2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
204 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.578563 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 2
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Number of spin-down electron 0
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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 7.4644181956
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------------------
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Nuclear repulsion energy = 0.1339689141
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
|
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
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Exponents Contraction
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 0.776 seconds
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|
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|
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Lowdin orthogonalization
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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 | -0.9936989587 | -0.6217515179 | 1.000000 |
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| 2 | -0.9992444735 | -0.6246882813 | 0.009622 |
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||
| 3 | -0.9997785084 | -0.6250194268 | 0.003901 |
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||
| 4 | -0.9998489878 | -0.6251080842 | 0.001557 |
|
||
| 5 | -0.9998593402 | -0.6251408330 | 0.000616 |
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||
| 6 | -0.9998609073 | -0.6251537390 | 0.000243 |
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||
| 7 | -0.9998611466 | -0.6251588742 | 0.000096 |
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||
| 8 | -0.9998611832 | -0.6251609167 | 0.000038 |
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||
| 9 | -0.9998611889 | -0.6251617277 | 0.000015 |
|
||
| 10 | -0.9998611897 | -0.6251620492 | 0.000006 |
|
||
| 11 | -0.9998611899 | -0.6251621766 | 0.000002 |
|
||
| 12 | -0.9998611899 | -0.6251622270 | 0.000001 |
|
||
| 13 | -0.9998611899 | -0.6251622469 | 0.000000 |
|
||
| 14 | -0.9998611899 | -0.6251622548 | 0.000000 |
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||
| 15 | -0.9998611899 | -0.6251622579 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.2677512797 au
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||
One-electron a energy: -1.2677512797 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.0002349293 au
|
||
Kinetic a energy: 1.0002349293 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2679862090 au
|
||
Potential a energy: -2.2679862090 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
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Two-electron energy: 0.1339211757 au
|
||
Two-electron aa energy: 0.1339211757 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7590834336 au
|
||
Hartree aa energy: 0.7590834336 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6251622579 au
|
||
Exchange a energy: -0.6251622579 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1338301040 au
|
||
Nuclear repulsion: 0.1339689141 au
|
||
UHF energy: -0.9998611899 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.528085 eV
|
||
UHF LUMO a energy: 5.900855 eV
|
||
UHF HOMOa-LUMOa gap: 19.428940 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.929716 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
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 0.71092279 0.71882431 -0.01476749 -0.08653924 -0.06780883
|
||
2 -0.00353946 -0.00345230 -0.15195466 -0.18297124 0.00980542
|
||
3 -0.00632196 -0.00451034 1.68026575 1.95312536 -0.13135017
|
||
4 -0.00234442 -0.00146724 -1.28990587 -1.51539711 0.21263611
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00002274 -0.00004979 -0.06081100 0.08561423 -0.53515363
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00003106 0.00006534 0.21957561 -0.30915542 1.93270652
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00040627 -0.00046672 -0.10915323 0.15867406 -1.06311868
|
||
14 0.00052050 0.00049861 -0.01601375 -0.01761469 0.00026230
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052050 0.00049861 -0.01601375 -0.01761469 0.00026230
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00053254 0.00048717 -0.01529805 -0.01851264 0.00050766
|
||
20 0.00078460 0.00056257 -0.17723891 -0.20892162 0.00683846
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00078460 0.00056257 -0.17723891 -0.20892162 0.00683846
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00079101 0.00055234 -0.18082589 -0.20438296 0.00596411
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000535 -0.00002281 -0.03981562 0.05594649 -0.34905439
|
||
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 0.00000535 -0.00002281 -0.03981562 0.05594649 -0.34905439
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00001021 -0.00004930 -0.08919077 0.12530019 -0.78055720
|
||
36 0.71092192 -0.71882538 -0.01476764 0.08653935 -0.06780901
|
||
37 -0.00353944 0.00345230 -0.15195465 0.18297124 0.00980551
|
||
38 -0.00632189 0.00451023 1.68026574 -1.95312536 -0.13135101
|
||
39 -0.00234464 0.00146749 -1.28990587 1.51539708 0.21263702
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00002272 -0.00004982 0.06081100 0.08561414 0.53515273
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00003114 0.00006545 -0.21957564 -0.30915508 -1.93270330
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00040619 -0.00046680 0.10915324 0.15867388 1.06311671
|
||
49 0.00052050 -0.00049861 -0.01601375 0.01761469 0.00026231
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052050 -0.00049861 -0.01601375 0.01761469 0.00026231
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00053253 -0.00048717 -0.01529805 0.01851264 0.00050766
|
||
55 0.00078460 -0.00056256 -0.17723891 0.20892162 0.00683853
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00078460 -0.00056256 -0.17723891 0.20892162 0.00683853
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00079100 -0.00055233 -0.18082589 0.20438296 0.00596417
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000534 -0.00002283 0.03981562 0.05594643 0.34905381
|
||
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 -0.00000534 -0.00002283 0.03981562 0.05594643 0.34905381
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00001018 -0.00004935 0.08919078 0.12530006 0.78055591
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.10458080
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01670169
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.18853514
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.33095449
|
||
5 0.45066297 -0.25774572 0.51423346 -0.02123280 0.00000000
|
||
6 0.25774572 0.45066297 -0.02123280 -0.51423346 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.47650134
|
||
8 -1.62687132 0.93044946 -1.85617442 0.07664179 0.00000000
|
||
9 -0.93044946 -1.62687132 0.07664179 1.85617442 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.71848051
|
||
11 0.92014767 -0.52625607 1.05689634 -0.04363945 0.00000000
|
||
12 0.52625607 0.92014767 -0.04363945 -1.05689634 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.03027668
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00018375
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00002740 0.00001567 0.00002933 -0.00000121 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00018375
|
||
18 -0.00001567 -0.00002740 -0.00000121 -0.00002933 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00063568
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00912136
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00011457 -0.00006552 -0.00012072 0.00000498 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00912136
|
||
24 0.00006552 0.00011457 0.00000498 0.00012072 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00544367
|
||
26 0.65599638 -0.37518117 0.74817068 -0.03089211 0.00000000
|
||
27 0.16778612 0.29337050 -0.01381537 -0.33459210 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897233
|
||
29 0.29337050 -0.16778612 0.33459210 -0.01381537 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.29337608 -0.16778931 0.33458610 -0.01381512 0.00000000
|
||
32 0.37518117 0.65599638 -0.03089211 -0.74817068 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897233
|
||
34 0.16778931 0.29337608 -0.01381512 -0.33458610 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.69071546
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10458061
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01670166
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.18853482
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.33095406
|
||
40 0.45064998 -0.25773829 -0.51424859 0.02123342 0.00000000
|
||
41 0.25773829 0.45064998 0.02123342 0.51424859 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.47650242
|
||
43 -1.62682445 0.93042265 1.85622906 -0.07664404 0.00000000
|
||
44 -0.93042265 -1.62682445 -0.07664404 -1.85622906 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.71848441
|
||
46 0.92012095 -0.52624079 -1.05692720 0.04364072 0.00000000
|
||
47 0.52624079 0.92012095 0.04364072 1.05692720 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.03027878
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018375
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00002740 -0.00001567 0.00002933 -0.00000121 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018375
|
||
53 0.00001567 0.00002740 -0.00000121 -0.00002933 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00063568
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00912134
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00011457 0.00006553 -0.00012071 0.00000498 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00912134
|
||
59 -0.00006553 -0.00011457 0.00000498 0.00012071 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00544365
|
||
61 0.65597749 -0.37517036 -0.74819271 0.03089302 0.00000000
|
||
62 0.16778129 0.29336205 0.01381578 0.33460195 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897303
|
||
64 0.29336205 -0.16778129 -0.33460195 0.01381578 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.29336763 -0.16778448 -0.33459595 0.01381553 0.00000000
|
||
67 0.37517036 0.65597749 0.03089302 0.74819271 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30897303
|
||
69 0.16778448 0.29336763 0.01381553 0.33459595 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.69071704
|
||
11 12 13 14 15
|
||
1 2.03129837 -2.06747054 0.05402920 0.00000000 0.00000000
|
||
2 0.90931741 -0.94546722 0.08143574 0.00000000 0.00000000
|
||
3 -4.67304670 4.91845699 -0.25786433 0.00000000 0.00000000
|
||
4 0.41597033 -0.61651917 0.09794838 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.69595924 -1.43422074
|
||
6 0.00000000 0.00000000 0.00000000 -1.43422074 0.69595924
|
||
7 0.01231005 0.02943186 -1.59911137 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.64239136 5.44539433
|
||
9 0.00000000 0.00000000 0.00000000 5.44539433 -2.64239136
|
||
10 -0.04950219 -0.11397063 6.06389811 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.50372263 -1.03806286
|
||
12 0.00000000 0.00000000 0.00000000 -1.03806286 0.50372263
|
||
13 -0.04543116 -0.05337481 -1.14227897 0.00000000 0.00000000
|
||
14 0.04305721 -0.04232264 -0.00051551 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00007432 0.00015316
|
||
17 0.04305721 -0.04232264 -0.00051551 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00015316 -0.00007432
|
||
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56 57 58 59 60
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36 0.00000000 0.00000000 0.00000000 0.13613872 -0.16602850
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38 0.00000000 0.00000000 0.00000000 -0.04262379 0.04749203
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39 0.00000000 0.00000000 0.00000000 -0.05349602 0.06904323
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40 0.00000000 0.00027293 -0.00006779 0.00000000 0.00000000
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53 0.00000000 -0.21230897 -0.85478076 0.00000000 0.00000000
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56 0.00747710 -0.00000000 -0.00000001 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.42106200 0.42321191
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61 0.00000000 0.00019123 -0.00004750 0.00000000 0.00000000
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62 0.00000000 -0.00002124 -0.00008552 0.00000000 0.00000000
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63 -0.00000190 0.00000000 0.00000000 0.00001361 -0.00243669
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64 0.00000000 0.00008552 -0.00002124 0.00000000 0.00000000
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65 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00008852 -0.00002199 0.00000000 0.00000000
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67 0.00000000 -0.00004750 -0.00019123 0.00000000 0.00000000
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68 0.00000190 0.00000000 0.00000000 0.00001361 -0.00243669
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69 0.00000000 -0.00002199 -0.00008852 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00009015 -0.00563519
|
||
61 62 63 64 65
|
||
1 10.27960785 -10.23852615 -2.38082290 0.00000000 0.00000000
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||
2 -2.34392623 2.31833837 0.49963585 0.00000000 0.00000000
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3 -6.75648676 6.77967494 1.63411614 0.00000000 0.00000000
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4 -2.74967054 2.69098915 0.60719337 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -0.64891316 -0.72207818
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6 0.00000000 0.00000000 0.00000000 -0.72207818 0.64891316
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7 0.18679988 0.19513920 0.93368990 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 4.28975310 4.77342318
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9 0.00000000 0.00000000 0.00000000 4.77342318 -4.28975310
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10 -1.35814255 -1.41874582 -6.20560280 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -0.31718925 -0.35295237
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12 0.00000000 0.00000000 0.00000000 -0.35295237 0.31718925
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13 0.08105928 0.08394491 0.45757639 0.00000000 0.00000000
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14 -0.40740411 0.40022054 0.10436154 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 -0.00007257 -0.00008075
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17 -0.40740411 0.40022054 0.10436154 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 -0.00008075 0.00007257
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19 -0.39703480 0.41184617 0.10273902 0.00000000 0.00000000
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20 0.67073325 -0.66695734 -0.16760798 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00005774 0.00006425
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23 0.67073325 -0.66695734 -0.16760798 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00006425 -0.00005774
|
||
25 0.66161115 -0.67722566 -0.16600036 0.00000000 0.00000000
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||
26 0.00000000 0.00000000 0.00000000 -2.40551512 -2.67673719
|
||
27 0.00000000 0.00000000 0.00000000 -1.19707326 1.07577907
|
||
28 0.34870303 0.36440094 1.55766449 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.07577907 -1.19707326
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
31 0.00000000 0.00000000 0.00000000 -1.07577168 -1.19706504
|
||
32 0.00000000 0.00000000 0.00000000 -2.67673719 2.40551512
|
||
33 0.34870303 0.36440094 1.55766449 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.19706504 1.07577168
|
||
35 0.77808142 0.81295819 3.48341172 0.00000000 0.00000000
|
||
36 10.27869807 10.23943216 -2.38085516 0.00000000 0.00000000
|
||
37 -2.34372033 -2.31854505 0.49964278 0.00000000 0.00000000
|
||
38 -6.75588416 -6.78027027 1.63413813 0.00000000 0.00000000
|
||
39 -2.74943149 -2.69123155 0.60720157 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.64885259 -0.72201078
|
||
41 0.00000000 0.00000000 0.00000000 -0.72201078 0.64885259
|
||
42 -0.18681592 0.19512092 -0.93368473 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.28935357 4.77297861
|
||
44 0.00000000 0.00000000 0.00000000 4.77297861 -4.28935357
|
||
45 1.35826018 -1.41861410 6.20556988 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.31715962 -0.35291940
|
||
47 0.00000000 0.00000000 0.00000000 -0.35291940 0.31715962
|
||
48 -0.08106610 0.08393689 -0.45757381 0.00000000 0.00000000
|
||
49 -0.40736853 -0.40025642 0.10436288 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00007258 0.00008076
|
||
52 -0.40736853 -0.40025642 0.10436288 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00008076 -0.00007258
|
||
54 -0.39699817 -0.41188114 0.10274042 0.00000000 0.00000000
|
||
55 0.67067395 0.66701642 -0.16761018 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00005775 -0.00006426
|
||
58 0.67067395 0.66701642 -0.16761018 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00006426 0.00005775
|
||
60 0.66155093 0.67728395 -0.16600262 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.40529119 -2.67648801
|
||
62 0.00000000 0.00000000 0.00000000 -1.19696182 1.07567892
|
||
63 -0.34873330 0.36436719 -1.55765631 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.07567892 -1.19696182
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.07567154 -1.19695361
|
||
67 0.00000000 0.00000000 0.00000000 -2.67648801 2.40529119
|
||
68 -0.34873330 0.36436719 -1.55765631 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.19695361 1.07567154
|
||
70 -0.77814895 0.81288287 -3.48339341 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.42642833 54.11093984 54.21093551
|
||
2 0.00000000 0.00000000 -0.47792679 -26.24571436 -26.25762729
|
||
3 0.00000000 0.00000000 -1.71930104 -31.83955028 -32.02458302
|
||
4 0.00000000 0.00000000 -0.58675043 -15.26797958 -15.17721618
|
||
5 0.93671275 0.27000785 0.00000000 0.00000000 0.00000000
|
||
6 -0.27000784 0.93671275 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.99300358 -0.07023004 0.10066919
|
||
8 -6.17973020 -1.78130983 0.00000000 0.00000000 0.00000000
|
||
9 1.78130983 -6.17973020 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.40218513 0.26115686 -0.37528595
|
||
11 0.45820945 0.13207907 0.00000000 0.00000000 0.00000000
|
||
12 -0.13207907 0.45820945 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.49315606 -0.05922124 0.08067573
|
||
14 0.00000000 0.00000000 -0.11098754 3.50553757 3.51465830
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00010348 -0.00002983 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.11098754 3.50553757 3.51465830
|
||
18 0.00002983 -0.00010348 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.11748609 3.51265097 3.50603410
|
||
20 0.00000000 0.00000000 0.17682833 3.26851361 3.27981943
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00008240 0.00002375 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.17682833 3.26851361 3.27981943
|
||
24 -0.00002375 0.00008240 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.18246206 3.25644465 3.29436082
|
||
26 3.46379537 0.99844047 0.00000000 0.00000000 0.00000000
|
||
27 -0.44651615 1.54905638 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.59596287 -0.05099569 0.07404701
|
||
29 1.54905638 0.44651615 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.54906667 0.44651912 0.00000000 0.00000000 0.00000000
|
||
32 -0.99844047 3.46379537 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.59596287 -0.05099569 0.07404701
|
||
34 -0.44651912 1.54906667 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.56961650 -0.11610675 0.16805028
|
||
36 0.00000000 0.00000000 -2.42642797 54.11075948 -54.21111552
|
||
37 0.00000000 0.00000000 0.47792693 -26.24562700 26.25771460
|
||
38 0.00000000 0.00000000 1.71930041 -31.83944373 32.02468893
|
||
39 0.00000000 0.00000000 0.58675050 -15.26792908 15.17726697
|
||
40 -0.93679940 -0.27003282 0.00000000 0.00000000 0.00000000
|
||
41 0.27003282 -0.93679940 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.99300895 0.07023037 0.10066896
|
||
43 6.18030309 1.78147496 0.00000000 0.00000000 0.00000000
|
||
44 -1.78147496 6.18030309 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.40222108 -0.26115810 -0.37528509
|
||
46 -0.45825181 -0.13209128 0.00000000 0.00000000 0.00000000
|
||
47 0.13209128 -0.45825181 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.49315869 0.05922151 0.08067553
|
||
49 0.00000000 0.00000000 0.11098747 3.50552588 -3.51466996
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00010347 -0.00002982 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.11098747 3.50552588 -3.51466996
|
||
53 0.00002982 -0.00010347 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.11748602 3.51263930 -3.50604579
|
||
55 0.00000000 0.00000000 -0.17682823 3.26850270 -3.27983030
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00008239 0.00002375 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.17682823 3.26850270 -3.27983030
|
||
59 -0.00002375 0.00008239 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.18246196 3.25643369 -3.29437165
|
||
61 -3.46411663 -0.99853308 0.00000000 0.00000000 0.00000000
|
||
62 0.44655757 -1.54920005 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.59597190 0.05099593 0.07404684
|
||
64 -1.54920005 -0.44655757 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.54921034 -0.44656053 0.00000000 0.00000000 0.00000000
|
||
67 0.99853308 -3.46411663 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.59597190 0.05099593 0.07404684
|
||
69 0.44656053 -1.54921034 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.56963671 0.11610730 0.16804990
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49729573 -0.53225449 -0.07383786 0.02418598 0.06190981
|
||
2 -0.01654046 -0.01249459 0.23893838 0.27019856 -0.03225040
|
||
3 0.56474037 0.54066383 -1.96100148 -2.25971181 0.25134194
|
||
4 -0.60974708 -0.62729354 1.15506091 1.40887401 -0.24634145
|
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||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00008918 0.00568616
|
||
61 62 63 64 65
|
||
1 9.97397263 -10.06269104 3.41103274 0.00000000 -0.00000000
|
||
2 -2.27402347 2.27824746 -0.73331495 0.00000000 0.00000000
|
||
3 -6.53507336 6.64245101 -2.30569708 0.00000000 0.00000000
|
||
4 -2.67328881 2.65060940 -0.88396482 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.62549337 -0.72566038
|
||
6 0.00000000 0.00000000 0.00000000 -0.72566038 0.62549337
|
||
7 0.27695904 0.25138185 -0.89777770 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.16523749 4.83226197
|
||
9 0.00000000 0.00000000 0.00000000 4.83226197 -4.16523749
|
||
10 -1.97114386 -1.79330723 5.99920489 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.30757369 -0.35682879
|
||
12 0.00000000 0.00000000 0.00000000 -0.35682879 0.30757369
|
||
13 0.12633585 0.11288616 -0.44369279 0.00000000 0.00000000
|
||
14 -0.39556811 0.39382812 -0.14559576 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00007000 -0.00008120
|
||
17 -0.39556811 0.39382812 -0.14559576 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00008120 0.00007000
|
||
19 -0.38561284 0.40481082 -0.14298039 0.00000000 0.00000000
|
||
20 0.64360806 -0.64843808 0.23261519 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00005539 0.00006426
|
||
23 0.64360806 -0.64843808 0.23261519 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00006426 -0.00005539
|
||
25 0.63484638 -0.65817491 0.23012670 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.33711720 -2.71138503
|
||
27 0.00000000 0.00000000 0.00000000 -1.21256825 1.04519059
|
||
28 0.50277466 0.45794532 -1.50599059 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.04519059 -1.21256825
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.04518365 -1.21256020
|
||
32 0.00000000 0.00000000 0.00000000 -2.71138503 2.33711720
|
||
33 0.50277466 0.45794532 -1.50599059 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.21256020 1.04518365
|
||
35 1.12266725 1.02221811 -3.36802463 0.00000000 0.00000000
|
||
36 9.97300654 10.06362790 3.41109071 0.00000000 0.00000000
|
||
37 -2.27380491 -2.27846125 -0.73332768 0.00000000 0.00000000
|
||
38 -6.53443533 -6.64306453 -2.30573600 0.00000000 0.00000000
|
||
39 -2.67303446 -2.65086064 -0.88397980 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.62542530 -0.72558141
|
||
41 0.00000000 0.00000000 0.00000000 -0.72558141 0.62542530
|
||
42 -0.27698076 0.25135181 0.89777314 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.16478527 4.83173733
|
||
44 0.00000000 0.00000000 -0.00000000 4.83173733 -4.16478527
|
||
45 1.97130031 -1.79309513 -5.99917613 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.30754020 -0.35678994
|
||
47 0.00000000 0.00000000 0.00000000 -0.35678994 0.30754020
|
||
48 -0.12634549 0.11287233 0.44369046 0.00000000 0.00000000
|
||
49 -0.39553027 -0.39386523 -0.14559811 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00007001 0.00008122
|
||
52 -0.39553027 -0.39386523 -0.14559811 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00008122 -0.00007001
|
||
54 -0.38557392 -0.40484700 -0.14298283 0.00000000 0.00000000
|
||
55 0.64354575 0.64849847 0.23261904 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00005540 -0.00006427
|
||
58 0.64354575 0.64849847 0.23261904 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00006427 0.00005540
|
||
60 0.63478312 0.65823448 0.23013062 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.33686358 -2.71109079
|
||
62 0.00000000 0.00000000 0.00000000 -1.21243666 1.04507716
|
||
63 -0.50281470 0.45789132 1.50598347 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.04507716 -1.21243666
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.04507022 -1.21242861
|
||
67 0.00000000 0.00000000 0.00000000 -2.71109079 2.33686358
|
||
68 -0.50281470 0.45789132 1.50598347 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.21242861 1.04507022
|
||
70 -1.12275661 1.02209751 3.36800869 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.00000000 -3.03834394 54.11270612 54.21271925
|
||
2 0.00000000 0.00000000 0.61543067 -26.24591470 -26.25783209
|
||
3 0.00000000 0.00000000 2.11913824 -31.83988032 -32.02491602
|
||
4 0.00000000 0.00000000 0.74891424 -15.26860554 -15.17785899
|
||
5 0.91921910 -0.28377076 0.00000000 0.00000000 0.00000000
|
||
6 -0.28377076 -0.91921910 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.96678789 -0.07022111 0.10065479
|
||
8 -6.10859514 1.88577530 0.00000000 0.00000000 0.00000000
|
||
9 1.88577530 6.10859514 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.26693991 0.26113830 -0.37525705
|
||
11 0.45233199 -0.13963873 0.00000000 0.00000000 0.00000000
|
||
12 -0.13963873 -0.45233199 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.48359819 -0.05921386 0.08066325
|
||
14 0.00000000 0.00000000 0.13534154 3.50544286 3.51456415
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00010118 0.00003124 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.13534154 3.50544286 3.51456415
|
||
18 0.00003124 0.00010118 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.14242593 3.51255957 3.50593666
|
||
20 0.00000000 0.00000000 -0.21467826 3.26827237 3.27958050
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00008026 -0.00002478 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.21467826 3.26827237 3.27958050
|
||
24 -0.00002478 -0.00008026 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.22083216 3.25620377 3.29411972
|
||
26 3.42601400 -1.05763968 0.00000000 0.00000000 0.00000000
|
||
27 -0.47299084 -1.53216004 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.56256558 -0.05099343 0.07404362
|
||
29 1.53216004 -0.47299084 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.53216987 -0.47299388 0.00000000 0.00000000 0.00000000
|
||
32 -1.05763968 -3.42601400 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.56256558 -0.05099343 0.07404362
|
||
34 -0.47299388 -1.53216987 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.49503213 -0.11610142 0.16804185
|
||
36 0.00000000 0.00000000 3.03834736 54.11251895 -54.21290606
|
||
37 0.00000000 0.00000000 -0.61543169 -26.24582405 26.25792270
|
||
38 0.00000000 0.00000000 -2.11914006 -31.83976975 32.02502594
|
||
39 0.00000000 0.00000000 -0.74891533 -15.26855314 15.17791170
|
||
40 -0.91931821 0.28380136 0.00000000 0.00000000 0.00000000
|
||
41 0.28380136 0.91931821 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.96679363 0.07022145 0.10065455
|
||
43 6.10925527 -1.88597909 0.00000000 0.00000000 0.00000000
|
||
44 -1.88597909 -6.10925527 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.26697866 -0.26113959 -0.37525616
|
||
46 -0.45238073 0.13965378 0.00000000 0.00000000 0.00000000
|
||
47 0.13965378 0.45238073 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.48360101 0.05921414 0.08066304
|
||
49 0.00000000 0.00000000 -0.13534163 3.50543073 -3.51457626
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00010117 0.00003123 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.13534163 3.50543073 -3.51457626
|
||
53 0.00003123 0.00010117 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.14242600 3.51254746 -3.50594878
|
||
55 0.00000000 0.00000000 0.21467840 3.26826105 -3.27959178
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00008025 -0.00002477 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.21467840 3.26826105 -3.27959178
|
||
59 -0.00002477 -0.00008025 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.22083230 3.25619240 -3.29413096
|
||
61 -3.42638440 1.05775402 0.00000000 0.00000000 0.00000000
|
||
62 0.47304198 1.53232569 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.56257533 0.05099368 0.07404345
|
||
64 -1.53232569 0.47304198 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.53233552 0.47304502 0.00000000 0.00000000 0.00000000
|
||
67 1.05775402 3.42638440 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.56257533 0.05099368 0.07404345
|
||
69 0.47304502 1.53233552 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.49505393 0.11610199 0.16804146
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50276096
|
||
2 -0.49714796
|
||
3 0.21685243
|
||
4 0.26581943
|
||
5 0.46751283
|
||
6 0.47698910
|
||
7 0.47698910
|
||
8 0.47975114
|
||
9 0.47975114
|
||
10 0.50683607
|
||
11 1.12417381
|
||
12 1.12683974
|
||
13 1.80359795
|
||
14 1.82331137
|
||
15 1.82331137
|
||
16 1.82783968
|
||
17 1.82783968
|
||
18 1.86571987
|
||
19 2.06817113
|
||
20 2.06817113
|
||
21 2.06818704
|
||
22 2.06818704
|
||
23 2.06818740
|
||
24 2.06818740
|
||
25 2.06819463
|
||
26 2.06819463
|
||
27 2.06902051
|
||
28 2.07002084
|
||
29 3.05606534
|
||
30 3.05841571
|
||
31 4.40742133
|
||
32 4.42852190
|
||
33 4.42852190
|
||
34 4.43316993
|
||
35 4.43316993
|
||
36 4.47143870
|
||
37 6.05508209
|
||
38 6.05508209
|
||
39 6.05508255
|
||
40 6.05508255
|
||
41 6.05508395
|
||
42 6.05508395
|
||
43 6.05508412
|
||
44 6.05508412
|
||
45 6.05508628
|
||
46 6.05508628
|
||
47 6.05508644
|
||
48 6.05508644
|
||
49 6.05511553
|
||
50 6.05513552
|
||
51 8.12094471
|
||
52 8.12094471
|
||
53 8.12094984
|
||
54 8.12094984
|
||
55 8.12095013
|
||
56 8.12095013
|
||
57 8.12095055
|
||
58 8.12095055
|
||
59 8.12140663
|
||
60 8.12172902
|
||
61 9.63469560
|
||
62 9.63717822
|
||
63 9.69147613
|
||
64 9.69913709
|
||
65 9.69913709
|
||
66 9.70140602
|
||
67 9.70140602
|
||
68 9.72487797
|
||
69 22.39122416
|
||
70 22.44503564
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03416643
|
||
2 0.05920950
|
||
3 0.33819590
|
||
4 0.36712422
|
||
5 0.53427711
|
||
6 0.54327055
|
||
7 0.54327055
|
||
8 0.54614420
|
||
9 0.54614420
|
||
10 0.57572774
|
||
11 1.21985945
|
||
12 1.22138071
|
||
13 1.87307879
|
||
14 1.89227444
|
||
15 1.89227444
|
||
16 1.89668587
|
||
17 1.89668587
|
||
18 1.93355755
|
||
19 2.11297641
|
||
20 2.11297641
|
||
21 2.11298577
|
||
22 2.11298577
|
||
23 2.11298579
|
||
24 2.11298579
|
||
25 2.11298608
|
||
26 2.11298608
|
||
27 2.11386279
|
||
28 2.11482412
|
||
29 3.13173454
|
||
30 3.13411782
|
||
31 4.45603060
|
||
32 4.47677235
|
||
33 4.47677235
|
||
34 4.48133882
|
||
35 4.48133882
|
||
36 4.51898891
|
||
37 6.08679645
|
||
38 6.08679645
|
||
39 6.08679662
|
||
40 6.08679662
|
||
41 6.08679829
|
||
42 6.08679829
|
||
43 6.08679846
|
||
44 6.08679846
|
||
45 6.08680096
|
||
46 6.08680096
|
||
47 6.08680113
|
||
48 6.08680113
|
||
49 6.08683000
|
||
50 6.08684861
|
||
51 8.16510508
|
||
52 8.16510508
|
||
53 8.16510938
|
||
54 8.16510938
|
||
55 8.16510947
|
||
56 8.16510947
|
||
57 8.16510974
|
||
58 8.16510974
|
||
59 8.16556717
|
||
60 8.16588117
|
||
61 9.69527103
|
||
62 9.69780482
|
||
63 9.73604771
|
||
64 9.74221051
|
||
65 9.74221051
|
||
66 9.74445369
|
||
67 9.74445369
|
||
68 9.76900688
|
||
69 22.40323046
|
||
70 22.45706214
|
||
|
||
Total CPU time for UHF = 1.227 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.787 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 | 0.730765 | 19.885139 |
|
||
| 2 | 0.734820 | 19.995469 |
|
||
| 3 | 0.793964 | 21.604856 |
|
||
| 4 | 0.797688 | 21.706207 |
|
||
| 5 | 0.978056 | 26.614265 |
|
||
| 6 | 0.978056 | 26.614265 |
|
||
| 7 | 0.978305 | 26.621026 |
|
||
| 8 | 0.978305 | 26.621026 |
|
||
| 9 | 0.981013 | 26.694716 |
|
||
| 10 | 0.985348 | 26.812678 |
|
||
| 11 | 1.040209 | 28.305535 |
|
||
| 12 | 1.040209 | 28.305535 |
|
||
| 13 | 1.043933 | 28.406874 |
|
||
| 14 | 1.043933 | 28.406874 |
|
||
| 15 | 1.053898 | 28.678036 |
|
||
| 16 | 1.057071 | 28.764379 |
|
||
| 17 | 1.625827 | 44.241016 |
|
||
| 18 | 1.626008 | 44.245940 |
|
||
| 19 | 1.702263 | 46.320935 |
|
||
| 20 | 1.702442 | 46.325806 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.680823 0.929716| 0.012683 -0.682216| 0.964767 0.984355| -13.668586 0.258174|
|
||
| 2| -13.528085 1.611172| 0.007854 -0.810892| 0.964490 0.981223| -13.520510 0.815506|
|
||
| 3| 5.900855 9.202779| -0.142139 -1.043208| 0.994464 0.968516| 5.759503 8.192416|
|
||
| 4| 7.233315 9.989959| -0.138328 -0.913577| 0.994836 0.971241| 7.095701 9.102655|
|
||
| 5| 12.721672 14.538421| -0.274873 -0.570753| 0.991023 0.977991| 12.449266 13.980229|
|
||
| 6| 12.979535 14.783145| -0.280482 -0.562572| 0.990929 0.978922| 12.701597 14.232430|
|
||
| 7| 12.979535 14.783145| -0.280482 -0.562572| 0.990929 0.978922| 12.701597 14.232430|
|
||
| 8| 13.054693 14.861341| -0.282926 -0.566177| 0.990847 0.978756| 12.774357 14.307192|
|
||
| 9| 13.054693 14.861341| -0.282926 -0.566177| 0.990847 0.978756| 12.774357 14.307192|
|
||
| 10| 13.791712 15.666350| -0.308842 -0.631941| 0.989945 0.973992| 13.485975 15.050844|
|
||
| 11| 30.590328 33.194066| -0.521184 -0.387061| 0.816980 0.614609| 30.164531 32.956175|
|
||
| 12| 30.662871 33.235462| -0.531055 -0.417928| 0.818260 0.618140| 30.228330 32.977124|
|
||
| 13| 49.078400 50.969070| -0.820634 -0.992251| 0.940080 0.927662| 48.306938 50.048597|
|
||
| 14| 49.614829 51.491410| -0.843636 -1.035668| 0.948875 0.933139| 48.814324 50.524988|
|
||
| 15| 49.614829 51.491410| -0.843636 -1.035668| 0.948875 0.933139| 48.814324 50.524988|
|
||
| 16| 49.738051 51.611451| -0.849433 -1.043666| 0.948155 0.932429| 48.932657 50.638307|
|
||
| 17| 49.738051 51.611451| -0.849433 -1.043666| 0.948155 0.932429| 48.932657 50.638307|
|
||
| 18| 50.768823 52.614781| -0.852637 -1.214946| 0.720279 0.814092| 50.154688 51.625703|
|
||
| 19| 56.277803 57.497017| -0.573311 -0.663142| 0.939104 0.944578| 55.739404 56.870628|
|
||
| 20| 56.277803 57.497017| -0.573311 -0.663142| 0.939104 0.944578| 55.739404 56.870628|
|
||
| 21| 56.278236 57.497271| -0.554546 -0.660215| 0.955860 0.944765| 55.748168 56.873523|
|
||
| 22| 56.278236 57.497271| -0.554546 -0.660215| 0.955860 0.944765| 55.748168 56.873523|
|
||
| 23| 56.278246 57.497272| -0.554367 -0.654466| 0.955849 0.951098| 55.748354 56.874810|
|
||
| 24| 56.278246 57.497272| -0.554367 -0.654466| 0.955849 0.951098| 55.748354 56.874810|
|
||
| 25| 56.278442 57.497280| -0.569358 -0.654280| 0.939937 0.951086| 55.743282 56.875003|
|
||
| 26| 56.278442 57.497280| -0.569358 -0.654280| 0.939937 0.951086| 55.743282 56.875003|
|
||
| 27| 56.300916 57.521136| -0.580421 -0.663525| 0.928716 0.941547| 55.761870 56.896396|
|
||
| 28| 56.328136 57.547296| -0.572235 -0.658608| 0.933869 0.941993| 55.793744 56.926892|
|
||
| 29| 83.159774 85.218837| 0.422522 0.269485| 0.734286 0.725023| 83.470026 85.414220|
|
||
| 30| 83.223731 85.283690| 0.435553 0.275018| 0.734606 0.721044| 83.543690 85.481990|
|
||
| 31| 119.932043 121.254769| -0.659575 -0.694450| 0.850352 0.894110| 119.371172 120.633854|
|
||
| 32| 120.506219 121.819181| -0.720144 -0.761318| 0.721140 0.837618| 119.986894 121.181487|
|
||
| 33| 120.506219 121.819181| -0.720144 -0.761318| 0.721140 0.837618| 119.986894 121.181487|
|
||
| 34| 120.632698 121.943440| -0.752256 -0.784932| 0.643143 0.791378| 120.148890 121.322262|
|
||
| 35| 120.632698 121.943440| -0.752256 -0.784932| 0.643143 0.791378| 120.148890 121.322262|
|
||
| 36| 121.674044 122.967952| -0.701651 -0.726635| 0.811191 0.741495| 121.104872 122.429156|
|
||
| 37| 164.767176 165.630168| -0.759076 -0.797425| 0.959938 0.957929| 164.038510 164.866291|
|
||
| 38| 164.767176 165.630168| -0.759076 -0.797425| 0.959938 0.957929| 164.038510 164.866291|
|
||
| 39| 164.767189 165.630172| -0.759090 -0.797425| 0.959915 0.957929| 164.038527 164.866296|
|
||
| 40| 164.767189 165.630172| -0.759090 -0.797425| 0.959915 0.957929| 164.038527 164.866296|
|
||
| 41| 164.767227 165.630218| -0.759371 -0.797769| 0.960126 0.958005| 164.038134 164.865952|
|
||
| 42| 164.767227 165.630218| -0.759371 -0.797769| 0.960126 0.958005| 164.038134 164.865952|
|
||
| 43| 164.767231 165.630223| -0.759371 -0.797768| 0.960126 0.958005| 164.038139 164.865957|
|
||
| 44| 164.767231 165.630223| -0.759371 -0.797768| 0.960126 0.958005| 164.038139 164.865957|
|
||
| 45| 164.767290 165.630290| -0.759618 -0.798031| 0.960145 0.958025| 164.037947 164.865757|
|
||
| 46| 164.767290 165.630290| -0.759618 -0.798031| 0.960145 0.958025| 164.037947 164.865757|
|
||
| 47| 164.767295 165.630295| -0.759617 -0.798031| 0.960145 0.958025| 164.037952 164.865762|
|
||
| 48| 164.767295 165.630295| -0.759617 -0.798031| 0.960145 0.958025| 164.037952 164.865762|
|
||
| 49| 164.768086 165.631081| -0.758688 -0.797184| 0.959377 0.957705| 164.040219 164.867613|
|
||
| 50| 164.768630 165.631587| -0.758755 -0.797243| 0.959440 0.957776| 164.040650 164.868007|
|
||
| 51| 220.982161 222.183826| -2.218990 -2.312321| 0.867573 0.860647| 219.057025 220.193734|
|
||
| 52| 220.982161 222.183826| -2.218990 -2.312321| 0.867573 0.860647| 219.057025 220.193734|
|
||
| 53| 220.982301 222.183943| -2.225792 -2.312262| 0.868013 0.860649| 219.050284 220.193898|
|
||
| 54| 220.982301 222.183943| -2.225792 -2.312262| 0.868013 0.860649| 219.050284 220.193898|
|
||
| 55| 220.982309 222.183946| -2.225787 -2.319795| 0.868013 0.861556| 219.050297 220.185313|
|
||
| 56| 220.982309 222.183946| -2.225787 -2.319795| 0.868013 0.861556| 219.050297 220.185313|
|
||
| 57| 220.982320 222.183953| -2.218942 -2.319791| 0.867575 0.861556| 219.057221 220.185323|
|
||
| 58| 220.982320 222.183953| -2.218942 -2.319791| 0.867575 0.861556| 219.057221 220.185323|
|
||
| 59| 220.994731 222.196400| -2.216346 -2.308369| 0.866061 0.856848| 219.075240 220.218480|
|
||
| 60| 221.003503 222.204945| -2.217819 -2.310186| 0.866577 0.858063| 219.081593 220.222659|
|
||
| 61| 262.173421 263.821763| -2.691680 -2.758870| 0.893764 0.892541| 259.767694 261.359358|
|
||
| 62| 262.240977 263.890710| -2.700004 -2.799143| 0.892912 0.890498| 259.830111 261.398078|
|
||
| 63| 263.718498 264.931353| -1.751281 -1.894841| 0.926999 0.921090| 262.095062 263.186034|
|
||
| 64| 263.926963 265.099051| -1.700313 -1.768128| 0.928830 0.925638| 262.347663 263.462406|
|
||
| 65| 263.926963 265.099051| -1.700313 -1.768128| 0.928830 0.925638| 262.347663 263.462406|
|
||
| 66| 263.988704 265.160091| -1.704627 -1.772579| 0.928509 0.925302| 262.405942 263.519920|
|
||
| 67| 263.988704 265.160091| -1.704627 -1.772579| 0.928509 0.925302| 262.405942 263.519920|
|
||
| 68| 264.627408 265.828217| -1.817077 -1.931153| 0.921036 0.916456| 262.953815 264.058401|
|
||
| 69| 609.296244 609.622952| -0.952188 -0.956023| 0.966341 0.966079| 608.376106 608.699358|
|
||
| 70| 610.760529 611.087787| -1.008060 -1.012354| 0.962272 0.961968| 609.790501 610.113935|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.258174 eV
|
||
UG0W0 HOMO-LUMO gap : 0.258174 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028135 au
|
||
RPA@UG0W0 correlation energy: -0.028274 au
|
||
GM@UG0W0 total energy : -1.053990 au
|
||
GM@UG0W0 correlation energy: -0.054128 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.024204 | 0.658636 |
|
||
| 2 | 0.024260 | 0.660139 |
|
||
| 3 | 0.378769 | 10.306825 |
|
||
| 4 | 0.379046 | 10.314372 |
|
||
| 5 | 0.454229 | 12.360197 |
|
||
| 6 | 0.454344 | 12.363325 |
|
||
| 7 | 0.586210 | 15.951579 |
|
||
| 8 | 0.586845 | 15.968876 |
|
||
| 9 | 0.598610 | 16.289006 |
|
||
| 10 | 0.598610 | 16.289006 |
|
||
| 11 | 0.598658 | 16.290321 |
|
||
| 12 | 0.598658 | 16.290321 |
|
||
| 13 | 0.708603 | 19.282057 |
|
||
| 14 | 0.709662 | 19.310895 |
|
||
| 15 | 0.887351 | 24.146059 |
|
||
| 16 | 0.887816 | 24.158691 |
|
||
| 17 | 0.892710 | 24.291877 |
|
||
| 18 | 0.892710 | 24.291877 |
|
||
| 19 | 0.892767 | 24.293436 |
|
||
| 20 | 0.892767 | 24.293436 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.658636 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.639945
|
||
1A -> 4B = -0.261398
|
||
2A -> 1B = -0.644999
|
||
2A -> 3B = -0.311232
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.660139 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.633023
|
||
1A -> 3B = 0.306664
|
||
2A -> 2B = 0.652387
|
||
2A -> 4B = 0.265094
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.306825 eV f = 0.0000 <S**2> = 0.3002
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.610230
|
||
1A -> 4B = -0.138424
|
||
2A -> 1B = 0.754675
|
||
2A -> 3B = -0.184335
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.314372 eV f = 0.0000 <S**2> = 0.2899
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.762856
|
||
1A -> 3B = 0.164787
|
||
2A -> 2B = 0.608142
|
||
2A -> 4B = 0.125526
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.360197 eV f = 0.0000 <S**2> = 0.9321
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.119985
|
||
1A -> 3B = -0.658594
|
||
2A -> 2B = 0.448150
|
||
2A -> 4B = -0.567430
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.363325 eV f = 0.0000 <S**2> = 0.9128
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.463438
|
||
1A -> 4B = -0.544532
|
||
2A -> 1B = 0.108402
|
||
2A -> 3B = -0.669518
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.951579 eV f = 0.0000 <S**2> = 0.9466
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.387039
|
||
1A -> 10B = 0.561572
|
||
2A -> 3B = -0.327245
|
||
2A -> 5B = -0.647674
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.968876 eV f = 0.0000 <S**2> = 0.9430
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.340647
|
||
1A -> 5B = -0.632977
|
||
2A -> 4B = 0.381978
|
||
2A -> 10B = 0.573160
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.289006 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.690031
|
||
2A -> 6B = 0.412164
|
||
2A -> 7B = 0.584933
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.289006 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.690031
|
||
2A -> 6B = -0.584933
|
||
2A -> 7B = 0.412164
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290321 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.632085
|
||
1A -> 7B = 0.302161
|
||
2A -> 9B = 0.708765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290321 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.302161
|
||
1A -> 7B = 0.632085
|
||
2A -> 8B = 0.708765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.282057 eV f = 0.0000 <S**2> = 0.8525
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.558728
|
||
1A -> 5B = -0.368749
|
||
2A -> 4B = -0.651987
|
||
2A -> 10B = 0.352277
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.310895 eV f = 0.0000 <S**2> = 0.8531
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.667583
|
||
1A -> 10B = -0.340587
|
||
2A -> 3B = -0.544536
|
||
2A -> 5B = 0.372881
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.146059 eV f = 0.0000 <S**2> = 0.9983
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.667619
|
||
2A -> 10B = 0.730679
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.158691 eV f = 0.0000 <S**2> = 0.9981
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.744822
|
||
2A -> 5B = -0.651632
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.291877 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.641234
|
||
1A -> 7B = 0.308715
|
||
2A -> 9B = -0.701609
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.291877 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.308715
|
||
1A -> 7B = -0.641234
|
||
2A -> 8B = 0.701609
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.293436 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.714820
|
||
2A -> 6B = 0.279753
|
||
2A -> 7B = 0.637970
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.293436 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.714820
|
||
2A -> 6B = -0.637970
|
||
2A -> 7B = 0.279753
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9998611899
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.519 seconds
|
||
|
||
Total CPU time for QuAcK = 18.311 seconds
|
||
|