2681 lines
195 KiB
Plaintext
2681 lines
195 KiB
Plaintext
204 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.421494 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 7.5589045018
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------------------
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Nuclear repulsion energy = 0.1322943027
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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
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
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
|
||
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
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
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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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Total CPU time for reading integrals = 0.674 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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************************************************
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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 | -0.9937570660 | -0.6217308522 | 1.000000 |
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||
| 2 | -0.9992615197 | -0.6246818343 | 0.009329 |
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||
| 3 | -0.9997850094 | -0.6250049370 | 0.003779 |
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||
| 4 | -0.9998539421 | -0.6250901136 | 0.001507 |
|
||
| 5 | -0.9998640689 | -0.6251214197 | 0.000596 |
|
||
| 6 | -0.9998656023 | -0.6251337358 | 0.000235 |
|
||
| 7 | -0.9998658365 | -0.6251386326 | 0.000093 |
|
||
| 8 | -0.9998658724 | -0.6251405795 | 0.000036 |
|
||
| 9 | -0.9998658779 | -0.6251413523 | 0.000014 |
|
||
| 10 | -0.9998658787 | -0.6251416587 | 0.000006 |
|
||
| 11 | -0.9998658789 | -0.6251417800 | 0.000002 |
|
||
| 12 | -0.9998658789 | -0.6251418280 | 0.000001 |
|
||
| 13 | -0.9998658789 | -0.6251418470 | 0.000000 |
|
||
| 14 | -0.9998658789 | -0.6251418545 | 0.000000 |
|
||
| 15 | -0.9998658789 | -0.6251418574 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.2644147918 au
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||
One-electron a energy: -1.2644147918 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0001863821 au
|
||
Kinetic a energy: 1.0001863821 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2646011739 au
|
||
Potential a energy: -2.2646011739 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1322546103 au
|
||
Two-electron aa energy: 0.1322546103 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7573964677 au
|
||
Hartree aa energy: 0.7573964677 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6251418574 au
|
||
Exchange a energy: -0.6251418574 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1321601815 au
|
||
Nuclear repulsion: 0.1322943027 au
|
||
UHF energy: -0.9998658789 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.534012 eV
|
||
UHF LUMO a energy: 5.889306 eV
|
||
UHF HOMOa-LUMOa gap: 19.423318 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.938340 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 0.71119657 -0.71852631 0.01829814 0.08406549 -0.07267857
|
||
2 -0.00354801 0.00344495 0.15295576 0.18180200 0.00924050
|
||
3 -0.00627797 0.00454564 -1.68867381 -1.94772106 -0.11330389
|
||
4 -0.00225001 0.00156133 1.29467268 1.51119210 0.20367588
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00002954 0.00005426 0.06014404 -0.08520663 -0.53264359
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00000575 -0.00009403 -0.21724438 0.30779313 1.92350668
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00040871 0.00046238 0.10678852 -0.15606391 -1.06214160
|
||
14 0.00052146 -0.00049751 0.01609968 0.01760080 -0.00000575
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052146 -0.00049751 0.01609968 0.01760080 -0.00000575
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00053133 -0.00048819 0.01538600 0.01850090 0.00017368
|
||
20 0.00077764 -0.00056791 0.17830880 0.20828593 0.00447321
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00077764 -0.00056791 0.17830880 0.20828593 0.00447321
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00078911 -0.00055300 0.18183743 0.20380851 0.00385684
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00001005 0.00002604 0.03940845 -0.05572642 -0.34733420
|
||
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 0.00001005 0.00002604 0.03940845 -0.05572642 -0.34733420
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00002103 0.00005686 0.08828293 -0.12481278 -0.77669420
|
||
36 0.71119743 0.71852525 0.01829799 -0.08406537 -0.07267836
|
||
37 -0.00354803 -0.00344496 0.15295576 -0.18180200 0.00924041
|
||
38 -0.00627804 -0.00454575 -1.68867380 1.94772106 -0.11330306
|
||
39 -0.00224980 -0.00156108 1.29467268 -1.51119214 0.20367491
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00002956 0.00005423 -0.06014403 -0.08520672 0.53264463
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000583 -0.00009393 0.21724436 0.30779344 -1.92351042
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00040878 0.00046230 -0.10678851 -0.15606408 1.06214387
|
||
49 0.00052146 0.00049751 0.01609968 -0.01760080 -0.00000575
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052146 0.00049751 0.01609968 -0.01760080 -0.00000575
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00053133 0.00048819 0.01538600 -0.01850090 0.00017367
|
||
55 0.00077765 0.00056792 0.17830880 -0.20828593 0.00447314
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00077765 0.00056792 0.17830880 -0.20828593 0.00447314
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00078911 0.00055300 0.18183743 -0.20380851 0.00385678
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00001006 0.00002602 -0.03940845 -0.05572648 0.34733487
|
||
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 -0.00001006 0.00002602 -0.03940845 -0.05572648 0.34733487
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00002106 0.00005681 -0.08828293 -0.12481291 0.77669571
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10663945
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01592889
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.17046282
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.31579267
|
||
5 -0.42457505 -0.29816735 -0.51347615 -0.03982064 0.00000000
|
||
6 -0.29816735 0.42457505 0.03982064 -0.51347615 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48027081
|
||
8 1.53268300 1.07636103 1.85345529 0.14373751 0.00000000
|
||
9 1.07636103 -1.53268300 -0.14373751 1.85345529 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.73227592
|
||
11 -0.86731150 -0.60908896 -1.05481633 -0.08180217 0.00000000
|
||
12 -0.60908896 0.86731150 0.08180217 -1.05481633 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.03213853
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036596
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00002050 0.00001440 -0.00002315 -0.00000180 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036596
|
||
18 0.00001440 -0.00002050 0.00000180 -0.00002315 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00033360
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00704064
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00008572 -0.00006020 0.00009521 0.00000738 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00704064
|
||
24 -0.00006020 0.00008572 -0.00000738 0.00009521 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00390063
|
||
26 -0.61800074 -0.43400488 -0.74709512 -0.05793805 0.00000000
|
||
27 -0.19409289 0.27637833 0.02591069 -0.33411109 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31153948
|
||
29 -0.27637833 -0.19409289 -0.33411109 -0.02591069 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.27638238 -0.19409572 -0.33410651 -0.02591033 0.00000000
|
||
32 -0.43400488 0.61800074 0.05793805 -0.74709512 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31153948
|
||
34 -0.19409572 0.27638238 0.02591033 -0.33410651 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69648202
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.10663967
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01592892
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.17046312
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.31579313
|
||
40 -0.42458953 -0.29817752 0.51345833 0.03981926 0.00000000
|
||
41 -0.29817752 0.42458953 -0.03981926 0.51345833 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.48026959
|
||
43 1.53273525 1.07639772 -1.85339094 -0.14373252 0.00000000
|
||
44 1.07639772 -1.53273525 0.14373252 -1.85339094 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.73227149
|
||
46 -0.86734127 -0.60910987 1.05477995 0.08179935 0.00000000
|
||
47 -0.60910987 0.86734127 -0.08179935 1.05477995 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03213613
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00036596
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00002050 -0.00001440 -0.00002315 -0.00000180 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00036596
|
||
53 -0.00001440 0.00002050 0.00000180 -0.00002315 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00033361
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.00704065
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00008572 0.00006020 0.00009522 0.00000738 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.00704065
|
||
59 0.00006020 -0.00008572 -0.00000738 0.00009522 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00390064
|
||
61 -0.61802180 -0.43401968 0.74706918 0.05793604 0.00000000
|
||
62 -0.19409950 0.27638775 -0.02590979 0.33409949 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31153868
|
||
64 -0.27638775 -0.19409950 0.33409949 0.02590979 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.27639180 -0.19410234 0.33409490 0.02590943 0.00000000
|
||
67 -0.43401968 0.61802180 -0.05793604 0.74706918 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31153868
|
||
69 -0.19410234 0.27639180 -0.02590943 0.33409490 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.69648023
|
||
11 12 13 14 15
|
||
1 -2.02982679 2.06929687 0.04830592 0.00000000 0.00000000
|
||
2 -0.90760421 0.94552958 0.08368911 0.00000000 0.00000000
|
||
3 4.66460162 -4.92138196 -0.24901995 0.00000000 0.00000000
|
||
4 -0.41351391 0.61407427 0.09658095 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.94526231 -1.28355560
|
||
6 0.00000000 0.00000000 0.00000000 1.28355560 0.94526231
|
||
7 -0.01623679 -0.03252414 -1.59870270 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -3.58901291 4.87345954
|
||
9 0.00000000 0.00000000 0.00000000 -4.87345954 -3.58901291
|
||
10 0.06386424 0.12516734 6.06339813 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.68434978 -0.92926691
|
||
12 0.00000000 0.00000000 0.00000000 0.92926691 0.68434978
|
||
13 0.04156924 0.04838296 -1.14453954 0.00000000 0.00000000
|
||
14 -0.04297163 0.04245119 -0.00073588 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00007899 0.00010726
|
||
17 -0.04297163 0.04245119 -0.00073588 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00010726 -0.00007899
|
||
19 -0.04032287 0.04586019 -0.00016697 0.00000000 0.00000000
|
||
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55 0.00000000 0.00000000 0.00442754 0.49349477 -0.00000001
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57 0.05008878 -0.42928004 -0.00000000 0.00000001 0.16953011
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58 -0.00000000 -0.00000000 -0.00442754 -0.49349477 0.00000001
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59 0.42928004 0.05008878 0.00000001 0.00000001 -0.37416327
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00001503 -0.00012884 0.00000000 0.00000000 -0.00006535
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68 0.00000000 0.00000000 0.00000001 0.00000162 0.00000000
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69 0.00005542 0.00000647 0.00000000 0.00000000 0.00006676
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
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3 0.00000000 0.00000000 0.00000000 -0.04150951 -0.04613166
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4 0.00000000 0.00000000 0.00000000 -0.05096407 -0.06503907
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22 -0.39366990 0.00000005 -0.00000007 0.00000000 0.00000000
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23 0.00000008 -0.00005985 -0.49351463 -0.21121410 0.20998664
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25 0.00000000 0.00000000 0.00000000 0.42114630 -0.42300155
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26 -0.00013808 0.00000000 0.00000000 0.00000000 0.00000000
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27 -0.00002798 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.00000163 0.00007171 -0.00203180
|
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29 -0.00006175 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000188 -0.00000000 0.00000000 0.00000000
|
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31 -0.00006411 0.00000000 0.00000000 0.00000000 0.00000000
|
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32 -0.00006256 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00000000 -0.00000000 -0.00000163 0.00007171 -0.00203180
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34 -0.00002905 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00026517 -0.00470227
|
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36 0.00000000 0.00000000 0.00000000 0.13035601 -0.15798353
|
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37 0.00000000 0.00000000 0.00000000 -0.05866053 0.07202568
|
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38 0.00000000 0.00000000 0.00000000 -0.04147196 0.04616546
|
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39 0.00000000 0.00000000 0.00000000 -0.05091110 0.06508055
|
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40 0.00020598 0.00000000 0.00000000 0.00000000 0.00000000
|
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41 0.00009333 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00039733 -0.00576244
|
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43 -0.00044524 0.00000000 0.00000000 0.00000000 0.00000000
|
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44 -0.00020173 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00004190 0.01360181
|
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46 0.00011337 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00005137 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 -0.00007290 -0.00367278
|
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49 -0.00000007 0.00003781 0.31188070 0.43499680 0.42999496
|
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50 0.00000005 0.36012882 -0.00004367 0.00000000 0.00000000
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51 0.76795532 -0.00000009 0.00000015 0.00000000 0.00000000
|
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52 0.00000007 -0.00003781 -0.31188070 0.43499680 0.42999496
|
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53 0.34795385 -0.00000009 0.00000000 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 -0.86359479 -0.86755041
|
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55 0.00000003 -0.00001842 -0.15195440 -0.21138499 -0.20981461
|
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56 -0.00000002 -0.17546183 0.00002128 0.00000000 0.00000000
|
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57 -0.37416327 0.00000004 -0.00000007 0.00000000 0.00000000
|
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58 -0.00000003 0.00001842 0.15195440 -0.21138499 -0.20981461
|
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59 -0.16953011 0.00000004 -0.00000000 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.42149056 0.42265853
|
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61 0.00014424 0.00000000 0.00000000 0.00000000 0.00000000
|
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62 0.00002923 0.00000000 0.00000000 0.00000000 0.00000000
|
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63 0.00000000 0.00000000 0.00000051 -0.00007335 -0.00203172
|
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64 0.00006450 0.00000000 0.00000000 0.00000000 0.00000000
|
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65 0.00000000 0.00000059 0.00000000 0.00000000 0.00000000
|
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66 0.00006676 0.00000000 0.00000000 0.00000000 0.00000000
|
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67 0.00006535 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.00000051 -0.00007335 -0.00203172
|
||
69 0.00003025 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00026896 -0.00470201
|
||
61 62 63 64 65
|
||
1 -10.27920803 -10.22182645 -2.39397354 0.00000000 0.00000000
|
||
2 2.34671494 2.31493400 0.50082218 0.00000000 0.00000000
|
||
3 6.75180141 6.76928004 1.64256551 0.00000000 0.00000000
|
||
4 2.75065065 2.68690298 0.61131810 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.72592899 0.64497049
|
||
6 0.00000000 0.00000000 0.00000000 -0.64497049 -0.72592900
|
||
7 -0.18893865 0.20253770 0.93643965 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.79806652 -4.26296696
|
||
9 0.00000000 0.00000000 0.00000000 4.26296696 4.79806652
|
||
10 1.37188277 -1.46778981 -6.21355817 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.35485815 0.31528295
|
||
12 0.00000000 0.00000000 0.00000000 -0.31528295 -0.35485815
|
||
13 -0.08270690 0.08821842 0.45907902 0.00000000 0.00000000
|
||
14 0.40652703 0.39946191 0.10577720 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00006254 0.00005557
|
||
17 0.40652703 0.39946191 0.10577720 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00005557 -0.00006254
|
||
19 0.39672746 0.41049060 0.10398931 0.00000000 0.00000000
|
||
20 -0.66964651 -0.66620936 -0.16857857 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00004974 -0.00004419
|
||
23 -0.66964651 -0.66620936 -0.16857857 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00004419 0.00004974
|
||
25 -0.66106365 -0.67590495 -0.16686671 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.69045566 2.39040529
|
||
27 0.00000000 0.00000000 0.00000000 -1.06902174 -1.20320835
|
||
28 -0.35202635 0.37659742 1.55911059 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.20320835 1.06902174
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.20320223 1.06901630
|
||
32 0.00000000 0.00000000 0.00000000 -2.39040529 -2.69045566
|
||
33 -0.35202635 0.37659742 1.55911059 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.06901630 -1.20320223
|
||
35 -0.78560807 0.84033291 3.48665491 0.00000000 0.00000000
|
||
36 -10.27986616 10.22117208 -2.39393929 0.00000000 0.00000000
|
||
37 2.34686389 -2.31478452 0.50081486 0.00000000 0.00000000
|
||
38 6.75223742 -6.76885038 1.64254215 0.00000000 0.00000000
|
||
39 2.75082358 -2.68672782 0.61130940 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.72600979 0.64504228
|
||
41 0.00000000 0.00000000 0.00000000 -0.64504228 -0.72600979
|
||
42 0.18892694 0.20255151 -0.93644549 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.79859958 -4.26344057
|
||
44 0.00000000 0.00000000 -0.00000000 4.26344057 4.79859958
|
||
45 -1.37179692 -1.46788901 6.21359552 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.35489767 0.31531806
|
||
47 0.00000000 0.00000000 0.00000000 -0.31531806 -0.35489767
|
||
48 0.08270187 0.08822455 -0.45908194 0.00000000 0.00000000
|
||
49 0.40655277 -0.39943606 0.10577576 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00006254 -0.00005556
|
||
52 0.40655277 -0.39943606 0.10577576 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00005556 0.00006254
|
||
54 0.39675392 -0.41046537 0.10398781 0.00000000 0.00000000
|
||
55 -0.66968944 0.66616677 -0.16857622 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00004973 0.00004419
|
||
58 -0.66968944 0.66616677 -0.16857622 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00004419 -0.00004973
|
||
60 -0.66110721 0.67586290 -0.16686431 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.69075445 2.39067076
|
||
62 0.00000000 0.00000000 0.00000000 -1.06914046 -1.20334197
|
||
63 0.35200426 0.37662281 -1.55911988 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.20334197 1.06914046
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.20333585 1.06913502
|
||
67 0.00000000 0.00000000 0.00000000 -2.39067076 -2.69075445
|
||
68 0.35200426 0.37662281 -1.55911988 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.06913502 -1.20333585
|
||
70 0.78555880 0.84038958 -3.48667569 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.50324456 54.09749448 54.21109987
|
||
2 0.00000000 0.00000000 -0.49520461 -26.24266969 -26.25672384
|
||
3 0.00000000 0.00000000 -1.76751687 -31.82343232 -32.02668264
|
||
4 0.00000000 0.00000000 -0.60929733 -15.26648346 -15.17820751
|
||
5 -0.51677563 0.82631709 0.00000000 0.00000000 0.00000000
|
||
6 -0.82631709 -0.51677563 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.98638513 -0.07168752 0.09961534
|
||
8 3.40987498 -5.45234302 0.00000000 0.00000000 0.00000000
|
||
9 5.45234302 3.40987498 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.37332074 0.26686266 -0.37156945
|
||
11 -0.25277278 0.40418019 0.00000000 0.00000000 0.00000000
|
||
12 -0.40418019 -0.25277278 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.48917045 -0.05879339 0.07847458
|
||
14 0.00000000 0.00000000 -0.11461226 3.50517114 3.51444796
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00004391 -0.00007022 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.11461226 3.50517114 3.51444796
|
||
18 0.00007022 0.00004391 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.12044202 3.51192919 3.50630088
|
||
20 0.00000000 0.00000000 0.18176662 3.26594472 3.28057690
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00003495 0.00005588 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.18176662 3.26594472 3.28057690
|
||
24 -0.00005588 -0.00003495 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.18682300 3.25456135 3.29423332
|
||
26 -1.91133773 3.05620264 0.00000000 0.00000000 0.00000000
|
||
27 -1.36677537 -0.85477622 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.58960949 -0.05237571 0.07352186
|
||
29 -0.85477622 1.36677537 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.85478041 1.36678207 0.00000000 0.00000000 0.00000000
|
||
32 -3.05620264 -1.91133773 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.58960949 -0.05237571 0.07352186
|
||
34 -1.36678207 -0.85478041 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.55531865 -0.11907947 0.16673281
|
||
36 0.00000000 0.00000000 -2.50324636 54.09766438 -54.21093034
|
||
37 0.00000000 0.00000000 0.49520474 -26.24275197 26.25664160
|
||
38 0.00000000 0.00000000 1.76751850 -31.82353270 32.02658291
|
||
39 0.00000000 0.00000000 0.60929762 -15.26653102 15.17815967
|
||
40 0.51671855 -0.82622583 0.00000000 0.00000000 0.00000000
|
||
41 0.82622583 0.51671855 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.98637905 0.07168721 0.09961557
|
||
43 -3.40949768 5.45173972 0.00000000 0.00000000 0.00000000
|
||
44 -5.45173972 -3.40949768 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.37328015 -0.26686151 -0.37157027
|
||
46 0.25274488 -0.40413557 0.00000000 0.00000000 0.00000000
|
||
47 0.40413557 0.25274488 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.48916748 0.05879315 0.07847476
|
||
49 0.00000000 0.00000000 0.11461239 3.50518215 -3.51443698
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00004392 -0.00007023 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.11461239 3.50518215 -3.51443698
|
||
53 0.00007023 0.00004392 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.12044216 3.51194017 -3.50628987
|
||
55 0.00000000 0.00000000 -0.18176683 3.26595500 -3.28056666
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00003495 0.00005589 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.18176683 3.26595500 -3.28056666
|
||
59 -0.00005589 -0.00003495 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.18682320 3.25457168 -3.29422312
|
||
61 1.91112616 -3.05586434 0.00000000 0.00000000 0.00000000
|
||
62 1.36662408 0.85468160 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.58959929 0.05237549 0.07352203
|
||
64 0.85468160 -1.36662408 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.85468579 -1.36663078 0.00000000 0.00000000 0.00000000
|
||
67 3.05586434 1.91112616 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.58959929 0.05237549 0.07352203
|
||
69 1.36663078 0.85468579 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.55529585 0.11907895 0.16673317
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49844257 -0.53134814 0.07109596 -0.02260877 -0.06719926
|
||
2 -0.01701135 -0.01215933 -0.23983994 -0.26929110 0.03106684
|
||
3 0.56896972 0.53837599 1.96874788 2.25625856 -0.22955432
|
||
4 -0.61282036 -0.62474209 -1.15898740 -1.40535856 0.23667391
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.01215516 0.01451846 -0.07878541 0.10581741 -0.57653955
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3 6.54285730 -6.62137070 2.27584358 0.00000000 0.00000000
|
||
4 2.67892242 -2.64237671 0.87270056 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.70140594 -0.65290934
|
||
6 0.00000000 0.00000000 0.00000000 0.65290934 0.70140594
|
||
7 -0.27413101 -0.26171437 0.90188633 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -4.66994531 4.34705598
|
||
9 0.00000000 0.00000000 0.00000000 -4.34705598 -4.66994531
|
||
10 1.95078472 1.86259245 -6.01708343 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.34492405 -0.32107532
|
||
12 0.00000000 0.00000000 0.00000000 0.32107532 0.34492405
|
||
13 -0.12554035 -0.11859983 0.44574447 0.00000000 0.00000000
|
||
14 0.39539398 -0.39234500 0.14463309 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00006043 -0.00005625
|
||
17 0.39539398 -0.39234500 0.14463309 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00005625 0.00006043
|
||
19 0.38599732 -0.40276078 0.14196566 0.00000000 0.00000000
|
||
20 -0.64378007 0.64661123 -0.22974371 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00004777 0.00004447
|
||
23 -0.64378007 0.64661123 -0.22974371 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00004447 -0.00004777
|
||
25 -0.63554329 0.65579996 -0.22725457 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.62021122 -2.43904459
|
||
27 0.00000000 0.00000000 0.00000000 1.09077390 1.17179408
|
||
28 -0.49748829 -0.47524990 1.50999265 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.17179408 -1.09077390
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.17178834 -1.09076856
|
||
32 0.00000000 0.00000000 0.00000000 2.43904459 2.62021122
|
||
33 -0.49748829 -0.47524990 1.50999265 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.09076856 1.17178834
|
||
35 -1.11093834 -1.06101134 3.37696448 0.00000000 0.00000000
|
||
36 -9.99258375 -10.02944190 -3.36633770 0.00000000 0.00000000
|
||
37 2.28104609 2.27137318 0.72159180 0.00000000 0.00000000
|
||
38 6.54333578 6.62091184 2.27580375 0.00000000 0.00000000
|
||
39 2.67911312 2.64218858 0.87268527 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.70149699 -0.65299409
|
||
41 0.00000000 0.00000000 0.00000000 0.65299409 0.70149699
|
||
42 0.27411458 -0.26173749 -0.90189155 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -4.67055038 4.34761922
|
||
44 0.00000000 0.00000000 -0.00000000 -4.34761922 -4.67055038
|
||
45 -1.95066631 1.86275527 6.01711655 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.34496885 -0.32111702
|
||
47 0.00000000 0.00000000 0.00000000 0.32111702 0.34496885
|
||
48 0.12553300 -0.11861054 -0.44574711 0.00000000 0.00000000
|
||
49 0.39542236 0.39231730 0.14463067 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00006042 0.00005624
|
||
52 0.39542236 0.39231730 0.14463067 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00005624 -0.00006042
|
||
54 0.38602645 0.40273374 0.14196315 0.00000000 0.00000000
|
||
55 -0.64382682 -0.64656612 -0.22973977 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00004777 -0.00004446
|
||
58 -0.64382682 -0.64656612 -0.22973977 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00004446 0.00004777
|
||
60 -0.63559072 -0.65575542 -0.22725055 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.62055058 -2.43936049
|
||
62 0.00000000 0.00000000 0.00000000 1.09091517 1.17194585
|
||
63 0.49745799 -0.47529133 -1.51000087 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.17194585 -1.09091518
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.17194011 -1.09090983
|
||
67 0.00000000 0.00000000 0.00000000 2.43936049 2.62055058
|
||
68 0.49745799 -0.47529133 -1.51000087 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.09090983 1.17194010
|
||
70 1.11087072 -1.06110386 -3.37698287 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 3.15002177 54.09925076 54.21289059
|
||
2 0.00000000 0.00000000 -0.64058498 -26.24286591 -26.25693194
|
||
3 0.00000000 0.00000000 -2.19032415 -31.82375707 -32.02701929
|
||
4 0.00000000 0.00000000 -0.78066195 -15.26710633 -15.17885227
|
||
5 0.47969903 -0.83363091 0.00000000 0.00000000 0.00000000
|
||
6 0.83363091 0.47969903 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.95885800 -0.07167794 0.09960100
|
||
8 -3.18834605 5.54077385 0.00000000 0.00000000 0.00000000
|
||
9 -5.54077385 -3.18834605 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.22868180 0.26684305 -0.37154125
|
||
11 0.23603630 -0.41018877 0.00000000 0.00000000 0.00000000
|
||
12 0.41018877 0.23603630 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.47896826 -0.05878570 0.07846233
|
||
14 0.00000000 0.00000000 -0.14033064 3.50507634 3.51435408
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00004057 0.00007051 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.14033064 3.50507634 3.51435408
|
||
18 -0.00007051 -0.00004057 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.14675623 3.51183736 3.50620401
|
||
20 0.00000000 0.00000000 0.22183723 3.26570284 3.28033832
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00003215 -0.00005587 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.22183723 3.26570284 3.28033832
|
||
24 0.00005587 0.00003215 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.22742037 3.25432023 3.29399235
|
||
26 1.78825520 -3.10766695 0.00000000 0.00000000 0.00000000
|
||
27 1.38979091 0.79973204 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.55382202 -0.05237337 0.07351867
|
||
29 0.79973204 -1.38979091 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.79973581 -1.38979746 0.00000000 0.00000000 0.00000000
|
||
32 3.10766695 1.78825520 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.55382202 -0.05237337 0.07351867
|
||
34 1.38979746 0.79973581 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.47539108 -0.11907379 0.16672469
|
||
36 0.00000000 0.00000000 -3.15001995 54.09942708 -54.21271465
|
||
37 0.00000000 0.00000000 0.64058427 -26.24295131 26.25684659
|
||
38 0.00000000 0.00000000 2.19032343 -31.82386124 32.02691580
|
||
39 0.00000000 0.00000000 0.78066126 -15.26715570 15.17880262
|
||
40 -0.47963725 0.83352355 0.00000000 0.00000000 0.00000000
|
||
41 -0.83352355 -0.47963725 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.95885156 0.07167762 0.09960123
|
||
43 3.18793464 -5.54005889 0.00000000 0.00000000 0.00000000
|
||
44 5.54005889 3.18793464 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.22863845 -0.26684185 -0.37154210
|
||
46 -0.23600591 0.41013597 0.00000000 0.00000000 0.00000000
|
||
47 -0.41013597 -0.23600591 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.47896509 0.05878545 0.07846252
|
||
49 0.00000000 0.00000000 0.14033063 3.50508777 -3.51434268
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00004058 0.00007052 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.14033063 3.50508777 -3.51434268
|
||
53 -0.00007052 -0.00004058 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.14675623 3.51184877 -3.50619259
|
||
55 0.00000000 0.00000000 -0.22183720 3.26571351 -3.28032770
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00003216 -0.00005588 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.22183720 3.26571351 -3.28032770
|
||
59 0.00005588 0.00003216 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.22742035 3.25433094 -3.29398177
|
||
61 -1.78802436 3.10726579 0.00000000 0.00000000 0.00000000
|
||
62 -1.38961151 -0.79962880 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.55381112 0.05237314 0.07351884
|
||
64 -0.79962880 1.38961151 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.79963257 1.38961806 0.00000000 0.00000000 0.00000000
|
||
67 -3.10726579 -1.78802436 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.55381112 0.05237314 0.07351884
|
||
69 -1.38961806 -0.79963257 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.47536671 0.11907325 0.16672507
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50253978
|
||
2 -0.49736579
|
||
3 0.21642799
|
||
4 0.26610092
|
||
5 0.46914111
|
||
6 0.47720682
|
||
7 0.47720682
|
||
8 0.47953266
|
||
9 0.47953266
|
||
10 0.50345844
|
||
11 1.12242732
|
||
12 1.12761262
|
||
13 1.80675317
|
||
14 1.82367062
|
||
15 1.82367062
|
||
16 1.82747380
|
||
17 1.82747380
|
||
18 1.86092903
|
||
19 2.06817066
|
||
20 2.06817066
|
||
21 2.06818335
|
||
22 2.06818335
|
||
23 2.06818357
|
||
24 2.06818357
|
||
25 2.06818890
|
||
26 2.06818890
|
||
27 2.06891998
|
||
28 2.06970131
|
||
29 3.05526532
|
||
30 3.05837611
|
||
31 4.41066650
|
||
32 4.42888866
|
||
33 4.42888866
|
||
34 4.43278940
|
||
35 4.43278940
|
||
36 4.46649030
|
||
37 6.05507607
|
||
38 6.05507607
|
||
39 6.05507646
|
||
40 6.05507646
|
||
41 6.05507759
|
||
42 6.05507759
|
||
43 6.05507775
|
||
44 6.05507775
|
||
45 6.05507950
|
||
46 6.05507950
|
||
47 6.05507966
|
||
48 6.05507966
|
||
49 6.05510549
|
||
50 6.05512204
|
||
51 8.12093697
|
||
52 8.12093697
|
||
53 8.12094086
|
||
54 8.12094086
|
||
55 8.12094110
|
||
56 8.12094110
|
||
57 8.12094111
|
||
58 8.12094111
|
||
59 8.12134303
|
||
60 8.12160036
|
||
61 9.63371216
|
||
62 9.63712419
|
||
63 9.69328698
|
||
64 9.69931195
|
||
65 9.69931195
|
||
66 9.70121134
|
||
67 9.70121134
|
||
68 9.72259977
|
||
69 22.38615947
|
||
70 22.44327754
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03448337
|
||
2 0.05869166
|
||
3 0.33737584
|
||
4 0.36783086
|
||
5 0.53597656
|
||
6 0.54349841
|
||
7 0.54349841
|
||
8 0.54591337
|
||
9 0.54591337
|
||
10 0.57218029
|
||
11 1.21830492
|
||
12 1.22204651
|
||
13 1.87614768
|
||
14 1.89262160
|
||
15 1.89262160
|
||
16 1.89632709
|
||
17 1.89632709
|
||
18 1.92890407
|
||
19 2.11297393
|
||
20 2.11297393
|
||
21 2.11298009
|
||
22 2.11298009
|
||
23 2.11298101
|
||
24 2.11298101
|
||
25 2.11298122
|
||
26 2.11298122
|
||
27 2.11375646
|
||
28 2.11449948
|
||
29 3.13096189
|
||
30 3.13407142
|
||
31 4.45922081
|
||
32 4.47713124
|
||
33 4.47713124
|
||
34 4.48096291
|
||
35 4.48096291
|
||
36 4.51411640
|
||
37 6.08678957
|
||
38 6.08678957
|
||
39 6.08678974
|
||
40 6.08678974
|
||
41 6.08679109
|
||
42 6.08679109
|
||
43 6.08679126
|
||
44 6.08679126
|
||
45 6.08679328
|
||
46 6.08679328
|
||
47 6.08679345
|
||
48 6.08679345
|
||
49 6.08681909
|
||
50 6.08683446
|
||
51 8.16509586
|
||
52 8.16509586
|
||
53 8.16509868
|
||
54 8.16509868
|
||
55 8.16509911
|
||
56 8.16509911
|
||
57 8.16509936
|
||
58 8.16509936
|
||
59 8.16550206
|
||
60 8.16575228
|
||
61 9.69430004
|
||
62 9.69765839
|
||
63 9.73783255
|
||
64 9.74238191
|
||
65 9.74238191
|
||
66 9.74425965
|
||
67 9.74425965
|
||
68 9.76684390
|
||
69 22.39816340
|
||
70 22.45530338
|
||
|
||
Total CPU time for UHF = 1.244 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.278 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 | 0.730377 | 19.874579 |
|
||
| 2 | 0.734132 | 19.976758 |
|
||
| 3 | 0.794437 | 21.617730 |
|
||
| 4 | 0.797879 | 21.711387 |
|
||
| 5 | 0.978109 | 26.615701 |
|
||
| 6 | 0.978109 | 26.615701 |
|
||
| 7 | 0.978301 | 26.620938 |
|
||
| 8 | 0.978301 | 26.620938 |
|
||
| 9 | 0.981755 | 26.714923 |
|
||
| 10 | 0.985344 | 26.812571 |
|
||
| 11 | 1.040225 | 28.305976 |
|
||
| 12 | 1.040225 | 28.305976 |
|
||
| 13 | 1.043858 | 28.404817 |
|
||
| 14 | 1.043858 | 28.404817 |
|
||
| 15 | 1.051498 | 28.612705 |
|
||
| 16 | 1.055160 | 28.712376 |
|
||
| 17 | 1.625233 | 44.224829 |
|
||
| 18 | 1.625533 | 44.233000 |
|
||
| 19 | 1.701784 | 46.307895 |
|
||
| 20 | 1.702086 | 46.316110 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.674804 0.938340| 0.012136 -0.681303| 0.964774 0.984380| -13.663095 0.267679|
|
||
| 2| -13.534012 1.597081| 0.007717 -0.809148| 0.964506 0.981272| -13.526569 0.803087|
|
||
| 3| 5.889306 9.180464| -0.140420 -1.041021| 0.994528 0.968614| 5.749654 8.172117|
|
||
| 4| 7.240975 10.009187| -0.138810 -0.916650| 0.994818 0.971112| 7.102884 9.119017|
|
||
| 5| 12.765980 14.584665| -0.275720 -0.571578| 0.991005 0.977977| 12.492740 14.025674|
|
||
| 6| 12.985459 14.789345| -0.280309 -0.562488| 0.990936 0.978921| 12.707691 14.238713|
|
||
| 7| 12.985459 14.789345| -0.280309 -0.562488| 0.990936 0.978921| 12.707691 14.238713|
|
||
| 8| 13.048748 14.855059| -0.282396 -0.565511| 0.990866 0.978785| 12.768932 14.301546|
|
||
| 9| 13.048748 14.855059| -0.282396 -0.565511| 0.990866 0.978785| 12.768932 14.301546|
|
||
| 10| 13.699802 15.569819| -0.305675 -0.626093| 0.990059 0.974464| 13.397166 14.959714|
|
||
| 11| 30.542803 33.151765| -0.504820 -0.345328| 0.809841 0.600444| 30.133979 32.944415|
|
||
| 12| 30.683902 33.253579| -0.528661 -0.412812| 0.819238 0.618894| 30.250803 32.998093|
|
||
| 13| 49.164258 51.052579| -0.828161 -1.001693| 0.938726 0.927343| 48.386842 50.123666|
|
||
| 14| 49.624605 51.500857| -0.844992 -1.037296| 0.948841 0.933125| 48.822842 50.532930|
|
||
| 15| 49.624605 51.500857| -0.844992 -1.037296| 0.948841 0.933125| 48.822842 50.532930|
|
||
| 16| 49.728095 51.601688| -0.849551 -1.043662| 0.948213 0.932499| 48.922540 50.628475|
|
||
| 17| 49.728095 51.601688| -0.849551 -1.043662| 0.948213 0.932499| 48.922540 50.628475|
|
||
| 18| 50.638458 52.488153| -0.852181 -1.193489| 0.709858 0.840737| 50.033531 51.484743|
|
||
| 19| 56.277790 57.496949| -0.573354 -0.663265| 0.939043 0.944645| 55.739386 56.870399|
|
||
| 20| 56.277790 57.496949| -0.573354 -0.663265| 0.939043 0.944645| 55.739386 56.870399|
|
||
| 21| 56.278136 57.497117| -0.554211 -0.660707| 0.955871 0.944822| 55.748382 56.872866|
|
||
| 22| 56.278136 57.497117| -0.554211 -0.660707| 0.955871 0.944822| 55.748382 56.872866|
|
||
| 23| 56.278142 57.497142| -0.554077 -0.654126| 0.955862 0.951109| 55.748520 56.874997|
|
||
| 24| 56.278142 57.497142| -0.554077 -0.654126| 0.955862 0.951109| 55.748520 56.874997|
|
||
| 25| 56.278287 57.497148| -0.569824 -0.653988| 0.939784 0.951100| 55.742775 56.875140|
|
||
| 26| 56.278287 57.497148| -0.569824 -0.653988| 0.939784 0.951100| 55.742775 56.875140|
|
||
| 27| 56.298180 57.518243| -0.579581 -0.663656| 0.930893 0.942005| 55.758652 56.893076|
|
||
| 28| 56.319441 57.538462| -0.572159 -0.659019| 0.935109 0.942374| 55.784410 56.917419|
|
||
| 29| 83.138004 85.197812| 0.422252 0.269989| 0.736700 0.725572| 83.449077 85.393709|
|
||
| 30| 83.222653 85.282427| 0.423391 0.263931| 0.738669 0.723915| 83.535399 85.473491|
|
||
| 31| 120.020349 121.341579| -0.671106 -0.704673| 0.842138 0.894365| 119.455185 120.711343|
|
||
| 32| 120.516199 121.828946| -0.720438 -0.761494| 0.705315 0.850102| 120.008064 121.181599|
|
||
| 33| 120.516199 121.828946| -0.720438 -0.761494| 0.705315 0.850102| 120.008064 121.181599|
|
||
| 34| 120.622343 121.933211| -0.752128 -0.780177| 0.629286 0.819239| 120.149040 121.294060|
|
||
| 35| 120.622343 121.933211| -0.752128 -0.780177| 0.629286 0.819239| 120.149040 121.294060|
|
||
| 36| 121.539392 122.835364| -0.686718 -0.687580| 0.797594 0.659994| 120.991669 122.381565|
|
||
| 37| 164.767012 165.629981| -0.758821 -0.797173| 0.959962 0.957942| 164.038574 164.866334|
|
||
| 38| 164.767012 165.629981| -0.758821 -0.797173| 0.959962 0.957942| 164.038574 164.866334|
|
||
| 39| 164.767023 165.629985| -0.758831 -0.797173| 0.959933 0.957942| 164.038596 164.866339|
|
||
| 40| 164.767023 165.629985| -0.758831 -0.797173| 0.959933 0.957942| 164.038596 164.866339|
|
||
| 41| 164.767054 165.630022| -0.759098 -0.797494| 0.960135 0.958013| 164.038218 164.866012|
|
||
| 42| 164.767054 165.630022| -0.759098 -0.797494| 0.960135 0.958013| 164.038218 164.866012|
|
||
| 43| 164.767058 165.630027| -0.759098 -0.797493| 0.960135 0.958013| 164.038222 164.866017|
|
||
| 44| 164.767058 165.630027| -0.759098 -0.797493| 0.960135 0.958013| 164.038222 164.866017|
|
||
| 45| 164.767106 165.630082| -0.759340 -0.797751| 0.960152 0.958033| 164.038024 164.865810|
|
||
| 46| 164.767106 165.630082| -0.759340 -0.797751| 0.960152 0.958033| 164.038024 164.865810|
|
||
| 47| 164.767110 165.630086| -0.759339 -0.797750| 0.960152 0.958033| 164.038029 164.865815|
|
||
| 48| 164.767110 165.630086| -0.759339 -0.797750| 0.960152 0.958033| 164.038029 164.865815|
|
||
| 49| 164.767813 165.630784| -0.758478 -0.796961| 0.959384 0.957800| 164.040141 164.867455|
|
||
| 50| 164.768263 165.631202| -0.758630 -0.797006| 0.959899 0.957827| 164.040055 164.867808|
|
||
| 51| 220.981951 222.183575| -2.218942 -2.312214| 0.867642 0.860717| 219.056703 220.193414|
|
||
| 52| 220.981951 222.183575| -2.218942 -2.312214| 0.867642 0.860717| 219.056703 220.193414|
|
||
| 53| 220.982057 222.183652| -2.225539 -2.312156| 0.868067 0.860715| 219.050139 220.193544|
|
||
| 54| 220.982057 222.183652| -2.225539 -2.312156| 0.868067 0.860715| 219.050139 220.193544|
|
||
| 55| 220.982063 222.183664| -2.218896 -2.319513| 0.867643 0.861620| 219.056854 220.185124|
|
||
| 56| 220.982063 222.183664| -2.218896 -2.319513| 0.867643 0.861620| 219.056854 220.185124|
|
||
| 57| 220.982063 222.183671| -2.225536 -2.319511| 0.868067 0.861620| 219.050149 220.185133|
|
||
| 58| 220.982063 222.183671| -2.225536 -2.319511| 0.868067 0.861620| 219.050149 220.185133|
|
||
| 59| 220.993000 222.194629| -2.216571 -2.308834| 0.866621 0.858168| 219.072073 220.213261|
|
||
| 60| 221.000003 222.201438| -2.217659 -2.310130| 0.866857 0.858768| 219.077610 220.217571|
|
||
| 61| 262.146660 263.795341| -2.689134 -2.760443| 0.894012 0.892613| 259.742542 261.331334|
|
||
| 62| 262.239506 263.886726| -2.696600 -2.791542| 0.893360 0.891017| 259.830472 261.399414|
|
||
| 63| 263.767774 264.979921| -1.756411 -1.895874| 0.926740 0.920991| 262.140038 263.233837|
|
||
| 64| 263.931722 265.103715| -1.700516 -1.768341| 0.928801 0.925611| 262.352281 263.466919|
|
||
| 65| 263.931722 265.103715| -1.700516 -1.768341| 0.928801 0.925611| 262.352281 263.466919|
|
||
| 66| 263.983407 265.154811| -1.704122 -1.772061| 0.928531 0.925328| 262.401076 263.515073|
|
||
| 67| 263.983407 265.154811| -1.704122 -1.772061| 0.928531 0.925328| 262.401076 263.515073|
|
||
| 68| 264.565416 265.769360| -1.818191 -1.936290| 0.921592 0.916833| 262.889786 263.994106|
|
||
| 69| 609.158427 609.485070| -0.950001 -0.953822| 0.966457 0.966197| 608.240292 608.563491|
|
||
| 70| 610.712689 611.039928| -1.009357 -1.013665| 0.962136 0.961830| 609.741550 610.064954|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.267679 eV
|
||
UG0W0 HOMO-LUMO gap : 0.267679 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028137 au
|
||
RPA@UG0W0 correlation energy: -0.028271 au
|
||
GM@UG0W0 total energy : -1.053991 au
|
||
GM@UG0W0 correlation energy: -0.054126 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.024237 | 0.659509 |
|
||
| 2 | 0.024280 | 0.660699 |
|
||
| 3 | 0.380542 | 10.355084 |
|
||
| 4 | 0.380818 | 10.362578 |
|
||
| 5 | 0.453847 | 12.349793 |
|
||
| 6 | 0.453937 | 12.352264 |
|
||
| 7 | 0.587088 | 15.975475 |
|
||
| 8 | 0.587620 | 15.989954 |
|
||
| 9 | 0.598622 | 16.289337 |
|
||
| 10 | 0.598622 | 16.289337 |
|
||
| 11 | 0.598660 | 16.290356 |
|
||
| 12 | 0.598660 | 16.290356 |
|
||
| 13 | 0.708429 | 19.277324 |
|
||
| 14 | 0.709457 | 19.305319 |
|
||
| 15 | 0.888584 | 24.179605 |
|
||
| 16 | 0.888921 | 24.188782 |
|
||
| 17 | 0.894306 | 24.335313 |
|
||
| 18 | 0.894306 | 24.335313 |
|
||
| 19 | 0.894351 | 24.336521 |
|
||
| 20 | 0.894351 | 24.336521 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.659509 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.641014
|
||
1A -> 4B = 0.261734
|
||
2A -> 1B = 0.643673
|
||
2A -> 3B = -0.311619
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.660699 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.632599
|
||
1A -> 3B = 0.307357
|
||
2A -> 2B = 0.652509
|
||
2A -> 4B = -0.265168
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.355084 eV f = 0.0000 <S**2> = 0.3007
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.608707
|
||
1A -> 4B = -0.139195
|
||
2A -> 1B = 0.756065
|
||
2A -> 3B = 0.183893
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.362578 eV f = 0.0000 <S**2> = 0.2910
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.763606
|
||
1A -> 3B = -0.165606
|
||
2A -> 2B = -0.606914
|
||
2A -> 4B = 0.127185
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.349793 eV f = 0.0000 <S**2> = 0.9302
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.118277
|
||
1A -> 3B = -0.659712
|
||
2A -> 2B = 0.450014
|
||
2A -> 4B = 0.565593
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.352264 eV f = 0.0000 <S**2> = 0.9119
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.464273
|
||
1A -> 4B = -0.544555
|
||
2A -> 1B = 0.107415
|
||
2A -> 3B = 0.669544
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.975475 eV f = 0.0000 <S**2> = 0.9505
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.376752
|
||
1A -> 10B = 0.572644
|
||
2A -> 3B = 0.315651
|
||
2A -> 5B = 0.649995
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.989954 eV f = 0.0000 <S**2> = 0.9474
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.327487
|
||
1A -> 5B = 0.636497
|
||
2A -> 4B = 0.372212
|
||
2A -> 10B = 0.583550
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.289337 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.678226
|
||
1A -> 9B = 0.155095
|
||
2A -> 6B = -0.476927
|
||
2A -> 7B = -0.532039
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.289337 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.155095
|
||
1A -> 9B = -0.678226
|
||
2A -> 6B = 0.532039
|
||
2A -> 7B = -0.476927
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290356 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.267923
|
||
1A -> 7B = -0.647445
|
||
2A -> 8B = 0.705069
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290356 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.647445
|
||
1A -> 7B = -0.267923
|
||
2A -> 9B = -0.705069
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.277324 eV f = 0.0000 <S**2> = 0.8487
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.565230
|
||
1A -> 5B = -0.352520
|
||
2A -> 4B = 0.658616
|
||
2A -> 10B = -0.346327
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.305319 eV f = 0.0000 <S**2> = 0.8493
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.672861
|
||
1A -> 10B = 0.336175
|
||
2A -> 3B = -0.551904
|
||
2A -> 5B = 0.356382
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.179605 eV f = 0.0000 <S**2> = 0.9985
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.673791
|
||
2A -> 10B = -0.725489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.188782 eV f = 0.0000 <S**2> = 0.9982
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.738602
|
||
2A -> 5B = -0.659232
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.335313 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.633171
|
||
1A -> 7B = 0.324714
|
||
2A -> 8B = 0.583444
|
||
2A -> 9B = 0.391421
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.335313 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.324714
|
||
1A -> 7B = -0.633171
|
||
2A -> 8B = -0.391421
|
||
2A -> 9B = 0.583444
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.336521 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.411930
|
||
1A -> 9B = -0.586098
|
||
2A -> 6B = -0.693724
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.336521 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.586098
|
||
1A -> 9B = 0.411930
|
||
2A -> 7B = -0.693724
|
||
|
||
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 = -0.9998658789
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.488 seconds
|
||
|
||
Total CPU time for QuAcK = 17.686 seconds
|
||
|