2732 lines
198 KiB
Plaintext
2732 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000102 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.427177 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.6691783764
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------------------
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Nuclear repulsion energy = 0.1763924036
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
|
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
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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|
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Total CPU time for reading integrals = 1.046 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8171711720 | -0.4050534612 | 1.000000 |
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| 2 | -0.8727386772 | -0.4081393419 | 0.073535 |
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| 3 | -0.9467355973 | -0.4982065917 | 0.075792 |
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||
| 4 | -0.9891667387 | -0.5727995979 | 0.037117 |
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||
| 5 | -0.9983488911 | -0.6040122184 | 0.013595 |
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||
| 6 | -0.9997864187 | -0.6161376055 | 0.004976 |
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||
| 7 | -1.0000011411 | -0.6210086319 | 0.002081 |
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||
| 8 | -1.0000336618 | -0.6229945156 | 0.000864 |
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||
| 9 | -1.0000386891 | -0.6238056117 | 0.000355 |
|
||
| 10 | -1.0000394788 | -0.6241361818 | 0.000145 |
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||
| 11 | -1.0000396042 | -0.6242705381 | 0.000059 |
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||
| 12 | -1.0000396242 | -0.6243250121 | 0.000024 |
|
||
| 13 | -1.0000396275 | -0.6243470546 | 0.000010 |
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||
| 14 | -1.0000396280 | -0.6243559601 | 0.000004 |
|
||
| 15 | -1.0000396281 | -0.6243595539 | 0.000002 |
|
||
| 16 | -1.0000396281 | -0.6243610028 | 0.000001 |
|
||
| 17 | -1.0000396281 | -0.6243615865 | 0.000000 |
|
||
| 18 | -1.0000396281 | -0.6243618215 | 0.000000 |
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||
| 19 | -1.0000396281 | -0.6243619162 | 0.000000 |
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||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3530468743 au
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One-electron a energy: -0.6765234372 au
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One-electron b energy: -0.6765234372 au
|
||
Kinetic energy: 0.9985119821 au
|
||
Kinetic a energy: 0.4992559911 au
|
||
Kinetic b energy: 0.4992559911 au
|
||
Potential energy: -2.3515588564 au
|
||
Potential a energy: -1.1757794282 au
|
||
Potential b energy: -1.1757794282 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1766148427 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1766148427 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8009767588 au
|
||
Hartree aa energy: 0.3121809581 au
|
||
Hartree ab energy: 0.1766148427 au
|
||
Hartree bb energy: 0.3121809581 au
|
||
Exchange energy: -0.6243619162 au
|
||
Exchange a energy: -0.3121809581 au
|
||
Exchange b energy: -0.3121809581 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1764320316 au
|
||
Nuclear repulsion: 0.1763924036 au
|
||
UHF energy: -1.0000396281 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603206 eV
|
||
UHF LUMO a energy: 1.308208 eV
|
||
UHF HOMOa-LUMOa gap: 14.911413 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603206 eV
|
||
UHF LUMO b energy: 1.308208 eV
|
||
UHF HOMOb-LUMOb gap : 14.911413 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.231411
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.994799
|
||
-------------------------------------------------
|
||
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 1.01011142 0.07992029 0.08267111 -0.00376750 0.14238315
|
||
2 -0.00496206 -0.00514771 0.24668750 -0.01752139 0.04594572
|
||
3 -0.00745095 0.09191335 -2.64833072 0.12301232 -0.33161192
|
||
4 -0.00246476 -0.00660013 2.07629140 -0.28194122 0.05398278
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00022014 -0.00550226 -0.04477263 0.03034027 -0.57127023
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00079577 0.01589961 0.16107079 -0.10128342 2.06702744
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00035166 -0.02094773 -0.08373956 0.09284854 -1.15482105
|
||
14 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00071694 -0.00079966 0.02412031 -0.00134058 0.00171836
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00070670 -0.00175332 0.02442806 0.00277799 0.00733016
|
||
20 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00088496 -0.01199469 0.28051068 0.00021530 0.05644390
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00093274 -0.00915034 0.27873710 -0.01587346 0.03086275
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
|
||
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 0.00014347 -0.00344600 -0.02925062 0.01989247 -0.37080423
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00032692 -0.00729521 -0.06546989 0.04226598 -0.83175743
|
||
36 0.01267654 -0.72853362 -0.07147186 -0.03997098 0.17169146
|
||
37 -0.00122687 -0.01979179 -0.00225232 0.36540494 0.09254415
|
||
38 -0.00534356 0.77286156 0.04981670 -3.02611757 -0.74955121
|
||
39 -0.00074478 -0.87297898 -0.27320303 1.89044121 0.39878047
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00014384 -0.00318931 0.01821816 0.02037832 0.47931789
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00001310 0.01158297 -0.07164356 -0.07350624 -1.74912790
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00069911 -0.00461644 0.01899845 0.03513768 0.89499450
|
||
49 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00010405 -0.00879038 -0.00095679 0.02572424 0.00456029
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00004145 -0.00884759 0.00301542 0.02533496 0.01140532
|
||
55 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00010783 -0.07825335 0.00765816 0.32740894 0.10148932
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00056018 -0.07800399 -0.00784764 0.32889382 0.07056228
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
|
||
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 0.00000210 -0.00210752 0.01161054 0.01348257 0.31203693
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00011439 -0.00473378 0.02797490 0.02989200 0.70066039
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09061227
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09265090
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70859439
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.57563865
|
||
5 0.30773595 0.64135622 -0.16400801 0.01645967 0.00000000
|
||
6 0.64135622 -0.30773595 0.01645967 0.16400801 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.38204311
|
||
8 -1.11103841 -2.31552864 0.59014954 -0.05922678 0.00000000
|
||
9 -2.31552864 1.11103841 -0.05922678 -0.59014954 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.36957189
|
||
11 0.62604748 1.30475316 -0.37963258 0.03809952 0.00000000
|
||
12 1.30475316 -0.62604748 0.03809952 0.37963258 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.95514438
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00017243 -0.00035936 -0.00159548 0.00016012 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00125394
|
||
18 -0.00035936 0.00017243 0.00016012 0.00159548 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01143569
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00075923 0.00158233 0.00714259 -0.00071682 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09225025
|
||
24 0.00158233 -0.00075923 -0.00071682 -0.00714259 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04244280
|
||
26 0.44799696 0.93367590 -0.23708392 0.02379349 0.00000000
|
||
27 0.41755255 -0.20035033 0.01064077 0.10602715 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
|
||
29 0.20035033 0.41755255 -0.10602715 0.01064077 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.20041810 0.41769381 -0.10542769 0.01058061 0.00000000
|
||
32 0.93367590 -0.44799696 0.02379349 0.23708392 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.24699375
|
||
34 0.41769381 -0.20041810 0.01058061 0.10542769 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.54886769
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05250152
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09245048
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68829092
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.57617455
|
||
40 0.09718537 0.20254521 0.75868143 -0.07614046 0.00000000
|
||
41 0.20254521 -0.09718537 -0.07614046 -0.75868143 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58259966
|
||
43 -0.35409826 -0.73798049 -2.76322178 0.27731398 0.00000000
|
||
44 -0.73798049 0.35409826 0.27731398 2.76322178 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.11955256
|
||
46 0.17427115 0.36320062 1.48896671 -0.14943111 0.00000000
|
||
47 0.36320062 -0.17427115 -0.14943111 -1.48896671 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27660698
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00061622 0.00128427 -0.00039250 0.00003939 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00163829
|
||
53 0.00128427 -0.00061622 0.00003939 0.00039250 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00918508
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00264911 -0.00552104 0.00171524 -0.00017214 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08166364
|
||
59 -0.00552104 0.00264911 -0.00017214 -0.00171524 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04578277
|
||
61 0.14233901 0.29665045 1.10631372 -0.11102846 0.00000000
|
||
62 0.13266612 -0.06365594 -0.04965344 -0.49475854 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
|
||
64 0.06365594 0.13266612 0.49475854 -0.04965344 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.06389018 0.13315429 0.49461651 -0.04963918 0.00000000
|
||
67 0.29665045 -0.14233901 -0.11102846 -1.10631372 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37840654
|
||
69 0.13315429 -0.06389018 -0.04963918 -0.49461651 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84377132
|
||
11 12 13 14 15
|
||
1 -2.81603543 0.73888128 0.08569726 0.00000000 0.00000000
|
||
2 -1.26010749 0.40064482 0.10155947 0.00000000 0.00000000
|
||
3 6.59205293 -1.84512322 -0.28277282 0.00000000 0.00000000
|
||
4 -0.71032332 0.35252748 0.04384714 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.29667924 -2.11817353
|
||
6 0.00000000 0.00000000 0.00000000 2.11817353 0.29667924
|
||
7 0.04065626 0.08506374 1.70953367 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.12622880 8.04083244
|
||
9 0.00000000 0.00000000 0.00000000 -8.04083244 -1.12622880
|
||
10 -0.15564402 -0.32171444 -6.49726513 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.21374070 -1.52602487
|
||
12 0.00000000 0.00000000 0.00000000 1.52602487 0.21374070
|
||
13 -0.01199356 0.10389146 1.19613446 0.00000000 0.00000000
|
||
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52 0.00000243 0.00259739 0.00000000 0.00000000 0.18862263
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53 0.00000000 0.00000000 -0.05580752 -0.01087898 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.41346358
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55 0.00000115 0.00123082 0.00000000 0.00000000 -0.11124599
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56 0.00142122 -0.00000133 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00515516 -0.02644521 0.00000000
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58 -0.00000115 -0.00123082 0.00000000 0.00000000 -0.11124599
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59 0.00000000 0.00000000 0.02644521 0.00515516 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.17449583
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61 0.00000000 0.00000000 0.00370466 -0.01900436 0.00000000
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62 0.00000000 0.00000000 0.00849901 0.00165678 0.00000000
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63 0.00000001 0.00000823 0.00000000 0.00000000 0.05058598
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64 0.00000000 0.00000000 0.00165678 -0.00849901 0.00000000
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65 0.00000951 -0.00000001 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00169590 -0.00869969 0.00000000
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67 0.00000000 0.00000000 0.01900436 0.00370466 0.00000000
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68 -0.00000001 -0.00000823 0.00000000 0.00000000 0.05058598
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69 0.00000000 0.00000000 0.00869969 0.00169590 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.11563085
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.52595719
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.19776562
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.32603800
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.10007111
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8 0.00000000 0.00000000 -0.00274874 -0.05145486 0.00000000
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9 0.00000000 0.00000000 -0.05145486 0.00274874 0.00000000
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11 0.00000000 0.00000000 0.00072999 0.01366504 0.00000000
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12 0.00000000 0.00000000 0.01366504 -0.00072999 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.10602839
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15 0.00302020 -0.00002566 0.00000000 0.00000000 0.00000000
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20 0.00001107 0.00130317 0.00000000 0.00000000 -0.08140519
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21 -0.00150477 0.00001279 0.00000000 0.00000000 0.00000000
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23 -0.00001107 -0.00130317 0.00000000 0.00000000 -0.08140519
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24 0.00000000 0.00000000 0.02849437 -0.00152218 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.22416369
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26 0.00000000 0.00000000 0.00087857 0.01644623 0.00000000
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27 0.00000000 0.00000000 0.00735498 -0.00039291 0.00000000
|
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28 0.00000007 0.00000829 0.00000000 0.00000000 0.05841579
|
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29 0.00000000 0.00000000 0.00039291 0.00735498 0.00000000
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30 -0.00000957 0.00000008 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00040386 0.00755994 0.00000000
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32 0.00000000 0.00000000 0.01644623 -0.00087857 0.00000000
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33 -0.00000007 -0.00000829 0.00000000 0.00000000 0.05841579
|
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34 0.00000000 0.00000000 0.00755994 -0.00040386 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.13596281
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.15326391
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.04885930
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.13313016
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00463253
|
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40 0.00000000 0.00000000 -0.00011034 -0.00206546 0.00000000
|
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41 0.00000000 0.00000000 -0.00206546 0.00011034 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.10797852
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43 0.00000000 0.00000000 0.00025398 0.00475430 0.00000000
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44 0.00000000 0.00000000 0.00475430 -0.00025398 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.27290822
|
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46 0.00000000 0.00000000 -0.00006707 -0.00125553 0.00000000
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47 0.00000000 0.00000000 -0.00125553 0.00006707 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.07313144
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49 0.00900161 1.05945987 0.00000000 0.00000000 -0.58154237
|
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50 -1.22335889 0.01039416 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.06519058 -1.22033005 0.00000000
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52 -0.00900161 -1.05945987 0.00000000 0.00000000 -0.58154237
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53 0.00000000 0.00000000 -1.22033005 0.06519058 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.15163508
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55 -0.00436581 -0.51384155 0.00000000 0.00000000 0.27317998
|
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56 0.59333312 -0.00504120 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.03162299 0.59196416 0.00000000
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58 0.00436581 0.51384155 0.00000000 0.00000000 0.27317998
|
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59 0.00000000 0.00000000 0.59196416 -0.03162299 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.57653106
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61 0.00000000 0.00000000 -0.00008380 -0.00156866 0.00000000
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62 0.00000000 0.00000000 -0.00070153 0.00003748 0.00000000
|
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63 -0.00000010 -0.00001233 0.00000000 0.00000000 0.04203909
|
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64 0.00000000 0.00000000 -0.00003748 -0.00070153 0.00000000
|
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65 0.00001423 -0.00000012 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 -0.00003981 -0.00074530 0.00000000
|
||
67 0.00000000 0.00000000 -0.00156866 0.00008380 0.00000000
|
||
68 0.00000010 0.00001233 0.00000000 0.00000000 0.04203909
|
||
69 0.00000000 0.00000000 -0.00074530 0.00003981 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.09952047
|
||
61 62 63 64 65
|
||
1 14.05921717 0.00000000 0.00000000 4.82827069 0.26694549
|
||
2 -3.19602812 0.00000000 0.00000000 -0.99976874 -0.05399548
|
||
3 -9.27703967 0.00000000 0.00000000 -3.31987293 -0.14592258
|
||
4 -3.72620927 0.00000000 0.00000000 -1.21186022 -0.08261094
|
||
5 0.00000000 0.34147980 1.29235665 0.00000000 0.00000000
|
||
6 0.00000000 1.29235665 -0.34147980 0.00000000 0.00000000
|
||
7 -0.07386223 0.00000000 0.00000000 0.36327370 -1.23670793
|
||
8 0.00000000 -2.25935418 -8.55070029 0.00000000 0.00000000
|
||
9 0.00000000 -8.55070029 2.25935418 0.00000000 0.00000000
|
||
10 0.56820526 0.00000000 0.00000000 -2.44714304 8.01451154
|
||
11 0.00000000 0.16671899 0.63096090 0.00000000 0.00000000
|
||
12 0.00000000 0.63096090 -0.16671899 0.00000000 0.00000000
|
||
13 -0.03239674 0.00000000 0.00000000 0.18416948 -0.60114311
|
||
14 -0.54772821 0.00000000 0.00000000 -0.22705615 -0.01839857
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.00041320 0.00156378 0.00000000 0.00000000
|
||
17 -0.54772821 0.00000000 0.00000000 -0.22705615 -0.01839857
|
||
18 0.00000000 0.00156378 -0.00041320 0.00000000 0.00000000
|
||
19 -0.56360101 0.00000000 0.00000000 -0.19408606 -0.01669351
|
||
20 0.91131332 0.00000000 0.00000000 0.35155223 0.01357808
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00034329 -0.00129921 0.00000000 0.00000000
|
||
23 0.91131332 0.00000000 0.00000000 0.35155223 0.01357808
|
||
24 0.00000000 -0.00129921 0.00034329 0.00000000 0.00000000
|
||
25 0.92385939 0.00000000 0.00000000 0.32679591 0.01343636
|
||
26 0.00000000 1.26728749 4.79614733 0.00000000 0.00000000
|
||
27 0.00000000 2.14490229 -0.56674820 0.00000000 0.00000000
|
||
28 -0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
||
29 0.00000000 0.56674820 2.14490229 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.56665319 2.14454274 0.00000000 0.00000000
|
||
32 0.00000000 4.79614733 -1.26728749 0.00000000 0.00000000
|
||
33 -0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
||
34 0.00000000 2.14454274 -0.56665319 0.00000000 0.00000000
|
||
35 -0.32808143 0.00000000 0.00000000 1.37437483 -4.47640477
|
||
36 5.04144023 0.00000000 0.00000000 -13.10325848 -4.84219127
|
||
37 -1.21826687 0.00000000 0.00000000 2.91488024 1.08403733
|
||
38 -3.22584929 0.00000000 0.00000000 8.69727173 3.22077659
|
||
39 -1.38482132 0.00000000 0.00000000 3.42897775 1.30690081
|
||
40 0.00000000 0.06780759 0.25662305 0.00000000 0.00000000
|
||
41 0.00000000 0.25662305 -0.06780759 0.00000000 0.00000000
|
||
42 0.03060127 0.00000000 0.00000000 -0.16961241 0.43383284
|
||
43 0.00000000 -0.47803918 -1.80917617 0.00000000 0.00000000
|
||
44 0.00000000 -1.80917617 0.47803918 0.00000000 0.00000000
|
||
45 -0.33689012 0.00000000 0.00000000 1.21942076 -3.15564268
|
||
46 0.00000000 0.03193734 0.12086932 0.00000000 0.00000000
|
||
47 0.00000000 0.12086932 -0.03193734 0.00000000 0.00000000
|
||
48 0.01764244 0.00000000 0.00000000 -0.06470664 0.17680555
|
||
49 -0.16506745 0.00000000 0.00000000 0.53152546 0.21138547
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00228573 -0.00865054 0.00000000 0.00000000
|
||
52 -0.16506745 0.00000000 0.00000000 0.53152546 0.21138547
|
||
53 0.00000000 -0.00865054 0.00228573 0.00000000 0.00000000
|
||
54 -0.20377572 0.00000000 0.00000000 0.54113270 0.15056478
|
||
55 0.29459514 0.00000000 0.00000000 -0.85569287 -0.34274139
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00187501 0.00709611 0.00000000 0.00000000
|
||
58 0.29459514 0.00000000 0.00000000 -0.85569287 -0.34274139
|
||
59 0.00000000 0.00709611 -0.00187501 0.00000000 0.00000000
|
||
60 0.32340372 0.00000000 0.00000000 -0.86562603 -0.29087190
|
||
61 0.00000000 0.27192321 1.02911438 0.00000000 0.00000000
|
||
62 0.00000000 0.46023394 -0.12160776 0.00000000 0.00000000
|
||
63 0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
||
64 0.00000000 0.12160776 0.46023394 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.12110611 0.45833544 0.00000000 0.00000000
|
||
67 0.00000000 1.02911438 -0.27192321 0.00000000 0.00000000
|
||
68 0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
||
69 0.00000000 0.45833544 -0.12110611 0.00000000 0.00000000
|
||
70 0.20188243 0.00000000 0.00000000 -0.69876499 1.80759099
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.23550406 54.48756705 53.94990842
|
||
2 0.00000000 0.00000000 -0.07964440 -26.47291077 -26.06791116
|
||
3 0.00000000 0.00000000 -0.09939044 -31.99702097 -31.98033530
|
||
4 0.00000000 0.00000000 -0.14764417 -15.38619481 -15.05614325
|
||
5 0.32313897 -0.09392905 0.00000000 0.00000000 0.00000000
|
||
6 -0.09392905 -0.32313897 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.75216921 0.05868378 -0.01213730
|
||
8 -2.03252219 0.59080738 0.00000000 0.00000000 0.00000000
|
||
9 0.59080738 2.03252219 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 4.39936110 -0.21114810 0.03641042
|
||
11 0.16352932 -0.04753421 0.00000000 0.00000000 0.00000000
|
||
12 -0.04753421 -0.16352932 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.42683471 0.03102207 0.01055992
|
||
14 0.00000000 0.00000000 -0.02814556 3.54817158 3.47676870
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00830168 0.00241311 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.02814556 3.54817158 3.47676870
|
||
18 0.00241311 0.00830168 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05099767 3.52879225 3.49405964
|
||
20 0.00000000 0.00000000 0.03851898 3.25553253 3.30751815
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00694262 -0.00201806 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.03851898 3.25553253 3.30751815
|
||
24 -0.00201806 -0.00694262 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.03090403 3.28206289 3.28543825
|
||
26 1.12519453 -0.32706813 0.00000000 0.00000000 0.00000000
|
||
27 -0.14626931 -0.50320229 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.06000595 0.03737377 -0.00244510
|
||
29 0.50320229 -0.14626931 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.50508219 -0.14681576 0.00000000 0.00000000 0.00000000
|
||
32 -0.32706813 -1.12519453 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.06000595 0.03737377 -0.00244510
|
||
34 -0.14681576 -0.50508219 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.38934140 0.09600106 -0.01818224
|
||
36 0.00000000 0.00000000 0.34517027 53.02395182 -55.39249350
|
||
37 0.00000000 0.00000000 -0.04425311 -25.76509040 26.76812831
|
||
38 0.00000000 0.00000000 -0.31336202 -31.12874548 32.82667327
|
||
39 0.00000000 0.00000000 -0.00744940 -14.97782581 15.46368834
|
||
40 -1.28114293 0.37239874 0.00000000 0.00000000 0.00000000
|
||
41 0.37239874 1.28114293 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.39955988 -0.05902929 -0.01055348
|
||
43 8.49259809 -2.46860263 0.00000000 0.00000000 0.00000000
|
||
44 -2.46860263 -8.49259809 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.79018812 0.21220002 0.03069807
|
||
46 -0.63165680 0.18360808 0.00000000 0.00000000 0.00000000
|
||
47 0.18360808 0.63165680 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.73116928 -0.03075506 0.01139009
|
||
49 0.00000000 0.00000000 -0.00122186 3.45366638 -3.57048037
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00224977 0.00065395 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00122186 3.45366638 -3.57048037
|
||
53 0.00065395 0.00224977 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05664458 3.43380322 -3.58726746
|
||
55 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00185906 -0.00054039 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01405085 3.16546454 -3.39334028
|
||
59 -0.00054039 -0.00185906 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.06205970 3.19259331 -3.37196774
|
||
61 -4.76006383 1.38364091 0.00000000 0.00000000 0.00000000
|
||
62 0.61878302 2.12876526 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.16935056 -0.03745544 -0.00143243
|
||
64 -2.12876526 0.61878302 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -2.12925583 0.61892562 0.00000000 0.00000000 0.00000000
|
||
67 1.38364091 4.76006383 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.16935056 -0.03745544 -0.00143243
|
||
69 0.61892562 2.12925583 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.86315360 -0.09652260 -0.01558113
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.01267654 -0.72853362 0.07147186 -0.03997098 0.17169146
|
||
2 0.00122687 -0.01979179 0.00225232 0.36540494 0.09254415
|
||
3 0.00534356 0.77286156 -0.04981670 -3.02611757 -0.74955121
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66 0.00000000 0.00000000 0.00345547 -0.00673614 0.00000000
|
||
67 0.00000000 0.00000000 0.01465409 0.00751718 0.00000000
|
||
68 0.00000006 -0.00000829 0.00000000 0.00000000 0.05841579
|
||
69 0.00000000 0.00000000 0.00673614 0.00345547 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.13596281
|
||
61 62 63 64 65
|
||
1 5.04144023 0.00000000 -0.00000000 13.10325848 4.84219127
|
||
2 -1.21826687 0.00000000 0.00000000 -2.91488024 -1.08403733
|
||
3 -3.22584929 0.00000000 0.00000000 -8.69727173 -3.22077659
|
||
4 -1.38482132 0.00000000 0.00000000 -3.42897775 -1.30690081
|
||
5 0.00000000 -0.24450460 0.10329937 0.00000000 0.00000000
|
||
6 0.00000000 0.10329937 0.24450460 0.00000000 0.00000000
|
||
7 -0.03060127 0.00000000 0.00000000 -0.16961241 0.43383284
|
||
8 0.00000000 1.72374187 -0.72825396 0.00000000 0.00000000
|
||
9 0.00000000 -0.72825396 -1.72374187 0.00000000 0.00000000
|
||
10 0.33689012 0.00000000 0.00000000 1.21942076 -3.15564268
|
||
11 0.00000000 -0.11516154 0.04865395 0.00000000 0.00000000
|
||
12 0.00000000 0.04865395 0.11516154 0.00000000 0.00000000
|
||
13 -0.01764244 0.00000000 0.00000000 -0.06470664 0.17680555
|
||
14 -0.16506745 0.00000000 0.00000000 -0.53152546 -0.21138547
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00824204 0.00348213 0.00000000 0.00000000
|
||
17 -0.16506745 0.00000000 0.00000000 -0.53152546 -0.21138547
|
||
18 0.00000000 0.00348213 0.00824204 0.00000000 0.00000000
|
||
19 -0.20377572 0.00000000 0.00000000 -0.54113270 -0.15056478
|
||
20 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00676101 -0.00285642 0.00000000 0.00000000
|
||
23 0.29459514 0.00000000 0.00000000 0.85569287 0.34274139
|
||
24 0.00000000 -0.00285642 -0.00676101 0.00000000 0.00000000
|
||
25 0.32340372 0.00000000 0.00000000 0.86562603 0.29087190
|
||
26 0.00000000 -0.98051676 0.41425298 0.00000000 0.00000000
|
||
27 0.00000000 0.18525957 0.43850042 0.00000000 0.00000000
|
||
28 -0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
||
29 0.00000000 -0.43850042 0.18525957 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.43669157 0.18449535 0.00000000 0.00000000
|
||
32 0.00000000 0.41425298 0.98051676 0.00000000 0.00000000
|
||
33 -0.09613346 0.00000000 0.00000000 -0.31276345 0.81532658
|
||
34 0.00000000 0.18449535 0.43669157 0.00000000 0.00000000
|
||
35 -0.20188243 0.00000000 0.00000000 -0.69876499 1.80759099
|
||
36 14.05921717 0.00000000 0.00000000 -4.82827069 -0.26694549
|
||
37 -3.19602812 0.00000000 0.00000000 0.99976874 0.05399548
|
||
38 -9.27703967 0.00000000 0.00000000 3.31987293 0.14592258
|
||
39 -3.72620927 0.00000000 0.00000000 1.21186022 0.08261094
|
||
40 0.00000000 -1.23132800 0.52021681 0.00000000 0.00000000
|
||
41 0.00000000 0.52021681 1.23132800 0.00000000 0.00000000
|
||
42 0.07386223 0.00000000 0.00000000 0.36327370 -1.23670793
|
||
43 0.00000000 8.14691259 -3.44194304 0.00000000 0.00000000
|
||
44 0.00000000 -3.44194304 -8.14691259 -0.00000000 0.00000000
|
||
45 -0.56820526 0.00000000 0.00000000 -2.44714304 8.01451154
|
||
46 0.00000000 -0.60116518 0.25398288 0.00000000 0.00000000
|
||
47 0.00000000 0.25398288 0.60116518 0.00000000 0.00000000
|
||
48 0.03239674 0.00000000 0.00000000 0.18416948 -0.60114311
|
||
49 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00148994 -0.00062948 0.00000000 0.00000000
|
||
52 -0.54772821 0.00000000 0.00000000 0.22705615 0.01839857
|
||
53 0.00000000 -0.00062948 -0.00148994 0.00000000 0.00000000
|
||
54 -0.56360101 0.00000000 0.00000000 0.19408606 0.01669351
|
||
55 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00123785 0.00052297 0.00000000 0.00000000
|
||
58 0.91131332 0.00000000 0.00000000 -0.35155223 -0.01357808
|
||
59 0.00000000 0.00052297 0.00123785 0.00000000 0.00000000
|
||
60 0.92385939 0.00000000 0.00000000 -0.32679591 -0.01343636
|
||
61 0.00000000 -4.56966000 1.93060982 0.00000000 0.00000000
|
||
62 0.00000000 0.86339496 2.04361408 0.00000000 0.00000000
|
||
63 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
||
64 0.00000000 -2.04361408 0.86339496 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -2.04327151 0.86325023 0.00000000 0.00000000
|
||
67 0.00000000 1.93060982 4.56966000 0.00000000 0.00000000
|
||
68 0.14886526 0.00000000 0.00000000 0.62020943 -2.00168448
|
||
69 0.00000000 0.86325023 2.04327151 0.00000000 0.00000000
|
||
70 0.32808143 0.00000000 0.00000000 1.37437483 -4.47640477
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.34517027 53.02395183 55.39249350
|
||
2 0.00000000 0.00000000 -0.04425311 -25.76509040 -26.76812831
|
||
3 0.00000000 0.00000000 -0.31336202 -31.12874548 -32.82667327
|
||
4 0.00000000 0.00000000 -0.00744940 -14.97782581 -15.46368834
|
||
5 -0.48485375 -1.24295007 0.00000000 0.00000000 0.00000000
|
||
6 -1.24295007 0.48485375 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.39955988 0.05902929 -0.01055348
|
||
8 3.21405829 8.23942052 0.00000000 0.00000000 0.00000000
|
||
9 8.23942052 -3.21405829 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.79018812 -0.21220002 0.03069807
|
||
11 -0.23905309 -0.61282613 0.00000000 0.00000000 0.00000000
|
||
12 -0.61282613 0.23905309 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.73116928 0.03075506 0.01139009
|
||
14 0.00000000 0.00000000 -0.00122186 3.45366638 3.57048037
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00085143 0.00218270 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00122186 3.45366638 3.57048037
|
||
18 0.00218270 -0.00085143 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.05664458 3.43380322 3.58726746
|
||
20 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00070357 -0.00180364 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01405085 3.16546454 3.39334028
|
||
24 -0.00180364 0.00070357 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.06205970 3.19259331 3.37196774
|
||
26 -1.80146552 -4.61815892 0.00000000 0.00000000 0.00000000
|
||
27 -2.06530346 0.80563987 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
|
||
29 -0.80563987 -2.06530346 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.80582553 -2.06577940 0.00000000 0.00000000 0.00000000
|
||
32 -4.61815892 1.80146552 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.16935056 0.03745544 -0.00143243
|
||
34 -2.06577940 0.80582553 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.86315360 0.09652260 -0.01558113
|
||
36 0.00000000 0.00000000 0.23550406 54.48756705 -53.94990843
|
||
37 0.00000000 0.00000000 -0.07964440 -26.47291077 26.06791116
|
||
38 0.00000000 0.00000000 -0.09939044 -31.99702097 31.98033530
|
||
39 0.00000000 0.00000000 -0.14764417 -15.38619481 15.05614325
|
||
40 0.12229326 0.31350569 0.00000000 0.00000000 0.00000000
|
||
41 0.31350569 -0.12229326 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.75216921 -0.05868378 -0.01213730
|
||
43 -0.76921629 -1.97192954 0.00000000 0.00000000 0.00000000
|
||
44 -1.97192954 0.76921629 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -4.39936110 0.21114810 0.03641042
|
||
46 0.06188834 0.15865426 0.00000000 0.00000000 0.00000000
|
||
47 0.15865426 -0.06188834 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.42683471 -0.03102207 0.01055992
|
||
49 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00314181 0.00805420 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.02814556 3.54817158 -3.47676870
|
||
53 0.00805420 -0.00314181 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05099767 3.52879225 -3.49405964
|
||
55 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00262746 -0.00673565 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.03851898 3.25553253 -3.30751815
|
||
59 -0.00673565 0.00262746 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.03090403 3.28206289 -3.28543825
|
||
61 0.42583445 1.09165073 0.00000000 0.00000000 0.00000000
|
||
62 0.48820105 -0.19043895 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
|
||
64 0.19043895 0.48820105 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.19115041 0.49002490 0.00000000 0.00000000 0.00000000
|
||
67 1.09165073 -0.42583445 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.06000595 -0.03737377 -0.00244510
|
||
69 0.49002490 -0.19115041 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.38934140 -0.09600106 -0.01818224
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49990859
|
||
2 0.04807575
|
||
3 0.25311610
|
||
4 0.35842477
|
||
5 0.42799335
|
||
6 0.47336949
|
||
7 0.47336949
|
||
8 0.54966432
|
||
9 0.54966432
|
||
10 0.66818082
|
||
11 1.11613319
|
||
12 1.22698710
|
||
13 1.79938265
|
||
14 1.81788539
|
||
15 1.81788539
|
||
16 1.90147419
|
||
17 1.90147419
|
||
18 1.94613660
|
||
19 2.06806851
|
||
20 2.06806851
|
||
21 2.06968923
|
||
22 2.06968923
|
||
23 2.09475626
|
||
24 2.11279748
|
||
25 2.11279748
|
||
26 2.11430455
|
||
27 2.11430455
|
||
28 2.21980377
|
||
29 3.04707131
|
||
30 3.15069066
|
||
31 4.42383043
|
||
32 4.42383043
|
||
33 4.45035025
|
||
34 4.48854140
|
||
35 4.48854140
|
||
36 4.59105589
|
||
37 6.05486689
|
||
38 6.05486689
|
||
39 6.05486779
|
||
40 6.05486779
|
||
41 6.05492270
|
||
42 6.05492270
|
||
43 6.05679034
|
||
44 6.08652993
|
||
45 6.08652993
|
||
46 6.08653368
|
||
47 6.08653368
|
||
48 6.08657554
|
||
49 6.08657554
|
||
50 6.08841369
|
||
51 8.12064983
|
||
52 8.12064983
|
||
53 8.12077796
|
||
54 8.12077796
|
||
55 8.12617589
|
||
56 8.16474152
|
||
57 8.16474152
|
||
58 8.16504429
|
||
59 8.16504429
|
||
60 8.18198192
|
||
61 9.63349960
|
||
62 9.69841839
|
||
63 9.69841839
|
||
64 9.71101899
|
||
65 9.72366713
|
||
66 9.74600212
|
||
67 9.74600212
|
||
68 9.78691239
|
||
69 22.23432836
|
||
70 22.67973874
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49990859
|
||
2 0.04807575
|
||
3 0.25311610
|
||
4 0.35842477
|
||
5 0.42799335
|
||
6 0.47336949
|
||
7 0.47336949
|
||
8 0.54966432
|
||
9 0.54966432
|
||
10 0.66818082
|
||
11 1.11613319
|
||
12 1.22698710
|
||
13 1.79938265
|
||
14 1.81788539
|
||
15 1.81788539
|
||
16 1.90147419
|
||
17 1.90147419
|
||
18 1.94613660
|
||
19 2.06806851
|
||
20 2.06806851
|
||
21 2.06968923
|
||
22 2.06968923
|
||
23 2.09475626
|
||
24 2.11279748
|
||
25 2.11279748
|
||
26 2.11430455
|
||
27 2.11430455
|
||
28 2.21980377
|
||
29 3.04707131
|
||
30 3.15069066
|
||
31 4.42383043
|
||
32 4.42383043
|
||
33 4.45035025
|
||
34 4.48854140
|
||
35 4.48854140
|
||
36 4.59105589
|
||
37 6.05486689
|
||
38 6.05486689
|
||
39 6.05486779
|
||
40 6.05486779
|
||
41 6.05492270
|
||
42 6.05492270
|
||
43 6.05679034
|
||
44 6.08652993
|
||
45 6.08652993
|
||
46 6.08653368
|
||
47 6.08653368
|
||
48 6.08657554
|
||
49 6.08657554
|
||
50 6.08841369
|
||
51 8.12064983
|
||
52 8.12064983
|
||
53 8.12077796
|
||
54 8.12077796
|
||
55 8.12617589
|
||
56 8.16474152
|
||
57 8.16474152
|
||
58 8.16504429
|
||
59 8.16504429
|
||
60 8.18198192
|
||
61 9.63349960
|
||
62 9.69841839
|
||
63 9.69841839
|
||
64 9.71101899
|
||
65 9.72366713
|
||
66 9.74600212
|
||
67 9.74600212
|
||
68 9.78691239
|
||
69 22.23432836
|
||
70 22.67973874
|
||
|
||
Total CPU time for UHF = 1.653 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.878 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 | 0.550920 | 14.991285 |
|
||
| 2 | 0.552066 | 15.022472 |
|
||
| 3 | 0.797367 | 21.697462 |
|
||
| 4 | 0.798136 | 21.718387 |
|
||
| 5 | 0.860124 | 23.405175 |
|
||
| 6 | 0.860313 | 23.410313 |
|
||
| 7 | 0.955716 | 26.006352 |
|
||
| 8 | 0.971562 | 26.437539 |
|
||
| 9 | 1.018990 | 27.728121 |
|
||
| 10 | 1.018990 | 27.728121 |
|
||
| 11 | 1.028717 | 27.992806 |
|
||
| 12 | 1.028717 | 27.992806 |
|
||
| 13 | 1.062458 | 28.910959 |
|
||
| 14 | 1.062458 | 28.910959 |
|
||
| 15 | 1.063091 | 28.928167 |
|
||
| 16 | 1.063091 | 28.928167 |
|
||
| 17 | 1.196658 | 32.562718 |
|
||
| 18 | 1.196826 | 32.567285 |
|
||
| 19 | 1.677982 | 45.660221 |
|
||
| 20 | 1.680678 | 45.733587 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603206 -13.603206| 0.034859 0.034859| 0.963074 0.963074| -13.569634 -13.569634|
|
||
| 2| 1.308208 1.308208| -0.779051 -0.779051| 0.981330 0.981330| 0.543702 0.543702|
|
||
| 3| 6.887640 6.887640| -0.172262 -0.172262| 0.993510 0.993510| 6.716496 6.716496|
|
||
| 4| 9.753235 9.753235| -1.002853 -1.002853| 0.967734 0.967734| 8.782740 8.782740|
|
||
| 5| 11.646292 11.646292| -0.381659 -0.381659| 0.985714 0.985714| 11.270086 11.270086|
|
||
| 6| 12.881040 12.881040| -0.313435 -0.313435| 0.989423 0.989423| 12.570920 12.570920|
|
||
| 7| 12.881040 12.881040| -0.313435 -0.313435| 0.989423 0.989423| 12.570920 12.570920|
|
||
| 8| 14.957128 14.957128| -0.578041 -0.578041| 0.978000 0.978000| 14.391804 14.391804|
|
||
| 9| 14.957128 14.957128| -0.578041 -0.578041| 0.978000 0.978000| 14.391804 14.391804|
|
||
| 10| 18.182126 18.182126| -0.617257 -0.617257| 0.965140 0.965140| 17.586387 17.586387|
|
||
| 11| 30.371531 30.371531| -0.561856 -0.561856| 0.670805 0.670805| 29.994635 29.994635|
|
||
| 12| 33.388020 33.388020| -0.203960 -0.203960| 0.509895 0.509895| 33.284021 33.284021|
|
||
| 13| 48.963696 48.963696| -0.720315 -0.720315| 0.805048 0.805048| 48.383807 48.383807|
|
||
| 14| 49.467181 49.467181| -0.850649 -0.850649| 0.942012 0.942012| 48.665860 48.665860|
|
||
| 15| 49.467181 49.467181| -0.850649 -0.850649| 0.942012 0.942012| 48.665860 48.665860|
|
||
| 16| 51.741748 51.741748| -1.069173 -1.069173| 0.930084 0.930084| 50.747327 50.747327|
|
||
| 17| 51.741748 51.741748| -1.069173 -1.069173| 0.930084 0.930084| 50.747327 50.747327|
|
||
| 18| 52.957074 52.957074| -0.731198 -0.731198| 0.825803 0.825803| 52.353249 52.353249|
|
||
| 19| 56.275010 56.275010| -0.577370 -0.577370| 0.954193 0.954193| 55.724088 55.724088|
|
||
| 20| 56.275010 56.275010| -0.577370 -0.577370| 0.954193 0.954193| 55.724088 55.724088|
|
||
| 21| 56.319113 56.319113| -0.542800 -0.542800| 0.942071 0.942071| 55.807756 55.807756|
|
||
| 22| 56.319113 56.319113| -0.542800 -0.542800| 0.942071 0.942071| 55.807756 55.807756|
|
||
| 23| 57.001221 57.001221| -0.703258 -0.703258| 0.596697 0.596697| 56.581589 56.581589|
|
||
| 24| 57.492148 57.492148| -0.677510 -0.677510| 0.949477 0.949477| 56.848867 56.848867|
|
||
| 25| 57.492148 57.492148| -0.677510 -0.677510| 0.949477 0.949477| 56.848867 56.848867|
|
||
| 26| 57.533157 57.533157| -0.649986 -0.649986| 0.922221 0.922221| 56.933727 56.933727|
|
||
| 27| 57.533157 57.533157| -0.649986 -0.649986| 0.922221 0.922221| 56.933727 56.933727|
|
||
| 28| 60.403937 60.403937| -0.704751 -0.704751| 0.610565 0.610565| 59.973641 59.973641|
|
||
| 29| 82.915034 82.915034| 0.719617 0.719617| 0.511980 0.511980| 83.283463 83.283463|
|
||
| 30| 85.734660 85.734660| 0.876876 0.876876| 0.186921 0.186921| 85.898566 85.898566|
|
||
| 31| 120.378558 120.378558| -0.721255 -0.721255| 0.686625 0.686625| 119.883326 119.883326|
|
||
| 32| 120.378558 120.378558| -0.721255 -0.721255| 0.686625 0.686625| 119.883326 119.883326|
|
||
| 33| 121.100199 121.100199| -0.486054 -0.486054| 0.854890 0.854890| 120.684676 120.684676|
|
||
| 34| 122.139433 122.139433| -0.769914 -0.769914| 0.859060 0.859060| 121.478030 121.478030|
|
||
| 35| 122.139433 122.139433| -0.769914 -0.769914| 0.859060 0.859060| 121.478030 121.478030|
|
||
| 36| 124.928994 124.928994| -0.756658 -0.756658| 0.901480 0.901480| 124.246882 124.246882|
|
||
| 37| 164.761320 164.761320| -0.789626 -0.789626| 0.958459 0.958459| 164.004496 164.004496|
|
||
| 38| 164.761320 164.761320| -0.789626 -0.789626| 0.958459 0.958459| 164.004496 164.004496|
|
||
| 39| 164.761345 164.761345| -0.787366 -0.787366| 0.958386 0.958386| 164.006745 164.006745|
|
||
| 40| 164.761345 164.761345| -0.787366 -0.787366| 0.958386 0.958386| 164.006745 164.006745|
|
||
| 41| 164.762839 164.762839| -0.783371 -0.783371| 0.957969 0.957969| 164.012394 164.012394|
|
||
| 42| 164.762839 164.762839| -0.783371 -0.783371| 0.957969 0.957969| 164.012394 164.012394|
|
||
| 43| 164.813660 164.813660| -0.781311 -0.781311| 0.957244 0.957244| 164.065755 164.065755|
|
||
| 44| 165.622915 165.622915| -0.825653 -0.825653| 0.956274 0.956274| 164.833365 164.833365|
|
||
| 45| 165.622915 165.622915| -0.825653 -0.825653| 0.956274 0.956274| 164.833365 164.833365|
|
||
| 46| 165.623017 165.623017| -0.827939 -0.827939| 0.956353 0.956353| 164.831216 164.831216|
|
||
| 47| 165.623017 165.623017| -0.827939 -0.827939| 0.956353 0.956353| 164.831216 164.831216|
|
||
| 48| 165.624157 165.624157| -0.821837 -0.821837| 0.954742 0.954742| 164.839514 164.839514|
|
||
| 49| 165.624157 165.624157| -0.821837 -0.821837| 0.954742 0.954742| 164.839514 164.839514|
|
||
| 50| 165.674175 165.674175| -0.823336 -0.823336| 0.948758 0.948758| 164.893028 164.893028|
|
||
| 51| 220.974137 220.974137| -2.249273 -2.249273| 0.866199 0.866199| 219.025820 219.025820|
|
||
| 52| 220.974137 220.974137| -2.249273 -2.249273| 0.866199 0.866199| 219.025820 219.025820|
|
||
| 53| 220.977624 220.977624| -2.213084 -2.213084| 0.863137 0.863137| 219.067428 219.067428|
|
||
| 54| 220.977624 220.977624| -2.213084 -2.213084| 0.863137 0.863137| 219.067428 219.067428|
|
||
| 55| 221.124509 221.124509| -2.209176 -2.209176| 0.799895 0.799895| 219.357400 219.357400|
|
||
| 56| 222.173933 222.173933| -2.343799 -2.343799| 0.859498 0.859498| 220.159443 220.159443|
|
||
| 57| 222.173933 222.173933| -2.343799 -2.343799| 0.859498 0.859498| 220.159443 220.159443|
|
||
| 58| 222.182172 222.182172| -2.309050 -2.309050| 0.857639 0.857639| 220.201841 220.201841|
|
||
| 59| 222.182172 222.182172| -2.309050 -2.309050| 0.857639 0.857639| 220.201841 220.201841|
|
||
| 60| 222.643068 222.643068| -2.346616 -2.346616| 0.822082 0.822082| 220.713958 220.713958|
|
||
| 61| 262.140876 262.140876| -2.767993 -2.767993| 0.856677 0.856677| 259.769600 259.769600|
|
||
| 62| 263.907407 263.907407| -1.727153 -1.727153| 0.926811 0.926811| 262.306662 262.306662|
|
||
| 63| 263.907407 263.907407| -1.727153 -1.727153| 0.926811 0.926811| 262.306662 262.306662|
|
||
| 64| 264.250286 264.250286| -2.710815 -2.710815| 0.613961 0.613961| 262.585951 262.585951|
|
||
| 65| 264.594460 264.594460| -1.840345 -1.840345| 0.904246 0.904246| 262.930335 262.930335|
|
||
| 66| 265.202226 265.202226| -1.807500 -1.807500| 0.921144 0.921144| 263.537257 263.537257|
|
||
| 67| 265.202226 265.202226| -1.807500 -1.807500| 0.921144 0.921144| 263.537257 263.537257|
|
||
| 68| 266.315451 266.315451| -1.936732 -1.936732| 0.741376 0.741376| 264.879604 264.879604|
|
||
| 69| 605.026892 605.026892| -0.842620 -0.842620| 0.972809 0.972809| 604.207184 604.207184|
|
||
| 70| 617.147126 617.147126| -1.589002 -1.589002| 0.864626 0.864626| 615.773234 615.773234|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.569634 eV
|
||
UG0W0 LUMO energy: 0.543702 eV
|
||
UG0W0 HOMO-LUMO gap : 14.113336 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028475 au
|
||
RPA@UG0W0 correlation energy: -0.028436 au
|
||
GM@UG0W0 total energy : -1.054390 au
|
||
GM@UG0W0 correlation energy: -0.054350 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.340055 | 9.253356 |
|
||
| 2 | 0.341146 | 9.283046 |
|
||
| 3 | 0.484143 | 13.174194 |
|
||
| 4 | 0.487338 | 13.261147 |
|
||
| 5 | 0.581160 | 15.814168 |
|
||
| 6 | 0.596839 | 16.240825 |
|
||
| 7 | 0.601852 | 16.377229 |
|
||
| 8 | 0.601852 | 16.377229 |
|
||
| 9 | 0.612200 | 16.658806 |
|
||
| 10 | 0.612200 | 16.658806 |
|
||
| 11 | 0.673699 | 18.332280 |
|
||
| 12 | 0.675872 | 18.391402 |
|
||
| 13 | 0.853174 | 23.216038 |
|
||
| 14 | 0.853174 | 23.216038 |
|
||
| 15 | 0.853713 | 23.230727 |
|
||
| 16 | 0.853713 | 23.230727 |
|
||
| 17 | 0.910325 | 24.771195 |
|
||
| 18 | 0.913586 | 24.859929 |
|
||
| 19 | 1.240059 | 33.743715 |
|
||
| 20 | 1.240841 | 33.764994 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.587972 0.345711 0.078625
|
||
3 -0.000000 0.000000 0.383821 0.147318 0.047549
|
||
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.116098 1.245675 0.482624
|
||
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 0.031942 1.336455 -0.000000 1.787133 0.729388
|
||
10 -1.336455 0.031942 -0.000000 1.787133 0.729388
|
||
11 -0.000000 0.000000 0.275376 0.075832 0.034059
|
||
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.001450 -0.002080 -0.000000 0.000006 0.000004
|
||
14 -0.002080 -0.001450 -0.000000 0.000006 0.000004
|
||
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 -0.241340 0.058245 0.035475
|
||
19 -0.000000 0.000000 -0.001210 0.000001 0.000001
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.253356 eV f = 0.0000 <S**2> = 0.2255
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698962
|
||
1B -> 2B = 0.698962
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.283046 eV f = 0.0786 <S**2> = 0.2427
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.699126
|
||
1B -> 2B = -0.699126
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.174194 eV f = 0.0475 <S**2> = 0.9869
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697724
|
||
1B -> 3B = 0.697724
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.261147 eV f = 0.0000 <S**2> = 0.9902
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.699055
|
||
1B -> 3B = -0.699055
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.814168 eV f = 0.4826 <S**2> = 0.9311
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.363648
|
||
1A -> 5A = 0.566543
|
||
1A -> 10A = -0.178379
|
||
1B -> 4B = -0.363648
|
||
1B -> 5B = 0.566543
|
||
1B -> 10B = 0.178379
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.240825 eV f = 0.0000 <S**2> = 0.8598
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.404197
|
||
1A -> 5A = -0.545818
|
||
1A -> 10A = 0.176753
|
||
1B -> 4B = -0.404197
|
||
1B -> 5B = 0.545818
|
||
1B -> 10B = 0.176753
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.377229 eV f = 0.0000 <S**2> = 1.0105
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.631693
|
||
1A -> 7A = -0.287878
|
||
1A -> 9A = 0.131500
|
||
1B -> 6B = 0.285524
|
||
1B -> 7B = -0.632760
|
||
1B -> 8B = 0.131559
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.377229 eV f = 0.0000 <S**2> = 1.0105
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.287878
|
||
1A -> 7A = -0.631693
|
||
1A -> 8A = 0.131500
|
||
1B -> 6B = 0.632760
|
||
1B -> 7B = 0.285524
|
||
1B -> 9B = -0.131559
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.658806 eV f = 0.7294 <S**2> = 0.9921
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.630501
|
||
1A -> 7A = -0.284199
|
||
1A -> 9A = 0.144587
|
||
1B -> 6B = -0.281850
|
||
1B -> 7B = 0.631555
|
||
1B -> 8B = -0.144558
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.658806 eV f = 0.7294 <S**2> = 0.9921
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.284199
|
||
1A -> 7A = -0.630501
|
||
1A -> 8A = 0.144587
|
||
1B -> 6B = -0.631555
|
||
1B -> 7B = -0.281850
|
||
1B -> 9B = 0.144558
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.332280 eV f = 0.0341 <S**2> = 0.9078
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.604109
|
||
1A -> 5A = -0.357948
|
||
1B -> 4B = -0.604109
|
||
1B -> 5B = -0.357948
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.391402 eV f = 0.0000 <S**2> = 0.9034
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.577455
|
||
1A -> 5A = -0.398721
|
||
1B -> 4B = 0.577455
|
||
1B -> 5B = 0.398721
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.216038 eV f = 0.0000 <S**2> = 1.0077
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.126501
|
||
1A -> 8A = -0.450442
|
||
1A -> 9A = -0.525251
|
||
1B -> 6B = -0.126234
|
||
1B -> 8B = 0.588411
|
||
1B -> 9B = -0.364087
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.216038 eV f = 0.0000 <S**2> = 1.0077
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.126501
|
||
1A -> 8A = 0.525251
|
||
1A -> 9A = -0.450442
|
||
1B -> 7B = 0.126234
|
||
1B -> 8B = 0.364087
|
||
1B -> 9B = 0.588411
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.230727 eV f = 0.0000 <S**2> = 0.9896
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.112623
|
||
1A -> 8A = -0.432682
|
||
1A -> 9A = -0.543349
|
||
1B -> 6B = 0.112365
|
||
1B -> 8B = -0.603554
|
||
1B -> 9B = 0.343750
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.230727 eV f = 0.0000 <S**2> = 0.9896
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.112623
|
||
1A -> 8A = -0.543349
|
||
1A -> 9A = 0.432682
|
||
1B -> 7B = 0.112365
|
||
1B -> 8B = 0.343750
|
||
1B -> 9B = 0.603554
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.771195 eV f = 0.0000 <S**2> = 1.0433
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.180040
|
||
1A -> 10A = 0.679983
|
||
1B -> 5B = -0.180040
|
||
1B -> 10B = 0.679983
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.859929 eV f = 0.0355 <S**2> = 0.9453
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.179126
|
||
1A -> 10A = -0.680489
|
||
1B -> 5B = -0.179126
|
||
1B -> 10B = 0.680489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.743715 eV f = 0.0000 <S**2> = 1.0141
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.694505
|
||
1A -> 12A = -0.122620
|
||
1B -> 11B = 0.694505
|
||
1B -> 12B = -0.122620
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.764994 eV f = 0.0000 <S**2> = 0.9869
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.693354
|
||
1A -> 12A = 0.128980
|
||
1B -> 11B = 0.693354
|
||
1B -> 12B = -0.128980
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.137117
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0000396281
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.518 seconds
|
||
|
||
Total CPU time for QuAcK = 19.096 seconds
|
||
|