2713 lines
197 KiB
Plaintext
2713 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.119546 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 6.2360962140
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------------------
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Nuclear repulsion energy = 0.1603567305
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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
|
||
0.0898900000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
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Exponents Contraction
|
||
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
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 0.930 seconds
|
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|
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Lowdin orthogonalization
|
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|
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|
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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 | -0.8003706760 | -0.3962768215 | 1.000000 |
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| 2 | -0.8684317638 | -0.4102197384 | 0.083815 |
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||
| 3 | -0.9577403986 | -0.5188101908 | 0.072546 |
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||
| 4 | -0.9933875397 | -0.5856526229 | 0.028515 |
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||
| 5 | -0.9990709182 | -0.6097527184 | 0.009373 |
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||
| 6 | -0.9998259871 | -0.6187930084 | 0.003755 |
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||
| 7 | -0.9999288975 | -0.6223606882 | 0.001538 |
|
||
| 8 | -0.9999436259 | -0.6237886943 | 0.000624 |
|
||
| 9 | -0.9999458143 | -0.6243609927 | 0.000251 |
|
||
| 10 | -0.9999461474 | -0.6245899427 | 0.000101 |
|
||
| 11 | -0.9999461987 | -0.6246813431 | 0.000040 |
|
||
| 12 | -0.9999462067 | -0.6247177665 | 0.000016 |
|
||
| 13 | -0.9999462080 | -0.6247322611 | 0.000006 |
|
||
| 14 | -0.9999462082 | -0.6247380232 | 0.000003 |
|
||
| 15 | -0.9999462082 | -0.6247403119 | 0.000001 |
|
||
| 16 | -0.9999462082 | -0.6247412205 | 0.000000 |
|
||
| 17 | -0.9999462082 | -0.6247415811 | 0.000000 |
|
||
| 18 | -0.9999462082 | -0.6247417241 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.3207430265 au
|
||
One-electron a energy: -0.6603715133 au
|
||
One-electron b energy: -0.6603715133 au
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||
Kinetic energy: 0.9993180871 au
|
||
Kinetic a energy: 0.4996590436 au
|
||
Kinetic b energy: 0.4996590436 au
|
||
Potential energy: -2.3200611137 au
|
||
Potential a energy: -1.1600305568 au
|
||
Potential b energy: -1.1600305568 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1604400878 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1604400878 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7851818119 au
|
||
Hartree aa energy: 0.3123708620 au
|
||
Hartree ab energy: 0.1604400878 au
|
||
Hartree bb energy: 0.3123708620 au
|
||
Exchange energy: -0.6247417241 au
|
||
Exchange a energy: -0.3123708620 au
|
||
Exchange b energy: -0.3123708620 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1603029387 au
|
||
Nuclear repulsion: 0.1603567305 au
|
||
UHF energy: -0.9999462082 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603827 eV
|
||
UHF LUMO a energy: 1.273553 eV
|
||
UHF HOMOa-LUMOa gap: 14.877380 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603827 eV
|
||
UHF LUMO b energy: 1.273553 eV
|
||
UHF HOMOb-LUMOb gap : 14.877380 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.234158
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.997866
|
||
-------------------------------------------------
|
||
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 -1.01063949 0.05979835 -0.06339955 0.04452637 -0.09378710
|
||
2 0.00495295 -0.00408573 -0.23852059 0.04658845 -0.01768924
|
||
3 0.00769060 0.09533441 2.57387184 -0.35276203 0.28562934
|
||
4 0.00260833 -0.03849130 -2.01747569 0.35120221 -0.08519418
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00003596 -0.01130976 0.02064904 -0.12869212 0.62486033
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00012788 0.03857229 -0.07425997 0.46064325 -2.25984968
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00006734 -0.03107170 0.03746430 -0.28642775 1.21563447
|
||
14 -0.00072101 -0.00113013 -0.02354284 0.00232999 -0.00324272
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00072101 -0.00113013 -0.02354284 0.00232999 -0.00324272
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00071937 -0.00143118 -0.02357842 0.00157580 -0.00628972
|
||
20 -0.00094673 -0.01106762 -0.27164513 0.03381388 -0.04375871
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00094673 -0.01106762 -0.27164513 0.03381388 -0.04375871
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00095607 -0.01082057 -0.27125894 0.03484740 -0.03129234
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00002316 -0.00718555 0.01355833 -0.08339656 0.40744703
|
||
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 -0.00002316 -0.00718555 0.01355833 -0.08339656 0.40744703
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00005312 -0.01591224 0.03028934 -0.18586751 0.91227691
|
||
36 -0.00716639 -0.72377306 0.10006751 0.06080243 -0.11920652
|
||
37 0.00044183 -0.01958218 0.00492092 -0.35281094 -0.10673816
|
||
38 0.00386824 0.77023501 -0.03417192 2.88703021 1.01317573
|
||
39 -0.00029508 -0.86772869 0.18628572 -1.80024169 -0.59301094
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00016072 -0.00150583 0.02665570 0.02330059 -0.50456733
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00025766 0.00548668 -0.09477993 -0.08546527 1.83911892
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00017334 -0.00158740 0.06935186 0.03279208 -0.89099350
|
||
49 -0.00004312 -0.00879151 -0.00021120 -0.02438907 -0.00854181
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00004312 -0.00879151 -0.00021120 -0.02438907 -0.00854181
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00005805 -0.00880534 -0.00133034 -0.02358640 -0.01280236
|
||
55 -0.00024930 -0.07790512 -0.00217127 -0.31103389 -0.12239318
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00024930 -0.07790512 -0.00217127 -0.31103389 -0.12239318
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00027691 -0.07786675 0.00086557 -0.31407435 -0.10436510
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00007105 -0.00101897 0.01712303 0.01532951 -0.33044244
|
||
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 0.00007105 -0.00101897 0.01712303 0.01532951 -0.33044244
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00019137 -0.00228233 0.03760254 0.03462845 -0.74033009
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01623924
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04596199
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.52097536
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49481365
|
||
5 -0.57597890 0.44157076 -0.08461641 -0.01950249 0.00000000
|
||
6 0.44157076 0.57597890 0.01950249 -0.08461641 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.31931720
|
||
8 2.07925105 -1.59404531 0.30445412 0.07017097 0.00000000
|
||
9 -1.59404531 -2.07925105 -0.07017097 0.30445412 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.14525867
|
||
11 -1.17690555 0.90226756 -0.20136015 -0.04640974 0.00000000
|
||
12 0.90226756 1.17690555 0.04640974 -0.20136015 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.82698819
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219747
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00007066 -0.00005417 -0.00063091 -0.00014541 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219747
|
||
18 -0.00005417 -0.00007066 0.00014541 -0.00063091 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00806999
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06047609
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00030015 0.00023011 0.00273516 0.00063040 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06047609
|
||
24 0.00023011 0.00030015 -0.00063040 0.00273516 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03322714
|
||
26 -0.83833992 0.64270826 -0.12192260 -0.02810087 0.00000000
|
||
27 0.28742787 0.37491701 0.01256709 -0.05452544 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.20516907
|
||
29 -0.37491701 0.28742787 -0.05452544 -0.01256709 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.37494013 0.28744559 -0.05432922 -0.01252187 0.00000000
|
||
32 0.64270826 0.83833992 0.02810087 -0.12192260 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.20516907
|
||
34 0.28744559 0.37494013 0.01252187 -0.05432922 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.45712500
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00411021
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.06862935
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.58255682
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.49624492
|
||
40 -0.10145951 0.07778332 0.76522560 0.17637015 0.00000000
|
||
41 0.07778332 0.10145951 -0.17637015 0.76522560 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.58959688
|
||
43 0.36956021 -0.28332111 -2.78715935 -0.64238797 0.00000000
|
||
44 -0.28332111 -0.36956021 0.64238797 -2.78715935 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.14652456
|
||
46 -0.17906180 0.13727666 1.49468106 0.34449596 0.00000000
|
||
47 0.13727666 0.17906180 -0.34449596 1.49468106 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26836730
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00257577
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00046362 0.00035543 -0.00008098 -0.00001867 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00257577
|
||
53 0.00035543 0.00046362 0.00001867 -0.00008098 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00661038
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06269650
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00193102 -0.00148040 0.00034395 0.00007927 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06269650
|
||
59 -0.00148040 -0.00193102 -0.00007927 0.00034395 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04436795
|
||
61 -0.14885395 0.11411798 1.11610558 0.25724141 0.00000000
|
||
62 0.05103511 0.06656951 -0.11504186 0.49913759 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38267648
|
||
64 -0.06656951 0.05103511 0.49913759 0.11504186 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06671450 0.05114627 0.49911395 0.11503641 0.00000000
|
||
67 0.11411798 0.14885395 -0.25724141 1.11610558 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38267648
|
||
69 0.05114627 0.06671450 -0.11503641 0.49911395 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85463875
|
||
11 12 13 14 15
|
||
1 2.91253507 0.18583348 0.01579681 0.00000000 0.00000000
|
||
2 1.31653825 0.14952840 -0.05580117 0.00000000 0.00000000
|
||
3 -6.84338572 -0.56663856 0.01716109 0.00000000 0.00000000
|
||
4 0.76348464 0.20132138 0.00434363 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.25243424 -1.81968415
|
||
6 0.00000000 0.00000000 0.00000000 1.81968415 -1.25243424
|
||
7 -0.03925044 0.09102671 -1.78605757 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.75521285 6.90893395
|
||
9 0.00000000 0.00000000 0.00000000 -6.90893395 4.75521285
|
||
10 0.14756356 -0.33430345 6.77203671 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.90612840 -1.31653019
|
||
12 0.00000000 0.00000000 0.00000000 1.31653019 -0.90612840
|
||
13 0.00814193 0.13314715 -1.25027664 0.00000000 0.00000000
|
||
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.15452112
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47 0.00000000 0.00000000 0.00151430 -0.00430143 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.03914667
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49 0.00000063 0.00031858 0.00000000 0.00000000 0.04947661
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50 -0.00036787 0.00000072 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00804377 0.00283178 0.00000000
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52 -0.00000063 -0.00031858 0.00000000 0.00000000 0.04947661
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53 0.00000000 0.00000000 -0.00283178 0.00804377 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.10756758
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55 -0.00000030 -0.00015096 0.00000000 0.00000000 -0.03675624
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56 0.00017432 -0.00000034 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.00381192 -0.00134197 0.00000000
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58 0.00000030 0.00015096 0.00000000 0.00000000 -0.03675624
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59 0.00000000 0.00000000 0.00134197 -0.00381192 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.03758729
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61 0.00000000 0.00000000 -0.00572518 -0.00201553 0.00000000
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62 0.00000000 0.00000000 0.00090137 -0.00256038 0.00000000
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63 -0.00000000 -0.00000058 0.00000000 0.00000000 0.02346092
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64 0.00000000 0.00000000 -0.00256038 -0.00090137 0.00000000
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65 0.00000067 -0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00257583 -0.00090681 0.00000000
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67 0.00000000 0.00000000 0.00201553 -0.00572518 0.00000000
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68 0.00000000 0.00000058 0.00000000 0.00000000 0.02346092
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69 0.00000000 0.00000000 0.00090681 -0.00257583 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.05309772
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.00634939
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01392415
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.08125498
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04540512
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5 0.00000000 0.00000000 -0.00120863 0.00762509 0.00000000
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6 0.00000000 0.00000000 0.00762509 0.00120863 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.06739159
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8 0.00000000 0.00000000 0.00254286 -0.01604260 0.00000000
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9 0.00000000 0.00000000 -0.01604260 -0.00254286 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.14923921
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11 0.00000000 0.00000000 -0.00068573 0.00432619 0.00000000
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12 0.00000000 0.00000000 0.00432619 0.00068573 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.04054017
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14 0.00000503 0.00032067 0.00000000 0.00000000 -0.05544632
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15 -0.00037027 0.00000580 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00134409 -0.00847968 0.00000000
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17 -0.00000503 -0.00032067 0.00000000 0.00000000 -0.05544632
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18 0.00000000 0.00000000 -0.00847968 -0.00134409 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.10242421
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20 -0.00000251 -0.00015985 0.00000000 0.00000000 0.01430458
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21 0.00018458 -0.00000289 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.00066969 0.00422500 0.00000000
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23 0.00000251 0.00015985 0.00000000 0.00000000 0.01430458
|
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24 0.00000000 0.00000000 0.00422500 0.00066969 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.06478850
|
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26 0.00000000 0.00000000 -0.00079087 0.00498949 0.00000000
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27 0.00000000 0.00000000 0.00223137 0.00035369 0.00000000
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28 -0.00000001 -0.00000068 0.00000000 0.00000000 -0.02140845
|
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29 0.00000000 0.00000000 -0.00035369 0.00223137 0.00000000
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30 0.00000079 -0.00000001 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.00035638 0.00224839 0.00000000
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32 0.00000000 0.00000000 0.00498949 0.00079087 0.00000000
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33 0.00000001 0.00000068 0.00000000 0.00000000 -0.02140845
|
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34 0.00000000 0.00000000 0.00224839 0.00035638 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.04868402
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.05383349
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02946146
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00606144
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.03963453
|
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40 0.00000000 0.00000000 0.00002788 -0.00017587 0.00000000
|
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41 0.00000000 0.00000000 -0.00017587 -0.00002788 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.02895018
|
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43 0.00000000 0.00000000 -0.00005910 0.00037288 0.00000000
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44 0.00000000 0.00000000 0.00037288 0.00005910 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.07313911
|
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46 0.00000000 0.00000000 0.00001743 -0.00010995 0.00000000
|
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47 0.00000000 0.00000000 -0.00010995 -0.00001743 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02020069
|
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49 -0.01660570 -1.05937050 0.00000000 0.00000000 0.60907860
|
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50 1.22325569 -0.01917461 -0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.19152187 -1.20828923 0.00000000
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52 0.01660570 1.05937050 -0.00000000 0.00000000 0.60907860
|
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53 -0.00000000 -0.00000000 -1.20828923 -0.19152187 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21954624
|
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55 0.00805376 0.51379406 -0.00000000 0.00000000 -0.29326285
|
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56 -0.59327827 0.00929968 0.00000000 -0.00000000 0.00000000
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57 -0.00000000 0.00000000 -0.09288900 0.58602592 0.00000000
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58 -0.00805376 -0.51379406 0.00000000 0.00000000 -0.29326285
|
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59 0.00000000 0.00000000 0.58602592 0.09288900 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59598247
|
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61 0.00000000 0.00000000 0.00001792 -0.00011307 0.00000000
|
||
62 0.00000000 0.00000000 -0.00005057 -0.00000802 0.00000000
|
||
63 0.00000007 0.00000460 0.00000000 0.00000000 -0.01131266
|
||
64 0.00000000 0.00000000 0.00000802 -0.00005057 0.00000000
|
||
65 -0.00000531 0.00000008 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000719 -0.00004538 0.00000000
|
||
67 0.00000000 0.00000000 -0.00011307 -0.00001792 0.00000000
|
||
68 -0.00000007 -0.00000460 0.00000000 0.00000000 -0.01131266
|
||
69 0.00000000 0.00000000 -0.00004538 -0.00000719 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02647639
|
||
61 62 63 64 65
|
||
1 14.18575596 -4.07975757 0.00000000 0.00000000 -1.98799858
|
||
2 -3.22245047 0.86332572 0.00000000 0.00000000 0.40481803
|
||
3 -9.37834821 2.76077253 0.00000000 0.00000000 1.35654127
|
||
4 -3.75085475 1.05371860 0.00000000 0.00000000 0.48808728
|
||
5 0.00000000 0.00000000 0.76518349 -1.12017115 0.00000000
|
||
6 0.00000000 0.00000000 -1.12017115 -0.76518349 0.00000000
|
||
7 -0.20536976 -1.01466781 0.00000000 0.00000000 0.46976016
|
||
8 0.00000000 0.00000000 -5.05779441 7.40423107 0.00000000
|
||
9 0.00000000 0.00000000 7.40423107 5.05779441 0.00000000
|
||
10 1.46169540 6.77478341 0.00000000 0.00000000 -3.12730078
|
||
11 0.00000000 0.00000000 0.37397566 -0.54747227 0.00000000
|
||
12 0.00000000 0.00000000 -0.54747227 -0.37397566 0.00000000
|
||
13 -0.09870595 -0.49888115 0.00000000 0.00000000 0.20954916
|
||
14 -0.55444377 0.18268564 0.00000000 0.00000000 0.09182228
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00023262 -0.00034054 0.00000000
|
||
17 -0.55444377 0.18268564 0.00000000 0.00000000 0.09182228
|
||
18 0.00000000 0.00000000 -0.00034054 -0.00023262 0.00000000
|
||
19 -0.56034844 0.17566949 0.00000000 0.00000000 0.10007014
|
||
20 0.92602217 -0.28214500 0.00000000 0.00000000 -0.13438447
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00018896 0.00027662 0.00000000
|
||
23 0.92602217 -0.28214500 0.00000000 0.00000000 -0.13438447
|
||
24 0.00000000 0.00000000 0.00027662 0.00018896 0.00000000
|
||
25 0.93024133 -0.27777168 0.00000000 0.00000000 -0.14421021
|
||
26 0.00000000 0.00000000 2.83617110 -4.15194144 0.00000000
|
||
27 0.00000000 0.00000000 -1.85680466 -1.26837428 0.00000000
|
||
28 -0.37263629 -1.70297474 0.00000000 0.00000000 0.78756661
|
||
29 0.00000000 0.00000000 1.26837428 -1.85680466 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.26833435 -1.85674622 0.00000000
|
||
32 0.00000000 0.00000000 -4.15194144 -2.83617110 0.00000000
|
||
33 -0.37263629 -1.70297474 0.00000000 0.00000000 0.78756661
|
||
34 0.00000000 0.00000000 -1.85674622 -1.26833435 0.00000000
|
||
35 -0.83199888 -3.80608323 0.00000000 0.00000000 1.76072236
|
||
36 3.74562107 5.02907724 0.00000000 0.00000000 13.47898763
|
||
37 -0.91066482 -1.13831609 0.00000000 0.00000000 -3.01482360
|
||
38 -2.41556150 -3.34477718 0.00000000 0.00000000 -8.91869156
|
||
39 -1.02741003 -1.29085214 0.00000000 0.00000000 -3.56271886
|
||
40 0.00000000 0.00000000 0.10746673 -0.15732322 0.00000000
|
||
41 0.00000000 0.00000000 -0.15732322 -0.10746673 0.00000000
|
||
42 0.13725436 0.56282228 0.00000000 0.00000000 -0.21164824
|
||
43 0.00000000 0.00000000 -0.75086444 1.09920913 0.00000000
|
||
44 0.00000000 0.00000000 1.09920913 0.75086444 0.00000000
|
||
45 -1.00208096 -4.05287082 0.00000000 0.00000000 1.47385714
|
||
46 0.00000000 0.00000000 0.05153084 -0.07543728 0.00000000
|
||
47 0.00000000 0.00000000 -0.07543728 -0.05153084 0.00000000
|
||
48 0.08202548 0.25338254 0.00000000 0.00000000 -0.10375774
|
||
49 -0.12579136 -0.18730267 0.00000000 0.00000000 -0.54764267
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00174796 0.00255888 0.00000000
|
||
52 -0.12579136 -0.18730267 0.00000000 0.00000000 -0.54764267
|
||
53 0.00000000 0.00000000 0.00255888 0.00174796 0.00000000
|
||
54 -0.12704289 -0.21428202 0.00000000 0.00000000 -0.54118054
|
||
55 0.23192966 0.31888633 0.00000000 0.00000000 0.88237546
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00140369 -0.00205490 0.00000000
|
||
58 0.23192966 0.31888633 0.00000000 0.00000000 0.88237546
|
||
59 0.00000000 0.00000000 -0.00205490 -0.00140369 0.00000000
|
||
60 0.22974384 0.34192044 0.00000000 0.00000000 0.87780855
|
||
61 0.00000000 0.00000000 0.42584095 -0.62339916 0.00000000
|
||
62 0.00000000 0.00000000 -0.27879258 -0.19044186 0.00000000
|
||
63 0.25510856 1.03681625 0.00000000 0.00000000 -0.37380816
|
||
64 0.00000000 0.00000000 0.19044186 -0.27879258 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.19015053 -0.27836609 0.00000000
|
||
67 0.00000000 0.00000000 -0.62339916 -0.42584095 0.00000000
|
||
68 0.25510856 1.03681625 0.00000000 0.00000000 -0.37380816
|
||
69 0.00000000 0.00000000 -0.27836609 -0.19015053 0.00000000
|
||
70 0.56897569 2.31405213 0.00000000 0.00000000 -0.83439146
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.00882150 54.56505270 53.82363940
|
||
2 0.00000000 0.00000000 0.01769866 -26.47854991 -26.04177829
|
||
3 0.00000000 0.00000000 -0.09476694 -32.10909334 -31.83770557
|
||
4 0.00000000 0.00000000 0.07455692 -15.38872910 -15.04257132
|
||
5 0.15847864 0.17105264 0.00000000 0.00000000 0.00000000
|
||
6 -0.17105264 0.15847864 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.88740612 0.04084367 0.02469032
|
||
8 -1.00413154 -1.08380127 0.00000000 0.00000000 0.00000000
|
||
9 1.08380127 -1.00413154 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.35783208 -0.15286696 -0.09252419
|
||
11 0.07914923 0.08542908 0.00000000 0.00000000 0.00000000
|
||
12 -0.08542908 0.07914923 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.46460264 0.00034336 0.05034076
|
||
14 0.00000000 0.00000000 0.01319273 3.54367569 3.47996038
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00201319 -0.00217292 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01319273 3.54367569 3.47996038
|
||
18 0.00217292 -0.00201319 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02259631 3.54321780 3.47630949
|
||
20 0.00000000 0.00000000 -0.00051229 3.28571616 3.27168461
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00164754 0.00177826 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00051229 3.28571616 3.27168461
|
||
24 -0.00177826 0.00164754 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.03007349 3.28235504 3.28215570
|
||
26 0.55741188 0.60163801 0.00000000 0.00000000 0.00000000
|
||
27 -0.26906070 0.24928217 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.31147439 0.03303047 0.01602131
|
||
29 0.24928217 0.26906070 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.24962962 0.26943571 0.00000000 0.00000000 0.00000000
|
||
32 -0.60163801 0.55741188 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.31147439 0.03303047 0.01602131
|
||
34 -0.26943571 0.24962962 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.93885003 0.07517513 0.03551047
|
||
36 0.00000000 0.00000000 -0.61542317 53.05674317 -55.31449838
|
||
37 0.00000000 0.00000000 0.10615689 -25.74814853 26.76456717
|
||
38 0.00000000 0.00000000 0.50206889 -31.21620421 32.71425194
|
||
39 0.00000000 0.00000000 0.09170941 -14.96728812 15.46320895
|
||
40 -0.91406128 -0.98658466 0.00000000 0.00000000 0.00000000
|
||
41 0.98658466 -0.91406128 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.28335472 -0.04016761 0.02580250
|
||
43 6.07257655 6.55438645 0.00000000 0.00000000 0.00000000
|
||
44 -6.55438645 6.07257655 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.11753115 0.15035821 -0.09668259
|
||
46 -0.44991504 -0.48561217 0.00000000 0.00000000 0.00000000
|
||
47 0.48561217 -0.44991504 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.65530659 0.00103952 0.05032764
|
||
49 0.00000000 0.00000000 0.01812410 3.44596138 -3.57656187
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00036517 -0.00039415 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01812410 3.44596138 -3.57656187
|
||
53 0.00039415 -0.00036517 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.04634684 3.44560557 -3.57289677
|
||
55 0.00000000 0.00000000 -0.04395174 3.19368987 -3.36110215
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00029544 0.00031889 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.04395174 3.19368987 -3.36110215
|
||
59 -0.00031889 0.00029544 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.06787747 3.19003510 -3.37148034
|
||
61 -3.40555126 -3.67575424 0.00000000 0.00000000 0.00000000
|
||
62 1.64384727 -1.52300882 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.01050330 -0.03260082 0.01691982
|
||
64 -1.52300882 -1.64384727 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.52307010 -1.64391341 0.00000000 0.00000000 0.00000000
|
||
67 3.67575424 -3.40555126 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.01050330 -0.03260082 0.01691982
|
||
69 1.64391341 -1.52307010 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.50044701 -0.07421812 0.03755991
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.00716639 -0.72377306 0.10006751 -0.06080243 -0.11920652
|
||
2 -0.00044183 -0.01958218 0.00492092 0.35281094 -0.10673816
|
||
3 -0.00386824 0.77023501 -0.03417192 -2.88703021 1.01317573
|
||
4 0.00029508 -0.86772869 0.18628572 1.80024169 -0.59301094
|
||
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69 0.00000000 0.00000000 0.00045625 -0.00223027 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.04868402
|
||
61 62 63 64 65
|
||
1 -3.74562107 5.02907724 0.00000000 -0.00000000 -13.47898763
|
||
2 0.91066482 -1.13831609 0.00000000 0.00000000 3.01482360
|
||
3 2.41556149 -3.34477718 0.00000000 0.00000000 8.91869156
|
||
4 1.02741003 -1.29085214 0.00000000 0.00000000 3.56271886
|
||
5 0.00000000 0.00000000 -0.14960089 -0.11797994 0.00000000
|
||
6 0.00000000 0.00000000 0.11797994 -0.14960089 0.00000000
|
||
7 0.13725436 -0.56282228 0.00000000 0.00000000 -0.21164824
|
||
8 0.00000000 0.00000000 1.04525364 0.82431969 0.00000000
|
||
9 0.00000000 0.00000000 -0.82431969 1.04525364 0.00000000
|
||
10 -1.00208096 4.05287082 0.00000000 0.00000000 1.47385714
|
||
11 0.00000000 0.00000000 -0.07173438 -0.05657198 0.00000000
|
||
12 0.00000000 0.00000000 0.05657198 -0.07173438 0.00000000
|
||
13 0.08202548 -0.25338254 0.00000000 0.00000000 -0.10375774
|
||
14 0.12579136 -0.18730267 0.00000000 0.00000000 0.54764267
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00243328 -0.00191896 0.00000000
|
||
17 0.12579136 -0.18730267 0.00000000 0.00000000 0.54764267
|
||
18 0.00000000 0.00000000 0.00191896 -0.00243328 0.00000000
|
||
19 0.12704289 -0.21428202 0.00000000 0.00000000 0.54118054
|
||
20 -0.23192966 0.31888633 0.00000000 0.00000000 -0.88237546
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00195404 0.00154101 0.00000000
|
||
23 -0.23192966 0.31888633 0.00000000 0.00000000 -0.88237546
|
||
24 0.00000000 0.00000000 -0.00154101 0.00195404 0.00000000
|
||
25 -0.22974384 0.34192044 0.00000000 0.00000000 -0.87780855
|
||
26 0.00000000 0.00000000 -0.59279915 -0.46749994 0.00000000
|
||
27 0.00000000 0.00000000 0.20907233 -0.26510784 0.00000000
|
||
28 0.25510856 -1.03681625 0.00000000 0.00000000 -0.37380816
|
||
29 0.00000000 0.00000000 -0.26510784 -0.20907233 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.26470228 -0.20875249 0.00000000
|
||
32 0.00000000 0.00000000 0.46749994 -0.59279915 0.00000000
|
||
33 0.25510856 -1.03681625 0.00000000 0.00000000 -0.37380816
|
||
34 0.00000000 0.00000000 0.20875249 -0.26470228 0.00000000
|
||
35 0.56897569 -2.31405213 0.00000000 0.00000000 -0.83439146
|
||
36 -14.18575596 -4.07975757 0.00000000 0.00000000 1.98799858
|
||
37 3.22245047 0.86332572 0.00000000 0.00000000 -0.40481803
|
||
38 9.37834821 2.76077253 0.00000000 0.00000000 -1.35654127
|
||
39 3.75085475 1.05371860 0.00000000 0.00000000 -0.48808728
|
||
40 0.00000000 0.00000000 -1.06518672 -0.84003954 0.00000000
|
||
41 0.00000000 0.00000000 0.84003954 -1.06518672 0.00000000
|
||
42 -0.20536976 1.01466781 0.00000000 0.00000000 0.46976016
|
||
43 0.00000000 0.00000000 7.04078890 5.55258621 0.00000000
|
||
44 0.00000000 -0.00000000 -5.55258621 7.04078890 -0.00000000
|
||
45 1.46169540 -6.77478341 0.00000000 -0.00000000 -3.12730078
|
||
46 0.00000000 0.00000000 -0.52059919 -0.41056079 0.00000000
|
||
47 0.00000000 0.00000000 0.41056079 -0.52059919 0.00000000
|
||
48 -0.09870595 0.49888115 0.00000000 0.00000000 0.20954916
|
||
49 0.55444377 0.18268564 0.00000000 0.00000000 -0.09182228
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00032382 0.00025538 0.00000000
|
||
52 0.55444377 0.18268564 0.00000000 0.00000000 -0.09182228
|
||
53 0.00000000 0.00000000 -0.00025538 0.00032382 0.00000000
|
||
54 0.56034844 0.17566949 0.00000000 0.00000000 -0.10007014
|
||
55 -0.92602217 -0.28214500 0.00000000 0.00000000 0.13438447
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00026304 -0.00020744 0.00000000
|
||
58 -0.92602217 -0.28214500 0.00000000 0.00000000 0.13438447
|
||
59 0.00000000 0.00000000 0.00020744 -0.00026304 0.00000000
|
||
60 -0.93024133 -0.27777168 0.00000000 0.00000000 0.14421021
|
||
61 0.00000000 0.00000000 -3.94814032 -3.11362687 0.00000000
|
||
62 0.00000000 0.00000000 1.39245627 -1.76566203 0.00000000
|
||
63 -0.37263629 1.70297474 0.00000000 0.00000000 0.78756661
|
||
64 0.00000000 0.00000000 -1.76566203 -1.39245627 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.76560645 -1.39241244 0.00000000
|
||
67 0.00000000 0.00000000 3.11362687 -3.94814032 0.00000000
|
||
68 -0.37263629 1.70297474 0.00000000 0.00000000 0.78756661
|
||
69 0.00000000 0.00000000 1.39241244 -1.76560645 0.00000000
|
||
70 -0.83199888 3.80608323 0.00000000 0.00000000 1.76072236
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.61542317 53.05674313 55.31449842
|
||
2 0.00000000 0.00000000 0.10615689 -25.74814851 -26.76456719
|
||
3 0.00000000 0.00000000 0.50206889 -31.21620419 -32.71425196
|
||
4 0.00000000 0.00000000 0.09170941 -14.96728811 -15.46320896
|
||
5 0.74025118 -1.12289158 0.00000000 0.00000000 0.00000000
|
||
6 -1.12289158 -0.74025118 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.28335472 0.04016761 0.02580250
|
||
8 -4.91786716 7.45994305 0.00000000 0.00000000 0.00000000
|
||
9 7.45994305 4.91786716 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.11753115 -0.15035821 -0.09668259
|
||
11 0.36436303 -0.55270453 0.00000000 0.00000000 0.00000000
|
||
12 -0.55270453 -0.36436303 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.65530659 -0.00103952 0.05032764
|
||
14 0.00000000 0.00000000 0.01812410 3.44596138 3.57656187
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00029574 0.00044860 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.01812410 3.44596138 3.57656187
|
||
18 0.00044860 0.00029574 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.04634684 3.44560557 3.57289677
|
||
20 0.00000000 0.00000000 -0.04395174 3.19368987 3.36110215
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00023927 -0.00036294 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.04395174 3.19368987 3.36110215
|
||
24 -0.00036294 -0.00023927 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.06787747 3.19003509 3.37148034
|
||
26 2.75798066 -4.18359789 0.00000000 0.00000000 0.00000000
|
||
27 -1.87096185 -1.23340645 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.01050330 0.03260082 0.01691982
|
||
29 1.23340645 -1.87096185 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.23345608 -1.87103713 0.00000000 0.00000000 0.00000000
|
||
32 -4.18359789 -2.75798066 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.01050330 0.03260082 0.01691982
|
||
34 -1.87103713 -1.23345608 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.50044701 0.07421812 0.03755991
|
||
36 0.00000000 0.00000000 0.00882150 54.56505274 -53.82363936
|
||
37 0.00000000 0.00000000 0.01769866 -26.47854992 26.04177827
|
||
38 0.00000000 0.00000000 -0.09476694 -32.10909336 31.83770555
|
||
39 0.00000000 0.00000000 0.07455692 -15.38872911 15.04257131
|
||
40 -0.12834369 0.19468534 0.00000000 0.00000000 0.00000000
|
||
41 0.19468534 0.12834369 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.88740612 -0.04084367 0.02469032
|
||
43 0.81319445 -1.23353968 0.00000000 0.00000000 0.00000000
|
||
44 -1.23353968 -0.81319445 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.35783208 0.15286696 -0.09252419
|
||
46 -0.06409889 0.09723200 0.00000000 0.00000000 0.00000000
|
||
47 0.09723200 0.06409889 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.46460264 -0.00034336 0.05034076
|
||
49 0.00000000 0.00000000 0.01319273 3.54367570 -3.47996038
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00163038 0.00247313 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01319273 3.54367570 -3.47996038
|
||
53 0.00247313 0.00163038 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02259631 3.54321781 -3.47630949
|
||
55 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00133426 -0.00202395 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00051229 3.28571617 -3.27168461
|
||
59 -0.00202395 -0.00133426 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.03007349 3.28235504 -3.28215570
|
||
61 -0.45141919 0.68476055 0.00000000 0.00000000 0.00000000
|
||
62 0.30623423 0.20188080 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131
|
||
64 -0.20188080 0.30623423 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20216218 0.30666106 0.00000000 0.00000000 0.00000000
|
||
67 0.68476055 0.45141919 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.31147439 -0.03303047 0.01602131
|
||
69 0.30666106 0.20216218 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.93885003 -0.07517513 0.03551047
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993142
|
||
2 0.04680220
|
||
3 0.24982508
|
||
4 0.35391942
|
||
5 0.45059597
|
||
6 0.47694795
|
||
7 0.47694795
|
||
8 0.54599414
|
||
9 0.54599414
|
||
10 0.62160609
|
||
11 1.12656350
|
||
12 1.22266082
|
||
13 1.78201080
|
||
14 1.82280558
|
||
15 1.82280558
|
||
16 1.89726282
|
||
17 1.89726282
|
||
18 1.97514452
|
||
19 2.06811312
|
||
20 2.06811312
|
||
21 2.06833682
|
||
22 2.06833682
|
||
23 2.08655332
|
||
24 2.11288015
|
||
25 2.11288015
|
||
26 2.11301453
|
||
27 2.11301453
|
||
28 2.13724232
|
||
29 3.05056204
|
||
30 3.14049552
|
||
31 4.39639430
|
||
32 4.42730002
|
||
33 4.42730002
|
||
34 4.48309525
|
||
35 4.48309525
|
||
36 4.58970068
|
||
37 6.05495568
|
||
38 6.05495568
|
||
39 6.05495680
|
||
40 6.05495680
|
||
41 6.05495992
|
||
42 6.05495992
|
||
43 6.05524021
|
||
44 6.08664783
|
||
45 6.08664783
|
||
46 6.08664812
|
||
47 6.08664812
|
||
48 6.08664856
|
||
49 6.08664856
|
||
50 6.08692018
|
||
51 8.12077600
|
||
52 8.12077600
|
||
53 8.12079725
|
||
54 8.12079725
|
||
55 8.12407901
|
||
56 8.16490318
|
||
57 8.16490318
|
||
58 8.16492468
|
||
59 8.16492468
|
||
60 8.16877702
|
||
61 9.63503297
|
||
62 9.69046050
|
||
63 9.69919474
|
||
64 9.69919474
|
||
65 9.70902928
|
||
66 9.74439136
|
||
67 9.74439136
|
||
68 9.78952570
|
||
69 22.22440646
|
||
70 22.65742670
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993142
|
||
2 0.04680220
|
||
3 0.24982508
|
||
4 0.35391942
|
||
5 0.45059597
|
||
6 0.47694795
|
||
7 0.47694795
|
||
8 0.54599414
|
||
9 0.54599414
|
||
10 0.62160609
|
||
11 1.12656350
|
||
12 1.22266082
|
||
13 1.78201080
|
||
14 1.82280558
|
||
15 1.82280558
|
||
16 1.89726282
|
||
17 1.89726282
|
||
18 1.97514452
|
||
19 2.06811312
|
||
20 2.06811312
|
||
21 2.06833682
|
||
22 2.06833682
|
||
23 2.08655332
|
||
24 2.11288015
|
||
25 2.11288015
|
||
26 2.11301453
|
||
27 2.11301453
|
||
28 2.13724232
|
||
29 3.05056204
|
||
30 3.14049552
|
||
31 4.39639430
|
||
32 4.42730002
|
||
33 4.42730002
|
||
34 4.48309525
|
||
35 4.48309525
|
||
36 4.58970068
|
||
37 6.05495568
|
||
38 6.05495568
|
||
39 6.05495680
|
||
40 6.05495680
|
||
41 6.05495992
|
||
42 6.05495992
|
||
43 6.05524021
|
||
44 6.08664783
|
||
45 6.08664783
|
||
46 6.08664812
|
||
47 6.08664812
|
||
48 6.08664856
|
||
49 6.08664856
|
||
50 6.08692018
|
||
51 8.12077600
|
||
52 8.12077600
|
||
53 8.12079725
|
||
54 8.12079725
|
||
55 8.12407901
|
||
56 8.16490318
|
||
57 8.16490318
|
||
58 8.16492468
|
||
59 8.16492468
|
||
60 8.16877702
|
||
61 9.63503297
|
||
62 9.69046050
|
||
63 9.69919474
|
||
64 9.69919474
|
||
65 9.70902928
|
||
66 9.74439136
|
||
67 9.74439136
|
||
68 9.78952570
|
||
69 22.22440646
|
||
70 22.65742670
|
||
|
||
Total CPU time for UHF = 1.559 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 16.056 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 | 0.548828 | 14.934366 |
|
||
| 2 | 0.549233 | 14.945382 |
|
||
| 3 | 0.794252 | 21.612702 |
|
||
| 4 | 0.794401 | 21.616760 |
|
||
| 5 | 0.857640 | 23.337586 |
|
||
| 6 | 0.858428 | 23.359022 |
|
||
| 7 | 0.979467 | 26.652646 |
|
||
| 8 | 0.990703 | 26.958405 |
|
||
| 9 | 1.029775 | 28.021607 |
|
||
| 10 | 1.029775 | 28.021607 |
|
||
| 11 | 1.036491 | 28.204350 |
|
||
| 12 | 1.036491 | 28.204350 |
|
||
| 13 | 1.053271 | 28.660964 |
|
||
| 14 | 1.053271 | 28.660964 |
|
||
| 15 | 1.053381 | 28.663951 |
|
||
| 16 | 1.053381 | 28.663951 |
|
||
| 17 | 1.148216 | 31.244549 |
|
||
| 18 | 1.149013 | 31.266249 |
|
||
| 19 | 1.699809 | 46.254164 |
|
||
| 20 | 1.700930 | 46.284662 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603827 -13.603827| 0.023050 0.023050| 0.963825 0.963825| -13.581610 -13.581610|
|
||
| 2| 1.273553 1.273553| -0.758240 -0.758240| 0.982120 0.982120| 0.528870 0.528870|
|
||
| 3| 6.798087 6.798087| -0.182661 -0.182661| 0.993321 0.993321| 6.616646 6.616646|
|
||
| 4| 9.630638 9.630638| -0.961262 -0.961262| 0.969604 0.969604| 8.698595 8.698595|
|
||
| 5| 12.261341 12.261341| -0.371378 -0.371378| 0.986647 0.986647| 11.894922 11.894922|
|
||
| 6| 12.978415 12.978415| -0.295937 -0.295937| 0.990194 0.990194| 12.685380 12.685380|
|
||
| 7| 12.978415 12.978415| -0.295937 -0.295937| 0.990194 0.990194| 12.685380 12.685380|
|
||
| 8| 14.857257 14.857257| -0.573198 -0.573198| 0.978361 0.978361| 14.296463 14.296463|
|
||
| 9| 14.857257 14.857257| -0.573198 -0.573198| 0.978361 0.978361| 14.296463 14.296463|
|
||
| 10| 16.914763 16.914763| -0.565324 -0.565324| 0.939748 0.939748| 16.383502 16.383502|
|
||
| 11| 30.655354 30.655354| -0.478060 -0.478060| 0.779690 0.779690| 30.282616 30.282616|
|
||
| 12| 33.270296 33.270296| -0.467130 -0.467130| 0.487213 0.487213| 33.042704 33.042704|
|
||
| 13| 48.490984 48.490984| -0.503286 -0.503286| 0.572028 0.572028| 48.203090 48.203090|
|
||
| 14| 49.601066 49.601066| -0.848401 -0.848401| 0.946494 0.946494| 48.798060 48.798060|
|
||
| 15| 49.601066 49.601066| -0.848401 -0.848401| 0.946494 0.946494| 48.798060 48.798060|
|
||
| 16| 51.627151 51.627151| -1.050676 -1.050676| 0.931698 0.931698| 50.648238 50.648238|
|
||
| 17| 51.627151 51.627151| -1.050676 -1.050676| 0.931698 0.931698| 50.648238 50.648238|
|
||
| 18| 53.746420 53.746420| -1.063211 -1.063211| 0.806130 0.806130| 52.889334 52.889334|
|
||
| 19| 56.276224 56.276224| -0.566733 -0.566733| 0.955059 0.955059| 55.734961 55.734961|
|
||
| 20| 56.276224 56.276224| -0.566733 -0.566733| 0.955059 0.955059| 55.734961 55.734961|
|
||
| 21| 56.282312 56.282312| -0.541816 -0.541816| 0.950216 0.950216| 55.767470 55.767470|
|
||
| 22| 56.282312 56.282312| -0.541816 -0.541816| 0.950216 0.950216| 55.767470 55.767470|
|
||
| 23| 56.778008 56.778008| -0.652015 -0.652015| 0.854864 0.854864| 56.220624 56.220624|
|
||
| 24| 57.494397 57.494397| -0.666680 -0.666680| 0.950316 0.950316| 56.860841 56.860841|
|
||
| 25| 57.494397 57.494397| -0.666680 -0.666680| 0.950316 0.950316| 56.860841 56.860841|
|
||
| 26| 57.498054 57.498054| -0.642817 -0.642817| 0.945961 0.945961| 56.889974 56.889974|
|
||
| 27| 57.498054 57.498054| -0.642817 -0.642817| 0.945961 0.945961| 56.889974 56.889974|
|
||
| 28| 58.157326 58.157326| -0.808736 -0.808736| 0.717937 0.717937| 57.576704 57.576704|
|
||
| 29| 83.010021 83.010021| 0.362971 0.362971| 0.650999 0.650999| 83.246315 83.246315|
|
||
| 30| 85.457236 85.457236| 0.955843 0.955843| 0.298454 0.298454| 85.742511 85.742511|
|
||
| 31| 119.631982 119.631982| -0.526165 -0.526165| 0.857349 0.857349| 119.180875 119.180875|
|
||
| 32| 120.472970 120.472970| -0.734723 -0.734723| 0.726232 0.726232| 119.939390 119.939390|
|
||
| 33| 120.472970 120.472970| -0.734723 -0.734723| 0.726232 0.726232| 119.939390 119.939390|
|
||
| 34| 121.991236 121.991236| -0.775046 -0.775046| 0.863462 0.863462| 121.322013 121.322013|
|
||
| 35| 121.991236 121.991236| -0.775046 -0.775046| 0.863462 0.863462| 121.322013 121.322013|
|
||
| 36| 124.892117 124.892117| -0.858016 -0.858016| 0.879216 0.879216| 124.137735 124.137735|
|
||
| 37| 164.763736 164.763736| -0.774992 -0.774992| 0.959261 0.959261| 164.020317 164.020317|
|
||
| 38| 164.763736 164.763736| -0.774992 -0.774992| 0.959261 0.959261| 164.020317 164.020317|
|
||
| 39| 164.763767 164.763767| -0.773770 -0.773770| 0.959222 0.959222| 164.021549 164.021549|
|
||
| 40| 164.763767 164.763767| -0.773770 -0.773770| 0.959222 0.959222| 164.021549 164.021549|
|
||
| 41| 164.763852 164.763852| -0.772329 -0.772329| 0.959139 0.959139| 164.023081 164.023081|
|
||
| 42| 164.763852 164.763852| -0.772329 -0.772329| 0.959139 0.959139| 164.023081 164.023081|
|
||
| 43| 164.771479 164.771479| -0.771891 -0.771891| 0.958771 0.958771| 164.031411 164.031411|
|
||
| 44| 165.626124 165.626124| -0.812122 -0.812122| 0.957106 0.957106| 164.848837 164.848837|
|
||
| 45| 165.626124 165.626124| -0.812122 -0.812122| 0.957106 0.957106| 164.848837 164.848837|
|
||
| 46| 165.626131 165.626131| -0.813353 -0.813353| 0.957149 0.957149| 164.847631 164.847631|
|
||
| 47| 165.626131 165.626131| -0.813353 -0.813353| 0.957149 0.957149| 164.847631 164.847631|
|
||
| 48| 165.626144 165.626144| -0.810813 -0.810813| 0.956675 0.956675| 164.850459 164.850459|
|
||
| 49| 165.626144 165.626144| -0.810813 -0.810813| 0.956675 0.956675| 164.850459 164.850459|
|
||
| 50| 165.633535 165.633535| -0.811512 -0.811512| 0.952356 0.952356| 164.860686 164.860686|
|
||
| 51| 220.977570 220.977570| -2.243983 -2.243983| 0.865780 0.865780| 219.034775 219.034775|
|
||
| 52| 220.977570 220.977570| -2.243983 -2.243983| 0.865780 0.865780| 219.034775 219.034775|
|
||
| 53| 220.978149 220.978149| -2.227677 -2.227677| 0.863486 0.863486| 219.054581 219.054581|
|
||
| 54| 220.978149 220.978149| -2.227677 -2.227677| 0.863486 0.863486| 219.054581 219.054581|
|
||
| 55| 221.067450 221.067450| -2.232322 -2.232322| 0.861661 0.861661| 219.143946 219.143946|
|
||
| 56| 222.178332 222.178332| -2.338981 -2.338981| 0.858955 0.858955| 220.169253 220.169253|
|
||
| 57| 222.178332 222.178332| -2.338981 -2.338981| 0.858955 0.858955| 220.169253 220.169253|
|
||
| 58| 222.178917 222.178917| -2.323133 -2.323133| 0.857533 0.857533| 220.186753 220.186753|
|
||
| 59| 222.178917 222.178917| -2.323133 -2.323133| 0.857533 0.857533| 220.186753 220.186753|
|
||
| 60| 222.283745 222.283745| -2.329205 -2.329205| 0.843746 0.843746| 220.318488 220.318488|
|
||
| 61| 262.182601 262.182601| -2.746857 -2.746857| 0.881185 0.881185| 259.762114 259.762114|
|
||
| 62| 263.690861 263.690861| -1.943183 -1.943183| 0.806036 0.806036| 262.124586 262.124586|
|
||
| 63| 263.928532 263.928532| -1.714846 -1.714846| 0.928519 0.928519| 262.336264 262.336264|
|
||
| 64| 263.928532 263.928532| -1.714846 -1.714846| 0.928519 0.928519| 262.336264 262.336264|
|
||
| 65| 264.196144 264.196144| -2.612455 -2.612455| 0.607938 0.607938| 262.607933 262.607933|
|
||
| 66| 265.158395 265.158395| -1.787878 -1.787878| 0.924977 0.924977| 263.504649 263.504649|
|
||
| 67| 265.158395 265.158395| -1.787878 -1.787878| 0.924977 0.924977| 263.504649 263.504649|
|
||
| 68| 266.386563 266.386563| -1.862928 -1.862928| 0.902180 0.902180| 264.705866 264.705866|
|
||
| 69| 604.756903 604.756903| -0.834774 -0.834774| 0.973065 0.973065| 603.944614 603.944614|
|
||
| 70| 616.539984 616.539984| -1.495818 -1.495818| 0.889757 0.889757| 615.209070 615.209070|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.581610 eV
|
||
UG0W0 LUMO energy: 0.528870 eV
|
||
UG0W0 HOMO-LUMO gap : 14.110481 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028297 au
|
||
RPA@UG0W0 correlation energy: -0.028351 au
|
||
GM@UG0W0 total energy : -1.054166 au
|
||
GM@UG0W0 correlation energy: -0.054220 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.353812 | 9.627708 |
|
||
| 2 | 0.354149 | 9.636891 |
|
||
| 3 | 0.483947 | 13.168866 |
|
||
| 4 | 0.485469 | 13.210290 |
|
||
| 5 | 0.577292 | 15.708928 |
|
||
| 6 | 0.589391 | 16.038146 |
|
||
| 7 | 0.604546 | 16.450529 |
|
||
| 8 | 0.604546 | 16.450529 |
|
||
| 9 | 0.612062 | 16.655048 |
|
||
| 10 | 0.612062 | 16.655048 |
|
||
| 11 | 0.699263 | 19.027912 |
|
||
| 12 | 0.701325 | 19.084017 |
|
||
| 13 | 0.867473 | 23.605145 |
|
||
| 14 | 0.867473 | 23.605145 |
|
||
| 15 | 0.867624 | 23.609249 |
|
||
| 16 | 0.867624 | 23.609249 |
|
||
| 17 | 0.893407 | 24.310832 |
|
||
| 18 | 0.895184 | 24.359197 |
|
||
| 19 | 1.245045 | 33.879403 |
|
||
| 20 | 1.245169 | 33.882775 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.481319 0.231668 0.054697
|
||
3 0.000000 -0.000000 0.269072 0.072400 0.023358
|
||
4 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 -1.170546 1.370177 0.527329
|
||
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 -0.790749 1.076682 0.000000 1.784528 0.728161
|
||
10 1.076682 0.790749 0.000000 1.784528 0.728161
|
||
11 0.000000 0.000000 -0.386015 0.149007 0.069464
|
||
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.012288 0.004547 -0.000000 0.000172 0.000099
|
||
14 -0.004547 0.012288 0.000000 0.000172 0.000099
|
||
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 0.164159 0.026948 0.016082
|
||
19 0.000000 0.000000 -0.003759 0.000014 0.000012
|
||
20 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.627708 eV f = 0.0000 <S**2> = 0.2469
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698319
|
||
1B -> 2B = 0.698319
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.636891 eV f = 0.0547 <S**2> = 0.2628
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698771
|
||
1B -> 2B = -0.698771
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.168866 eV f = 0.0234 <S**2> = 0.9717
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697389
|
||
1B -> 3B = -0.697389
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.210290 eV f = 0.0000 <S**2> = 0.9734
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.696938
|
||
1B -> 3B = 0.696938
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.708928 eV f = 0.5273 <S**2> = 0.9059
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.464439
|
||
1A -> 5A = 0.485007
|
||
1A -> 10A = -0.195926
|
||
1B -> 4B = 0.464439
|
||
1B -> 5B = 0.485007
|
||
1B -> 10B = 0.195926
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.038146 eV f = 0.0000 <S**2> = 0.8808
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.486747
|
||
1A -> 5A = -0.467806
|
||
1A -> 10A = 0.193867
|
||
1B -> 4B = 0.486747
|
||
1B -> 5B = 0.467806
|
||
1B -> 10B = 0.193867
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.450529 eV f = 0.0000 <S**2> = 1.0033
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.674692
|
||
1A -> 7A = -0.195811
|
||
1B -> 6B = -0.430952
|
||
1B -> 7B = 0.554826
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.450529 eV f = 0.0000 <S**2> = 1.0033
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.195811
|
||
1A -> 7A = 0.674692
|
||
1B -> 6B = -0.554826
|
||
1B -> 7B = -0.430952
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.655048 eV f = 0.7282 <S**2> = 0.9978
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.673681
|
||
1A -> 7A = -0.196104
|
||
1B -> 6B = 0.429961
|
||
1B -> 7B = -0.554469
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.655048 eV f = 0.7282 <S**2> = 0.9978
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.196104
|
||
1A -> 7A = -0.673681
|
||
1B -> 6B = -0.554469
|
||
1B -> 7B = -0.429961
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.027912 eV f = 0.0695 <S**2> = 0.9020
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.529290
|
||
1A -> 5A = 0.453336
|
||
1A -> 10A = -0.109663
|
||
1B -> 4B = -0.529290
|
||
1B -> 5B = 0.453336
|
||
1B -> 10B = 0.109663
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.084017 eV f = 0.0000 <S**2> = 0.8976
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.509144
|
||
1A -> 5A = -0.473696
|
||
1A -> 10A = 0.119700
|
||
1B -> 4B = -0.509144
|
||
1B -> 5B = 0.473696
|
||
1B -> 10B = 0.119700
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.605145 eV f = 0.0001 <S**2> = 1.0022
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.586893
|
||
1A -> 9A = -0.385314
|
||
1B -> 8B = 0.211149
|
||
1B -> 9B = 0.669572
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.605145 eV f = 0.0001 <S**2> = 1.0022
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.385314
|
||
1A -> 9A = -0.586893
|
||
1B -> 8B = -0.669572
|
||
1B -> 9B = 0.211149
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.609249 eV f = 0.0000 <S**2> = 0.9968
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.494602
|
||
1A -> 9A = 0.499547
|
||
1B -> 9B = 0.699738
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.609249 eV f = 0.0000 <S**2> = 0.9968
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.499547
|
||
1A -> 9A = 0.494602
|
||
1B -> 8B = -0.699738
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.310832 eV f = 0.0000 <S**2> = 1.0181
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.220492
|
||
1A -> 10A = 0.668140
|
||
1B -> 5B = -0.220492
|
||
1B -> 10B = 0.668140
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.359197 eV f = 0.0161 <S**2> = 0.9708
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.217016
|
||
1A -> 10A = 0.669303
|
||
1B -> 5B = 0.217016
|
||
1B -> 10B = -0.669303
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.879403 eV f = 0.0000 <S**2> = 1.0027
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.703937
|
||
1B -> 11B = -0.703937
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.882775 eV f = 0.0000 <S**2> = 0.9978
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.703713
|
||
1B -> 11B = 0.703713
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.147462
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999462082
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.503 seconds
|
||
|
||
Total CPU time for QuAcK = 19.050 seconds
|
||
|