2711 lines
197 KiB
Plaintext
2711 lines
197 KiB
Plaintext
209 significant shell pairs computed in 0.000137 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.033047 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 6.5195551328
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------------------
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Nuclear repulsion energy = 0.1533846987
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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
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
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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|
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Total CPU time for reading integrals = 0.898 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 | -0.7932200678 | -0.3930365101 | 1.000000 |
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| 2 | -0.8678732227 | -0.4125953165 | 0.088363 |
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| 3 | -0.9627967923 | -0.5279009066 | 0.069715 |
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||
| 4 | -0.9947581380 | -0.5901754052 | 0.024963 |
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||
| 5 | -0.9992711583 | -0.6116191846 | 0.008134 |
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||
| 6 | -0.9998374025 | -0.6196164300 | 0.003354 |
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||
| 7 | -0.9999126004 | -0.6227594270 | 0.001361 |
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||
| 8 | -0.9999232401 | -0.6240105403 | 0.000548 |
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||
| 9 | -0.9999248119 | -0.6245090541 | 0.000219 |
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||
| 10 | -0.9999250501 | -0.6247073836 | 0.000088 |
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||
| 11 | -0.9999250867 | -0.6247861498 | 0.000035 |
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||
| 12 | -0.9999250923 | -0.6248173864 | 0.000014 |
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||
| 13 | -0.9999250932 | -0.6248297602 | 0.000005 |
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||
| 14 | -0.9999250933 | -0.6248346578 | 0.000002 |
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||
| 15 | -0.9999250933 | -0.6248365951 | 0.000001 |
|
||
| 16 | -0.9999250934 | -0.6248373611 | 0.000000 |
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||
| 17 | -0.9999250934 | -0.6248376639 | 0.000000 |
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||
| 18 | -0.9999250934 | -0.6248377835 | 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: -1.3067484999 au
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One-electron a energy: -0.6533742499 au
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||
One-electron b energy: -0.6533742499 au
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||
Kinetic energy: 0.9995207376 au
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||
Kinetic a energy: 0.4997603688 au
|
||
Kinetic b energy: 0.4997603688 au
|
||
Potential energy: -2.3062692375 au
|
||
Potential a energy: -1.1531346187 au
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||
Potential b energy: -1.1531346187 au
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||
-------------------------------------------------
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Two-electron energy: 0.1534387078 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1534387078 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7782764913 au
|
||
Hartree aa energy: 0.3124188918 au
|
||
Hartree ab energy: 0.1534387078 au
|
||
Hartree bb energy: 0.3124188918 au
|
||
Exchange energy: -0.6248377835 au
|
||
Exchange a energy: -0.3124188918 au
|
||
Exchange b energy: -0.3124188918 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1533097921 au
|
||
Nuclear repulsion: 0.1533846987 au
|
||
UHF energy: -0.9999250934 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603939 eV
|
||
UHF LUMO a energy: 1.260803 eV
|
||
UHF HOMOa-LUMOa gap: 14.864742 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603939 eV
|
||
UHF LUMO b energy: 1.260803 eV
|
||
UHF HOMOb-LUMOb gap : 14.864742 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.234849
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.998637
|
||
-------------------------------------------------
|
||
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 1.01074270 0.05246394 -0.05892055 0.05597949 -0.04894127
|
||
2 -0.00495801 -0.00465426 -0.23603533 0.05429744 -0.00504775
|
||
3 -0.00767783 0.09782121 2.54699832 -0.44636508 0.18894691
|
||
4 -0.00266014 -0.05204715 -1.99255919 0.38908426 -0.07408691
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00000249 -0.01517662 0.01129380 -0.15723017 0.63687781
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00001095 0.05320185 -0.04059838 0.56524400 -2.30196204
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00001304 -0.03572720 0.02087947 -0.33232146 1.24676762
|
||
14 0.00072139 -0.00119805 -0.02331389 0.00309679 -0.00258860
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00072139 -0.00119805 -0.02331389 0.00309679 -0.00258860
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00072097 -0.00123564 -0.02331997 0.00331129 -0.00419286
|
||
20 0.00095043 -0.01066588 -0.26884426 0.04680805 -0.02710125
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00095043 -0.01066588 -0.26884426 0.04680805 -0.02710125
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00095412 -0.01137276 -0.26865915 0.04392757 -0.02101129
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00000224 -0.00974202 0.00741189 -0.10205376 0.41548092
|
||
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 -0.00000224 -0.00974202 0.00741189 -0.10205376 0.41548092
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00000441 -0.02172509 0.01655359 -0.22800870 0.92964464
|
||
36 0.00553746 -0.72240476 0.11275720 0.05367958 -0.06888463
|
||
37 -0.00024158 -0.01994424 -0.00165353 -0.35212777 -0.10115134
|
||
38 -0.00345453 0.77212958 0.00791169 2.87558990 0.96807504
|
||
39 0.00055946 -0.86795121 0.12699812 -1.78142080 -0.61034765
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00004597 -0.00041787 0.04827643 0.02040596 -0.48217338
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00009016 0.00153333 -0.17442628 -0.07467424 1.75679615
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00001313 -0.00004647 0.10216687 0.02450728 -0.84612126
|
||
49 0.00002892 -0.00881008 -0.00065928 -0.02423200 -0.00822489
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00002892 -0.00881008 -0.00065928 -0.02423200 -0.00822489
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00006603 -0.00880665 -0.00079604 -0.02371100 -0.01113804
|
||
55 0.00031016 -0.07810116 -0.00372777 -0.31109966 -0.11100558
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00031016 -0.07810116 -0.00372777 -0.31109966 -0.11100558
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00023168 -0.07813605 -0.00460304 -0.31290138 -0.09889432
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00001294 -0.00029771 0.03126644 0.01358141 -0.31621605
|
||
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 -0.00001294 -0.00029771 0.03126644 0.01358141 -0.31621605
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00003600 -0.00066524 0.06964087 0.03058897 -0.70795201
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02865189
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02951969
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.41660376
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.46012156
|
||
5 0.41506184 0.59887630 0.05711220 -0.01374191 0.00000000
|
||
6 -0.59887630 0.41506184 -0.01374191 -0.05711220 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.29458500
|
||
8 -1.49831118 -2.16185389 -0.20548747 0.04944284 0.00000000
|
||
9 2.16185389 -1.49831118 0.04944284 0.20548747 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.05740347
|
||
11 0.84915925 1.22521827 0.13756706 -0.03310035 0.00000000
|
||
12 -1.22521827 0.84915925 -0.03310035 -0.13756706 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.75845125
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183668
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00002030 -0.00002929 0.00036723 -0.00008836 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183668
|
||
18 0.00002929 -0.00002030 -0.00008836 -0.00036723 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00599114
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.04310831
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00008488 0.00012247 -0.00157551 0.00037909 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.04310831
|
||
24 -0.00012247 0.00008488 0.00037909 0.00157551 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02413255
|
||
26 0.60408103 0.87160461 0.08216926 -0.01977095 0.00000000
|
||
27 -0.38979343 0.27015325 -0.00884184 -0.03674721 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.18904367
|
||
29 0.27015325 0.38979343 0.03674721 -0.00884184 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.27015934 0.38980222 0.03664388 -0.00881697 0.00000000
|
||
32 -0.87160461 0.60408103 -0.01977095 -0.08216926 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.18904367
|
||
34 -0.38980222 0.27015934 -0.00881697 -0.03664388 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.42164781
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02126136
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05960549
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.51053392
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.45102387
|
||
40 0.05081549 0.07331967 -0.76874664 0.18497001 0.00000000
|
||
41 -0.07331967 0.05081549 0.18497001 0.76874664 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.61372478
|
||
43 -0.18506957 -0.26702956 2.79999558 -0.67371379 0.00000000
|
||
44 0.26702956 -0.18506957 -0.67371379 -2.79999558 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.23490223
|
||
46 0.08910342 0.12856380 -1.49977431 0.36086437 0.00000000
|
||
47 -0.12856380 0.08910342 0.36086437 1.49977431 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.29383769
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00238479
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00019496 0.00028130 0.00003177 -0.00000765 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00238479
|
||
53 -0.00028130 0.00019496 -0.00000765 -0.00003177 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00510554
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05162619
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00080309 -0.00115874 -0.00013417 0.00003228 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05162619
|
||
59 0.00115874 -0.00080309 0.00003228 0.00013417 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03940190
|
||
61 0.07460644 0.10764668 -1.12131753 0.26980296 0.00000000
|
||
62 -0.04814106 0.03336501 0.12065955 0.50146845 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.39860500
|
||
64 0.03336501 0.04814106 -0.50146845 0.12065955 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.03342000 0.04822040 -0.50146035 0.12065760 0.00000000
|
||
67 -0.10764668 0.07460644 0.26980296 1.12131753 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.39860500
|
||
69 -0.04822040 0.03342000 0.12065760 0.50146035 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.89066125
|
||
11 12 13 14 15
|
||
1 2.91285535 0.00636371 0.04432355 0.00000000 0.00000000
|
||
2 1.32305810 -0.04637725 -0.02455033 0.00000000 0.00000000
|
||
3 -6.85170128 0.10473850 -0.07589266 0.00000000 0.00000000
|
||
4 0.76860611 -0.14071007 0.02146285 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 2.14754828 -0.60352358
|
||
6 0.00000000 0.00000000 0.00000000 -0.60352358 -2.14754828
|
||
7 -0.02983021 -0.05779263 -1.84668473 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -8.15428039 2.29159015
|
||
9 0.00000000 0.00000000 0.00000000 2.29159015 8.15428039
|
||
10 0.11222610 0.20849358 7.00047542 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.55539481 -0.43711122
|
||
12 0.00000000 0.00000000 0.00000000 -0.43711122 -1.55539481
|
||
13 0.01193026 -0.11864473 -1.30437660 0.00000000 0.00000000
|
||
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43 0.00000000 0.00000000 -0.00961590 -0.00053172 0.00000000
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44 0.00000000 0.00000000 -0.00053172 0.00961590 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.09349464
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46 0.00000000 0.00000000 0.00241935 0.00013378 0.00000000
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47 0.00000000 0.00000000 0.00013378 -0.00241935 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02377270
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49 -0.00000026 -0.00010402 0.00000000 0.00000000 -0.02509060
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50 -0.00012011 0.00000030 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.00301951 -0.00016697 0.00000000
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52 0.00000026 0.00010402 0.00000000 0.00000000 -0.02509060
|
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53 0.00000000 0.00000000 -0.00016697 0.00301951 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.04826922
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55 0.00000012 0.00004929 0.00000000 0.00000000 0.01992118
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56 0.00005691 -0.00000014 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00143091 0.00007912 0.00000000
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58 -0.00000012 -0.00004929 0.00000000 0.00000000 0.01992118
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59 0.00000000 0.00000000 0.00007912 -0.00143091 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01475727
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61 0.00000000 0.00000000 0.00319468 0.00017665 0.00000000
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62 0.00000000 0.00000000 0.00007900 -0.00142870 0.00000000
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63 0.00000000 0.00000016 0.00000000 0.00000000 -0.01409217
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64 0.00000000 0.00000000 0.00142870 0.00007900 0.00000000
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65 0.00000019 -0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00143304 0.00007924 0.00000000
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67 0.00000000 0.00000000 0.00017665 -0.00319468 0.00000000
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68 -0.00000000 -0.00000016 0.00000000 0.00000000 -0.01409217
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69 0.00000000 0.00000000 0.00007924 -0.00143304 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03183420
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14379587
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07413159
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00158805
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.08481108
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5 0.00000000 0.00000000 -0.00017826 0.00411250 0.00000000
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6 0.00000000 0.00000000 0.00411250 0.00017826 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.04002565
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8 0.00000000 0.00000000 0.00037165 -0.00857417 0.00000000
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9 0.00000000 0.00000000 -0.00857417 -0.00037165 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.08707853
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11 0.00000000 0.00000000 -0.00010068 0.00232268 0.00000000
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12 0.00000000 0.00000000 0.00232268 0.00010068 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02374566
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14 -0.00000163 0.00010468 0.00000000 0.00000000 -0.02412219
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15 -0.00012088 -0.00000188 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00013183 -0.00304128 0.00000000
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17 0.00000163 -0.00010468 0.00000000 0.00000000 -0.02412219
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18 0.00000000 0.00000000 -0.00304128 -0.00013183 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.04960993
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20 0.00000081 -0.00005223 0.00000000 0.00000000 0.00460384
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21 0.00006030 0.00000094 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.00006570 0.00151572 0.00000000
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23 -0.00000081 0.00005223 0.00000000 0.00000000 0.00460384
|
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24 0.00000000 0.00000000 0.00151572 0.00006570 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232692
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26 0.00000000 0.00000000 -0.00011469 0.00264601 0.00000000
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27 0.00000000 0.00000000 0.00118333 0.00005129 0.00000000
|
||
28 0.00000000 -0.00000022 0.00000000 0.00000000 -0.01233824
|
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29 0.00000000 0.00000000 -0.00005129 0.00118333 0.00000000
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30 0.00000026 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.00005151 0.00118834 0.00000000
|
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32 0.00000000 0.00000000 0.00264601 0.00011469 0.00000000
|
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33 -0.00000000 0.00000022 0.00000000 0.00000000 -0.01233824
|
||
34 0.00000000 0.00000000 0.00118834 0.00005151 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.02796291
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05323558
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02685978
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00411712
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.03167218
|
||
40 0.00000000 0.00000000 0.00000191 -0.00004405 0.00000000
|
||
41 0.00000000 0.00000000 -0.00004405 -0.00000191 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01690726
|
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43 0.00000000 0.00000000 -0.00000347 0.00008007 0.00000000
|
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44 0.00000000 0.00000000 0.00008007 0.00000347 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.04326464
|
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46 0.00000000 0.00000000 0.00000129 -0.00002987 0.00000000
|
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47 0.00000000 0.00000000 -0.00002987 -0.00000129 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01208746
|
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49 0.01646771 -1.05937254 -0.00000000 0.00000000 0.61061329
|
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50 1.22325804 0.01901528 -0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 0.05297908 -1.22225360 0.00000000
|
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52 -0.01646771 1.05937254 0.00000000 0.00000000 0.61061329
|
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53 -0.00000000 0.00000000 -1.22225360 -0.05297908 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22327447
|
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55 -0.00798682 0.51379397 0.00000000 0.00000000 -0.29521787
|
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56 -0.59327817 -0.00922238 0.00000000 -0.00000000 0.00000000
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57 -0.00000000 0.00000000 -0.02569482 0.59279227 0.00000000
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58 0.00798682 -0.51379397 0.00000000 0.00000000 -0.29521787
|
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59 0.00000000 0.00000000 0.59279227 0.02569482 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59571441
|
||
61 0.00000000 0.00000000 0.00000084 -0.00001927 0.00000000
|
||
62 0.00000000 0.00000000 -0.00000862 -0.00000037 0.00000000
|
||
63 -0.00000005 0.00000291 0.00000000 0.00000000 -0.00672096
|
||
64 0.00000000 0.00000000 0.00000037 -0.00000862 0.00000000
|
||
65 -0.00000336 -0.00000005 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000014 -0.00000333 0.00000000
|
||
67 0.00000000 0.00000000 -0.00001927 -0.00000084 0.00000000
|
||
68 0.00000005 -0.00000291 0.00000000 0.00000000 -0.00672096
|
||
69 0.00000000 0.00000000 -0.00000333 -0.00000014 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01577014
|
||
61 62 63 64 65
|
||
1 14.61715674 2.34577241 0.00000000 0.00000000 -1.53008233
|
||
2 -3.30628764 -0.49650076 0.00000000 0.00000000 0.31073216
|
||
3 -9.67678205 -1.57657930 0.00000000 0.00000000 1.04474885
|
||
4 -3.86081351 -0.61316074 0.00000000 0.00000000 0.37028406
|
||
5 0.00000000 0.00000000 -1.20929733 0.63400274 0.00000000
|
||
6 0.00000000 0.00000000 0.63400274 1.20929733 0.00000000
|
||
7 -0.16208691 1.10315869 0.00000000 0.00000000 0.26187076
|
||
8 0.00000000 0.00000000 7.98990317 -4.18889582 0.00000000
|
||
9 0.00000000 0.00000000 -4.18889582 -7.98990317 -0.00000000
|
||
10 1.14114728 -7.36813618 0.00000000 0.00000000 -1.78599801
|
||
11 0.00000000 0.00000000 -0.59118863 0.30994463 0.00000000
|
||
12 0.00000000 0.00000000 0.30994463 0.59118863 0.00000000
|
||
13 -0.07796729 0.53986289 0.00000000 0.00000000 0.10744764
|
||
14 -0.57720022 -0.10616288 0.00000000 0.00000000 0.06896543
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00014624 0.00007667 0.00000000
|
||
17 -0.57720022 -0.10616288 0.00000000 0.00000000 0.06896543
|
||
18 0.00000000 0.00000000 0.00007667 0.00014624 0.00000000
|
||
19 -0.57944199 -0.10290792 0.00000000 0.00000000 0.08226672
|
||
20 0.95832263 0.16033202 0.00000000 0.00000000 -0.10062814
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00011801 -0.00006187 0.00000000
|
||
23 0.95832263 0.16033202 0.00000000 0.00000000 -0.10062814
|
||
24 0.00000000 0.00000000 -0.00006187 -0.00011801 0.00000000
|
||
25 0.95989058 0.15842527 0.00000000 0.00000000 -0.11432679
|
||
26 0.00000000 0.00000000 -4.47989433 2.34869062 -0.00000000
|
||
27 0.00000000 0.00000000 1.05036638 2.00346965 0.00000000
|
||
28 -0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
||
29 0.00000000 0.00000000 -2.00346965 1.05036638 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -2.00344760 1.05035482 0.00000000
|
||
32 0.00000000 0.00000000 2.34869062 4.47989433 0.00000000
|
||
33 -0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
||
34 0.00000000 0.00000000 1.05035482 2.00344760 0.00000000
|
||
35 -0.64822430 4.14035877 0.00000000 0.00000000 1.01237631
|
||
36 2.22870593 -2.46935217 -0.00000000 0.00000000 14.44246744
|
||
37 -0.54417798 0.55783186 0.00000000 0.00000000 -3.24709717
|
||
38 -1.43716600 1.67127214 0.00000000 0.00000000 -9.54145617
|
||
39 -0.62220248 0.61360566 0.00000000 0.00000000 -3.81869874
|
||
40 0.00000000 0.00000000 -0.12511296 0.06559343 0.00000000
|
||
41 0.00000000 0.00000000 0.06559343 0.12511296 0.00000000
|
||
42 0.07835371 -0.61475038 0.00000000 0.00000000 -0.02197996
|
||
43 0.00000000 0.00000000 0.87188239 -0.45710498 0.00000000
|
||
44 0.00000000 0.00000000 -0.45710498 -0.87188239 0.00000000
|
||
45 -0.51119532 4.38751722 0.00000000 0.00000000 0.14567910
|
||
46 0.00000000 0.00000000 -0.06024505 0.03158489 0.00000000
|
||
47 0.00000000 0.00000000 0.03158489 0.06024505 0.00000000
|
||
48 0.05742915 -0.28635707 0.00000000 0.00000000 -0.01368325
|
||
49 -0.07728896 0.08690964 0.00000000 0.00000000 -0.57876142
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00148446 -0.00077826 0.00000000
|
||
52 -0.07728896 0.08690964 0.00000000 0.00000000 -0.57876142
|
||
53 0.00000000 0.00000000 -0.00077826 -0.00148446 0.00000000
|
||
54 -0.06581312 0.10570698 0.00000000 0.00000000 -0.57959211
|
||
55 0.14299402 -0.15872416 0.00000000 0.00000000 0.93932237
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00118388 0.00062068 0.00000000
|
||
58 0.14299402 -0.15872416 0.00000000 0.00000000 0.93932237
|
||
59 0.00000000 0.00000000 0.00062068 0.00118388 0.00000000
|
||
60 0.13091565 -0.17434807 0.00000000 0.00000000 0.94051249
|
||
61 0.00000000 0.00000000 -0.49408141 0.25903387 0.00000000
|
||
62 0.00000000 0.00000000 0.11584347 0.22095992 0.00000000
|
||
63 0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
||
64 0.00000000 0.00000000 -0.22095992 0.11584347 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.22074187 0.11572915 0.00000000
|
||
67 0.00000000 0.00000000 0.25903387 0.49408141 0.00000000
|
||
68 0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
||
69 0.00000000 0.00000000 0.11572915 0.22074187 0.00000000
|
||
70 0.28147143 -2.49894233 0.00000000 0.00000000 -0.08104570
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.52565677 -54.99352384 53.38399218
|
||
2 0.00000000 0.00000000 0.08287860 26.67085245 -25.84373708
|
||
3 0.00000000 0.00000000 0.45568219 32.38702323 -31.55322533
|
||
4 0.00000000 0.00000000 0.06401276 15.50320190 -14.92779770
|
||
5 0.04764019 -0.16439092 0.00000000 0.00000000 0.00000000
|
||
6 -0.16439092 -0.04764019 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.84246794 -0.00751430 0.05541042
|
||
8 -0.30247826 1.04375489 0.00000000 0.00000000 0.00000000
|
||
9 1.04375489 0.30247826 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 5.14796172 0.03031855 -0.20529356
|
||
11 0.02371653 -0.08183809 0.00000000 0.00000000 0.00000000
|
||
12 -0.08183809 -0.02371653 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.43437815 0.02166702 0.06879997
|
||
14 0.00000000 0.00000000 0.01579995 -3.56651144 3.45626004
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00044488 0.00153514 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01579995 -3.56651144 3.45626004
|
||
18 0.00153514 0.00044488 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03922530 -3.57114074 3.44785993
|
||
20 0.00000000 0.00000000 -0.04225744 -3.32146761 3.23558863
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00036156 -0.00124762 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.04225744 -3.32146761 3.23558863
|
||
24 -0.00124762 -0.00036156 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.06228466 -3.31102882 3.25242101
|
||
26 0.16803167 -0.57982309 0.00000000 0.00000000 0.00000000
|
||
27 -0.25930477 -0.07514605 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.26531618 -0.00936672 0.03785844
|
||
29 0.07514605 -0.25930477 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07521383 -0.25953868 0.00000000 0.00000000 0.00000000
|
||
32 -0.57982309 -0.16803167 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.26531618 -0.00936672 0.03785844
|
||
34 -0.25953868 -0.07521383 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.83299997 -0.01992261 0.08664827
|
||
36 0.00000000 0.00000000 1.29745809 -52.87418958 -55.48731527
|
||
37 0.00000000 0.00000000 -0.24994411 25.64421087 26.86315335
|
||
38 0.00000000 0.00000000 -0.95908104 31.13371553 32.79112692
|
||
39 0.00000000 0.00000000 -0.27803681 14.91062615 15.52096571
|
||
40 -0.37594179 1.29725381 0.00000000 0.00000000 0.00000000
|
||
41 1.29725381 0.37594179 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.25917336 0.00535575 0.05565800
|
||
43 2.49920775 -8.62395959 0.00000000 0.00000000 0.00000000
|
||
44 -8.62395959 -2.49920775 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.04615574 -0.02233568 -0.20631068
|
||
46 -0.18497903 0.63830294 0.00000000 0.00000000 0.00000000
|
||
47 0.63830294 0.18497903 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.63659053 -0.02433119 0.06790363
|
||
49 0.00000000 0.00000000 -0.05192300 -3.42909677 -3.59245162
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00005878 0.00020282 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05192300 -3.42909677 -3.59245162
|
||
53 0.00020282 0.00005878 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.07009480 -3.43405783 -3.58422951
|
||
55 0.00000000 0.00000000 0.09396507 -3.19267681 -3.36226433
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00004720 -0.00016287 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.09396507 -3.19267681 -3.36226433
|
||
59 -0.00016287 -0.00004720 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.10941382 -3.18158093 -3.37868417
|
||
61 -1.40178990 4.83712468 0.00000000 0.00000000 0.00000000
|
||
62 2.16322792 0.62689950 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.99874022 0.00789550 0.03819182
|
||
64 -0.62689950 2.16322792 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.62690822 2.16325799 0.00000000 0.00000000 0.00000000
|
||
67 4.83712468 1.40178990 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.99874022 0.00789550 0.03819182
|
||
69 2.16325799 0.62690822 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.47209864 0.01655144 0.08735577
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.00553746 0.72240476 0.11275720 -0.05367958 0.06888463
|
||
2 0.00024158 0.01994424 -0.00165353 0.35212777 0.10115134
|
||
3 0.00345453 -0.77212958 0.00791169 -2.87558990 -0.96807504
|
||
4 -0.00055946 0.86795121 0.12699812 1.78142080 0.61034765
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 -0.54417798 -0.55783186 -0.00000000 0.00000000 3.24709717
|
||
3 -1.43716600 -1.67127214 -0.00000000 0.00000000 9.54145617
|
||
4 -0.62220248 -0.61360566 -0.00000000 0.00000000 3.81869874
|
||
5 0.00000000 0.00000000 0.06587213 0.12496645 0.00000000
|
||
6 0.00000000 0.00000000 -0.12496645 0.06587213 0.00000000
|
||
7 -0.07835371 -0.61475038 0.00000000 0.00000000 -0.02197996
|
||
8 0.00000000 0.00000000 -0.45904717 -0.87086139 0.00000000
|
||
9 0.00000000 0.00000000 0.87086139 -0.45904717 0.00000000
|
||
10 0.51119532 4.38751722 0.00000000 0.00000000 0.14567910
|
||
11 0.00000000 0.00000000 0.03171909 0.06017450 0.00000000
|
||
12 0.00000000 0.00000000 -0.06017450 0.03171909 0.00000000
|
||
13 -0.05742915 -0.28635707 0.00000000 0.00000000 -0.01368325
|
||
14 -0.07728896 -0.08690964 0.00000000 0.00000000 0.57876142
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00078157 0.00148272 0.00000000
|
||
17 -0.07728896 -0.08690964 0.00000000 0.00000000 0.57876142
|
||
18 0.00000000 0.00000000 -0.00148272 0.00078157 0.00000000
|
||
19 -0.06581312 -0.10570698 0.00000000 0.00000000 0.57959211
|
||
20 0.14299402 0.15872416 0.00000000 0.00000000 -0.93932237
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00062331 -0.00118249 0.00000000
|
||
23 0.14299402 0.15872416 0.00000000 0.00000000 -0.93932237
|
||
24 0.00000000 0.00000000 0.00118249 -0.00062331 0.00000000
|
||
25 0.13091565 0.17434807 0.00000000 0.00000000 -0.94051249
|
||
26 0.00000000 0.00000000 0.26013448 0.49350282 0.00000000
|
||
27 0.00000000 0.00000000 -0.22070117 0.11633568 0.00000000
|
||
28 -0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
||
29 0.00000000 0.00000000 0.11633568 0.22070117 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.11622087 0.22048337 0.00000000
|
||
32 0.00000000 0.00000000 -0.49350282 0.26013448 0.00000000
|
||
33 -0.12522504 -1.11882017 0.00000000 0.00000000 -0.03621365
|
||
34 0.00000000 0.00000000 -0.22048337 0.11622087 0.00000000
|
||
35 -0.28147143 -2.49894233 0.00000000 0.00000000 -0.08104570
|
||
36 14.61715674 -2.34577241 -0.00000000 0.00000000 1.53008233
|
||
37 -3.30628764 0.49650076 0.00000000 0.00000000 -0.31073216
|
||
38 -9.67678205 1.57657930 0.00000000 0.00000000 -1.04474885
|
||
39 -3.86081351 0.61316074 0.00000000 0.00000000 -0.37028406
|
||
40 0.00000000 0.00000000 0.63669656 1.20788120 0.00000000
|
||
41 0.00000000 0.00000000 -1.20788120 0.63669656 -0.00000000
|
||
42 0.16208691 1.10315869 0.00000000 0.00000000 0.26187076
|
||
43 0.00000000 0.00000000 -4.20669405 -7.98054672 0.00000000
|
||
44 0.00000000 0.00000000 7.98054672 -4.20669405 0.00000000
|
||
45 -1.14114728 -7.36813618 0.00000000 -0.00000000 -1.78599801
|
||
46 0.00000000 0.00000000 0.31126156 0.59049633 0.00000000
|
||
47 0.00000000 0.00000000 -0.59049633 0.31126156 0.00000000
|
||
48 0.07796729 0.53986289 0.00000000 0.00000000 0.10744764
|
||
49 -0.57720022 0.10616288 0.00000000 0.00000000 -0.06896543
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00007699 -0.00014607 0.00000000
|
||
52 -0.57720022 0.10616288 0.00000000 0.00000000 -0.06896543
|
||
53 0.00000000 0.00000000 0.00014607 -0.00007699 0.00000000
|
||
54 -0.57944199 0.10290792 0.00000000 0.00000000 -0.08226672
|
||
55 0.95832263 -0.16033202 0.00000000 0.00000000 0.10062814
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00006213 0.00011787 0.00000000
|
||
58 0.95832263 -0.16033202 0.00000000 0.00000000 0.10062814
|
||
59 0.00000000 0.00000000 -0.00011787 0.00006213 0.00000000
|
||
60 0.95989058 -0.15842527 0.00000000 0.00000000 0.11432679
|
||
61 0.00000000 0.00000000 2.35866999 4.47464823 -0.00000000
|
||
62 0.00000000 0.00000000 -2.00112352 1.05482929 -0.00000000
|
||
63 0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
||
64 0.00000000 0.00000000 1.05482929 2.00112352 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.05481768 2.00110150 0.00000000
|
||
67 0.00000000 0.00000000 -4.47464823 2.35866999 -0.00000000
|
||
68 0.29005217 1.85188688 0.00000000 0.00000000 0.45356051
|
||
69 0.00000000 0.00000000 -2.00110150 1.05481768 -0.00000000
|
||
70 0.64822430 4.14035877 0.00000000 0.00000000 1.01237631
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.29745809 -52.87418959 55.48731527
|
||
2 0.00000000 0.00000000 0.24994411 25.64421087 -26.86315335
|
||
3 0.00000000 0.00000000 0.95908104 31.13371553 -32.79112692
|
||
4 0.00000000 0.00000000 0.27803681 14.91062615 -15.52096571
|
||
5 -1.16476562 0.68375488 0.00000000 0.00000000 0.00000000
|
||
6 0.68375488 1.16476562 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.25917336 -0.00535575 0.05565800
|
||
8 7.74319686 -4.54550556 0.00000000 0.00000000 0.00000000
|
||
9 -4.54550556 -7.74319686 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.04615574 0.02233568 -0.20631068
|
||
11 -0.57311323 0.33643590 0.00000000 0.00000000 0.00000000
|
||
12 0.33643590 0.57311323 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.63659053 0.02433119 0.06790363
|
||
14 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00018211 -0.00010690 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05192300 -3.42909677 3.59245162
|
||
18 -0.00010690 -0.00018211 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07009480 -3.43405783 3.58422951
|
||
20 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00014623 0.00008584 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.09396507 -3.19267681 3.36226433
|
||
24 0.00008584 0.00014623 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.10941382 -3.18158093 3.37868417
|
||
26 -4.34311040 2.54954547 0.00000000 0.00000000 0.00000000
|
||
27 1.14019140 1.94229802 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182
|
||
29 -1.94229802 1.14019140 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.94232502 1.14020725 0.00000000 0.00000000 0.00000000
|
||
32 2.54954547 4.34311040 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.99874022 -0.00789550 0.03819182
|
||
34 1.14020725 1.94232502 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.47209864 -0.01655144 0.08735577
|
||
36 0.00000000 0.00000000 0.52565677 -54.99352383 -53.38399219
|
||
37 0.00000000 0.00000000 -0.08287860 26.67085244 25.84373709
|
||
38 0.00000000 0.00000000 -0.45568219 32.38702323 31.55322533
|
||
39 0.00000000 0.00000000 -0.06401276 15.50320190 14.92779771
|
||
40 0.14760172 -0.08664695 0.00000000 0.00000000 0.00000000
|
||
41 -0.08664695 -0.14760172 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.84246794 0.00751430 0.05541042
|
||
43 -0.93715648 0.55014099 0.00000000 0.00000000 0.00000000
|
||
44 0.55014099 0.93715648 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.14796172 -0.03031855 -0.20529356
|
||
46 0.07347999 -0.04313512 0.00000000 0.00000000 0.00000000
|
||
47 -0.04313512 -0.07347999 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.43437815 -0.02166702 0.06879997
|
||
49 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00137836 -0.00080914 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01579995 -3.56651144 -3.45626004
|
||
53 -0.00080914 -0.00137836 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03922530 -3.57114074 -3.44785993
|
||
55 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00112020 0.00065759 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.04225744 -3.32146761 -3.23558863
|
||
59 0.00065759 0.00112020 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.06228466 -3.31102882 -3.25242101
|
||
61 0.52060591 -0.30561241 0.00000000 0.00000000 0.00000000
|
||
62 -0.13667402 -0.23282204 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844
|
||
64 0.23282204 -0.13667402 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.23303206 -0.13679731 0.00000000 0.00000000 0.00000000
|
||
67 -0.30561241 -0.52060591 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.26531618 0.00936672 0.03785844
|
||
69 -0.13679731 -0.23303206 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.83299997 0.01992261 0.08664827
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993554
|
||
2 0.04633365
|
||
3 0.24761370
|
||
4 0.35202321
|
||
5 0.46369767
|
||
6 0.47769482
|
||
7 0.47769482
|
||
8 0.54527617
|
||
9 0.54527617
|
||
10 0.60128732
|
||
11 1.12842976
|
||
12 1.22287609
|
||
13 1.78886544
|
||
14 1.82416819
|
||
15 1.82416819
|
||
16 1.89586702
|
||
17 1.89586702
|
||
18 1.96708578
|
||
19 2.06812718
|
||
20 2.06812718
|
||
21 2.06819543
|
||
22 2.06819543
|
||
23 2.07884221
|
||
24 2.11290331
|
||
25 2.11290331
|
||
26 2.11293678
|
||
27 2.11293678
|
||
28 2.12278406
|
||
29 3.05524889
|
||
30 3.13661485
|
||
31 4.39358351
|
||
32 4.42887787
|
||
33 4.42887787
|
||
34 4.48115452
|
||
35 4.48115452
|
||
36 4.56944984
|
||
37 6.05498165
|
||
38 6.05498165
|
||
39 6.05498281
|
||
40 6.05498281
|
||
41 6.05498350
|
||
42 6.05498350
|
||
43 6.05513480
|
||
44 6.08667993
|
||
45 6.08667993
|
||
46 6.08668004
|
||
47 6.08668004
|
||
48 6.08668048
|
||
49 6.08668048
|
||
50 6.08682730
|
||
51 8.12081162
|
||
52 8.12081162
|
||
53 8.12081851
|
||
54 8.12081851
|
||
55 8.12310637
|
||
56 8.16494729
|
||
57 8.16494729
|
||
58 8.16495269
|
||
59 8.16495269
|
||
60 8.16733405
|
||
61 9.63890908
|
||
62 9.68843379
|
||
63 9.69963493
|
||
64 9.69963493
|
||
65 9.70418104
|
||
66 9.74382463
|
||
67 9.74382463
|
||
68 9.78178481
|
||
69 22.28586142
|
||
70 22.59377119
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993554
|
||
2 0.04633365
|
||
3 0.24761370
|
||
4 0.35202321
|
||
5 0.46369767
|
||
6 0.47769482
|
||
7 0.47769482
|
||
8 0.54527617
|
||
9 0.54527617
|
||
10 0.60128732
|
||
11 1.12842976
|
||
12 1.22287609
|
||
13 1.78886544
|
||
14 1.82416819
|
||
15 1.82416819
|
||
16 1.89586702
|
||
17 1.89586702
|
||
18 1.96708578
|
||
19 2.06812718
|
||
20 2.06812718
|
||
21 2.06819543
|
||
22 2.06819543
|
||
23 2.07884221
|
||
24 2.11290331
|
||
25 2.11290331
|
||
26 2.11293678
|
||
27 2.11293678
|
||
28 2.12278406
|
||
29 3.05524889
|
||
30 3.13661485
|
||
31 4.39358351
|
||
32 4.42887787
|
||
33 4.42887787
|
||
34 4.48115452
|
||
35 4.48115452
|
||
36 4.56944984
|
||
37 6.05498165
|
||
38 6.05498165
|
||
39 6.05498281
|
||
40 6.05498281
|
||
41 6.05498350
|
||
42 6.05498350
|
||
43 6.05513480
|
||
44 6.08667993
|
||
45 6.08667993
|
||
46 6.08668004
|
||
47 6.08668004
|
||
48 6.08668048
|
||
49 6.08668048
|
||
50 6.08682730
|
||
51 8.12081162
|
||
52 8.12081162
|
||
53 8.12081851
|
||
54 8.12081851
|
||
55 8.12310637
|
||
56 8.16494729
|
||
57 8.16494729
|
||
58 8.16495269
|
||
59 8.16495269
|
||
60 8.16733405
|
||
61 9.63890908
|
||
62 9.68843379
|
||
63 9.69963493
|
||
64 9.69963493
|
||
65 9.70418104
|
||
66 9.74382463
|
||
67 9.74382463
|
||
68 9.78178481
|
||
69 22.28586142
|
||
70 22.59377119
|
||
|
||
Total CPU time for UHF = 1.556 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.551 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 | 0.548008 | 14.912070 |
|
||
| 2 | 0.548233 | 14.918176 |
|
||
| 3 | 0.791717 | 21.543714 |
|
||
| 4 | 0.791833 | 21.546861 |
|
||
| 5 | 0.856262 | 23.300088 |
|
||
| 6 | 0.857102 | 23.322943 |
|
||
| 7 | 0.994704 | 27.067283 |
|
||
| 8 | 1.004125 | 27.323627 |
|
||
| 9 | 1.033421 | 28.120815 |
|
||
| 10 | 1.033421 | 28.120815 |
|
||
| 11 | 1.039130 | 28.276180 |
|
||
| 12 | 1.039130 | 28.276180 |
|
||
| 13 | 1.050064 | 28.573708 |
|
||
| 14 | 1.050064 | 28.573708 |
|
||
| 15 | 1.050324 | 28.580777 |
|
||
| 16 | 1.050324 | 28.580777 |
|
||
| 17 | 1.126220 | 30.646019 |
|
||
| 18 | 1.127334 | 30.676323 |
|
||
| 19 | 1.704879 | 46.392126 |
|
||
| 20 | 1.705109 | 46.398374 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603939 -13.603939| 0.019094 0.019094| 0.964064 0.964064| -13.585531 -13.585531|
|
||
| 2| 1.260803 1.260803| -0.749917 -0.749917| 0.982421 0.982421| 0.524069 0.524069|
|
||
| 3| 6.737912 6.737912| -0.187217 -0.187217| 0.993248 0.993248| 6.551959 6.551959|
|
||
| 4| 9.579039 9.579039| -0.939720 -0.939720| 0.970491 0.970491| 8.667049 8.667049|
|
||
| 5| 12.617856 12.617856| -0.375933 -0.375933| 0.986606 0.986606| 12.246959 12.246959|
|
||
| 6| 12.998738 12.998738| -0.290852 -0.290852| 0.990427 0.990427| 12.710670 12.710670|
|
||
| 7| 12.998738 12.998738| -0.290852 -0.290852| 0.990427 0.990427| 12.710670 12.710670|
|
||
| 8| 14.837720 14.837720| -0.570981 -0.570981| 0.978488 0.978488| 14.279022 14.279022|
|
||
| 9| 14.837720 14.837720| -0.570981 -0.570981| 0.978488 0.978488| 14.279022 14.279022|
|
||
| 10| 16.361861 16.361861| -0.506044 -0.506044| 0.751392 0.751392| 15.981624 15.981624|
|
||
| 11| 30.706138 30.706138| -0.491593 -0.491593| 0.798745 0.798745| 30.313480 30.313480|
|
||
| 12| 33.276153 33.276153| -0.518055 -0.518055| 0.539409 0.539409| 32.996710 32.996710|
|
||
| 13| 48.677508 48.677508| -0.726616 -0.726616| 0.911119 0.911119| 48.015474 48.015474|
|
||
| 14| 49.638145 49.638145| -0.845444 -0.845444| 0.947212 0.947212| 48.837329 48.837329|
|
||
| 15| 49.638145 49.638145| -0.845444 -0.845444| 0.947212 0.947212| 48.837329 48.837329|
|
||
| 16| 51.589169 51.589169| -1.043805 -1.043805| 0.932109 0.932109| 50.616230 50.616230|
|
||
| 17| 51.589169 51.589169| -1.043805 -1.043805| 0.932109 0.932109| 50.616230 50.616230|
|
||
| 18| 53.527131 53.527131| -1.115687 -1.115687| 0.828269 0.828269| 52.603041 52.603041|
|
||
| 19| 56.276607 56.276607| -0.563039 -0.563039| 0.955311 0.955311| 55.738729 55.738729|
|
||
| 20| 56.276607 56.276607| -0.563039 -0.563039| 0.955311 0.955311| 55.738729 55.738729|
|
||
| 21| 56.278464 56.278464| -0.545885 -0.545885| 0.951981 0.951981| 55.758792 55.758792|
|
||
| 22| 56.278464 56.278464| -0.545885 -0.545885| 0.951981 0.951981| 55.758792 55.758792|
|
||
| 23| 56.568178 56.568178| -0.617637 -0.617637| 0.928504 0.928504| 55.994700 55.994700|
|
||
| 24| 57.495028 57.495028| -0.662943 -0.662943| 0.950562 0.950562| 56.864859 56.864859|
|
||
| 25| 57.495028 57.495028| -0.662943 -0.662943| 0.950562 0.950562| 56.864859 56.864859|
|
||
| 26| 57.495938 57.495938| -0.648816 -0.648816| 0.946358 0.946358| 56.881926 56.881926|
|
||
| 27| 57.495938 57.495938| -0.648816 -0.648816| 0.946358 0.946358| 56.881926 56.881926|
|
||
| 28| 57.763897 57.763897| -0.716481 -0.716481| 0.886305 0.886305| 57.128876 57.128876|
|
||
| 29| 83.137557 83.137557| 0.219519 0.219519| 0.625080 0.625080| 83.274774 83.274774|
|
||
| 30| 85.351638 85.351638| 0.534569 0.534569| 0.554575 0.554575| 85.648096 85.648096|
|
||
| 31| 119.555497 119.555497| -0.562427 -0.562427| 0.875863 0.875863| 119.062888 119.062888|
|
||
| 32| 120.515905 120.515905| -0.741683 -0.741683| 0.704143 0.704143| 119.993654 119.993654|
|
||
| 33| 120.515905 120.515905| -0.741683 -0.741683| 0.704143 0.704143| 119.993654 119.993654|
|
||
| 34| 121.938426 121.938426| -0.768978 -0.768978| 0.869768 0.869768| 121.269593 121.269593|
|
||
| 35| 121.938426 121.938426| -0.768978 -0.768978| 0.869768 0.869768| 121.269593 121.269593|
|
||
| 36| 124.341063 124.341063| -0.839377 -0.839377| 0.905255 0.905255| 123.581213 123.581213|
|
||
| 37| 164.764443 164.764443| -0.770319 -0.770319| 0.959513 0.959513| 164.025312 164.025312|
|
||
| 38| 164.764443 164.764443| -0.770319 -0.770319| 0.959513 0.959513| 164.025312 164.025312|
|
||
| 39| 164.764474 164.764474| -0.769544 -0.769544| 0.959488 0.959488| 164.026106 164.026106|
|
||
| 40| 164.764474 164.764474| -0.769544 -0.769544| 0.959488 0.959488| 164.026106 164.026106|
|
||
| 41| 164.764493 164.764493| -0.768600 -0.768600| 0.959434 0.959434| 164.027072 164.027072|
|
||
| 42| 164.764493 164.764493| -0.768600 -0.768600| 0.959434 0.959434| 164.027072 164.027072|
|
||
| 43| 164.768610 164.768610| -0.768271 -0.768271| 0.959258 0.959258| 164.031640 164.031640|
|
||
| 44| 165.626997 165.626997| -0.807167 -0.807167| 0.956818 0.956818| 164.854685 164.854685|
|
||
| 45| 165.626997 165.626997| -0.807167 -0.807167| 0.956818 0.956818| 164.854685 164.854685|
|
||
| 46| 165.627000 165.627000| -0.808693 -0.808693| 0.957399 0.957399| 164.852759 164.852759|
|
||
| 47| 165.627000 165.627000| -0.808693 -0.808693| 0.957399 0.957399| 164.852759 164.852759|
|
||
| 48| 165.627012 165.627012| -0.807912 -0.807912| 0.957371 0.957371| 164.853541 164.853541|
|
||
| 49| 165.627012 165.627012| -0.807912 -0.807912| 0.957371 0.957371| 164.853541 164.853541|
|
||
| 50| 165.631007 165.631007| -0.806924 -0.806924| 0.956057 0.956057| 164.859542 164.859542|
|
||
| 51| 220.978540 220.978540| -2.239323 -2.239323| 0.866367 0.866367| 219.038463 219.038463|
|
||
| 52| 220.978540 220.978540| -2.239323 -2.239323| 0.866367 0.866367| 219.038463 219.038463|
|
||
| 53| 220.978727 220.978727| -2.228249 -2.228249| 0.865048 0.865048| 219.051186 219.051186|
|
||
| 54| 220.978727 220.978727| -2.228249 -2.228249| 0.865048 0.865048| 219.051186 219.051186|
|
||
| 55| 221.040983 221.040983| -2.231994 -2.231994| 0.863237 0.863237| 219.114243 219.114243|
|
||
| 56| 222.179533 222.179533| -2.334049 -2.334049| 0.859646 0.859646| 220.173076 220.173076|
|
||
| 57| 222.179533 222.179533| -2.334049 -2.334049| 0.859646 0.859646| 220.173076 220.173076|
|
||
| 58| 222.179679 222.179679| -2.323085 -2.323085| 0.858423 0.858423| 220.185490 220.185490|
|
||
| 59| 222.179679 222.179679| -2.323085 -2.323085| 0.858423 0.858423| 220.185490 220.185490|
|
||
| 60| 222.244480 222.244480| -2.328727 -2.328727| 0.853956 0.853956| 220.255849 220.255849|
|
||
| 61| 262.288076 262.288076| -2.827931 -2.827931| 0.811432 0.811432| 259.993403 259.993403|
|
||
| 62| 263.635712 263.635712| -1.722073 -1.722073| 0.923917 0.923917| 262.044659 262.044659|
|
||
| 63| 263.940510 263.940510| -1.711353 -1.711353| 0.928432 0.928432| 262.351635 262.351635|
|
||
| 64| 263.940510 263.940510| -1.711353 -1.711353| 0.928432 0.928432| 262.351635 262.351635|
|
||
| 65| 264.064216 264.064216| -2.849479 -2.849479| 0.860450 0.860450| 261.612381 261.612381|
|
||
| 66| 265.142973 265.142973| -1.781708 -1.781708| 0.925289 0.925289| 263.494379 263.494379|
|
||
| 67| 265.142973 265.142973| -1.781708 -1.781708| 0.925289 0.925289| 263.494379 263.494379|
|
||
| 68| 266.175922 266.175922| -1.850823 -1.850823| 0.916167 0.916167| 264.480259 264.480259|
|
||
| 69| 606.429178 606.429178| -0.867463 -0.867463| 0.971479 0.971479| 605.586455 605.586455|
|
||
| 70| 614.807829 614.807829| -1.246294 -1.246294| 0.937465 0.937465| 613.639473 613.639473|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.585531 eV
|
||
UG0W0 LUMO energy: 0.524069 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109600 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028261 au
|
||
RPA@UG0W0 correlation energy: -0.028335 au
|
||
GM@UG0W0 total energy : -1.054110 au
|
||
GM@UG0W0 correlation energy: -0.054184 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.360202 | 9.801587 |
|
||
| 2 | 0.360385 | 9.806584 |
|
||
| 3 | 0.482830 | 13.138478 |
|
||
| 4 | 0.483917 | 13.168056 |
|
||
| 5 | 0.578734 | 15.748157 |
|
||
| 6 | 0.589485 | 16.040691 |
|
||
| 7 | 0.605306 | 16.471221 |
|
||
| 8 | 0.605306 | 16.471221 |
|
||
| 9 | 0.611824 | 16.648576 |
|
||
| 10 | 0.611824 | 16.648576 |
|
||
| 11 | 0.707435 | 19.250283 |
|
||
| 12 | 0.709155 | 19.297090 |
|
||
| 13 | 0.873981 | 23.782247 |
|
||
| 14 | 0.873981 | 23.782247 |
|
||
| 15 | 0.874056 | 23.784279 |
|
||
| 16 | 0.874056 | 23.784279 |
|
||
| 17 | 0.893434 | 24.311574 |
|
||
| 18 | 0.894634 | 24.344222 |
|
||
| 19 | 1.246083 | 33.907656 |
|
||
| 20 | 1.246095 | 33.907975 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.431436 0.186137 0.044721
|
||
3 -0.000000 -0.000000 -0.220424 0.048587 0.015639
|
||
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 1.191735 1.420232 0.547958
|
||
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 0.881427 -1.003389 -0.000000 1.783704 0.727542
|
||
10 1.003389 0.881427 0.000000 1.783704 0.727542
|
||
11 0.000000 -0.000000 0.412928 0.170510 0.080416
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.007307 0.013913 0.000000 0.000247 0.000144
|
||
14 0.013913 -0.007307 -0.000000 0.000247 0.000144
|
||
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 -0.121066 0.014657 0.008742
|
||
19 -0.000000 -0.000000 -0.006503 0.000042 0.000035
|
||
20 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.801587 eV f = 0.0000 <S**2> = 0.2556
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697937
|
||
1B -> 2B = -0.697937
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.806584 eV f = 0.0447 <S**2> = 0.2695
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698465
|
||
1B -> 2B = -0.698465
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.138478 eV f = 0.0156 <S**2> = 0.9641
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.696671
|
||
1B -> 3B = -0.696671
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.168056 eV f = 0.0000 <S**2> = 0.9647
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.695869
|
||
1B -> 3B = -0.695869
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.748157 eV f = 0.5480 <S**2> = 0.9061
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.475964
|
||
1A -> 5A = 0.475650
|
||
1A -> 10A = -0.195510
|
||
1B -> 4B = 0.475964
|
||
1B -> 5B = -0.475650
|
||
1B -> 10B = -0.195510
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.040691 eV f = 0.0000 <S**2> = 0.8924
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.493935
|
||
1A -> 5A = 0.460783
|
||
1A -> 10A = -0.193810
|
||
1B -> 4B = -0.493935
|
||
1B -> 5B = 0.460783
|
||
1B -> 10B = 0.193810
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.471221 eV f = 0.0000 <S**2> = 1.0017
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.704628
|
||
1B -> 6B = 0.443601
|
||
1B -> 7B = 0.547489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.471221 eV f = 0.0000 <S**2> = 1.0017
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.704628
|
||
1B -> 6B = -0.547489
|
||
1B -> 7B = 0.443601
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.648576 eV f = 0.7275 <S**2> = 0.9989
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.699546
|
||
1B -> 6B = -0.499530
|
||
1B -> 7B = -0.496319
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.648576 eV f = 0.7275 <S**2> = 0.9989
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.699546
|
||
1B -> 6B = -0.496319
|
||
1B -> 7B = 0.499530
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.250283 eV f = 0.0804 <S**2> = 0.8935
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.519206
|
||
1A -> 5A = 0.460729
|
||
1A -> 10A = -0.128526
|
||
1B -> 4B = -0.519206
|
||
1B -> 5B = -0.460729
|
||
1B -> 10B = -0.128526
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.297090 eV f = 0.0000 <S**2> = 0.8923
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.502452
|
||
1A -> 5A = -0.476460
|
||
1A -> 10A = 0.137757
|
||
1B -> 4B = -0.502452
|
||
1B -> 5B = -0.476460
|
||
1B -> 10B = -0.137757
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.782247 eV f = 0.0001 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.172596
|
||
1A -> 9A = 0.683162
|
||
1B -> 8B = -0.289417
|
||
1B -> 9B = 0.642447
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.782247 eV f = 0.0001 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.683162
|
||
1A -> 9A = -0.172596
|
||
1B -> 8B = -0.642447
|
||
1B -> 9B = -0.289417
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.784279 eV f = 0.0000 <S**2> = 0.9983
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.252856
|
||
1A -> 9A = -0.658210
|
||
1B -> 8B = -0.364076
|
||
1B -> 9B = 0.603842
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.784279 eV f = 0.0000 <S**2> = 0.9983
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.658210
|
||
1A -> 9A = 0.252856
|
||
1B -> 8B = -0.603842
|
||
1B -> 9B = -0.364076
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.311574 eV f = 0.0000 <S**2> = 1.0105
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.232145
|
||
1A -> 10A = 0.664541
|
||
1B -> 5B = 0.232145
|
||
1B -> 10B = -0.664541
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.344222 eV f = 0.0087 <S**2> = 0.9799
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.227979
|
||
1A -> 10A = 0.665949
|
||
1B -> 5B = -0.227979
|
||
1B -> 10B = 0.665949
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.907656 eV f = 0.0000 <S**2> = 1.0005
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704872
|
||
1B -> 11B = -0.704872
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.907975 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704843
|
||
1B -> 11B = 0.704843
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.152882
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999250934
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.522 seconds
|
||
|
||
Total CPU time for QuAcK = 18.529 seconds
|
||
|