2691 lines
196 KiB
Plaintext
2691 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.579582 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 3.4959933321
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------------------
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Nuclear repulsion energy = 0.2860417355
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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
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
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
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.108 seconds
|
||
|
||
|
||
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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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9685923357 | -0.6638325454 | 1.000000 |
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||
| 2 | -0.9826511752 | -0.6513357116 | 0.024361 |
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||
| 3 | -0.9843356803 | -0.6462488033 | 0.008957 |
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||
| 4 | -0.9845580885 | -0.6443246851 | 0.003371 |
|
||
| 5 | -0.9845904601 | -0.6436058990 | 0.001302 |
|
||
| 6 | -0.9845956302 | -0.6433373806 | 0.000517 |
|
||
| 7 | -0.9845965259 | -0.6432368184 | 0.000211 |
|
||
| 8 | -0.9845966914 | -0.6431990511 | 0.000088 |
|
||
| 9 | -0.9845967235 | -0.6431848301 | 0.000038 |
|
||
| 10 | -0.9845967298 | -0.6431794626 | 0.000016 |
|
||
| 11 | -0.9845967312 | -0.6431774326 | 0.000007 |
|
||
| 12 | -0.9845967314 | -0.6431766634 | 0.000003 |
|
||
| 13 | -0.9845967315 | -0.6431763715 | 0.000001 |
|
||
| 14 | -0.9845967315 | -0.6431762606 | 0.000001 |
|
||
| 15 | -0.9845967315 | -0.6431762184 | 0.000000 |
|
||
| 16 | -0.9845967315 | -0.6431762023 | 0.000000 |
|
||
| 17 | -0.9845967315 | -0.6431761962 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.5366823285 au
|
||
One-electron a energy: -1.5366823285 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0585013565 au
|
||
Kinetic a energy: 1.0585013565 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.5951836849 au
|
||
Potential a energy: -2.5951836849 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2660438615 au
|
||
Two-electron aa energy: 0.2660438615 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9092200577 au
|
||
Hartree aa energy: 0.9092200577 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6431761962 au
|
||
Exchange a energy: -0.6431761962 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2706384670 au
|
||
Nuclear repulsion: 0.2860417355 au
|
||
UHF energy: -0.9845967315 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -11.760018 eV
|
||
UHF LUMO a energy: 6.368575 eV
|
||
UHF HOMOa-LUMOa gap: 18.128593 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.302476 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 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69455668 0.76210901 0.09351098 0.02355963 0.00000000
|
||
2 0.00488180 -0.00122925 0.17336559 0.19188892 0.00000000
|
||
3 0.01318707 0.01129709 -1.85196486 -1.86889300 0.00000000
|
||
4 0.05330875 0.07129753 1.22697695 2.06343391 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.46683194
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.11241267
|
||
7 0.00311069 -0.00011026 -0.07724529 0.06515749 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.68064047
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.40469657
|
||
10 -0.01570027 -0.00543718 0.27443929 -0.24365344 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.93170865
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.22435452
|
||
13 -0.00292859 -0.00854344 -0.14208642 0.10168580 0.00000000
|
||
14 -0.00054311 0.00052095 0.01751019 0.01502884 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00032456
|
||
17 -0.00054311 0.00052095 0.01751019 0.01502884 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007815
|
||
19 -0.00046350 0.00040707 0.01421178 0.01642213 0.00000000
|
||
20 0.00001947 0.00101671 0.19032019 0.19396794 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00110467
|
||
23 0.00001947 0.00101671 0.19032019 0.19396794 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00026600
|
||
25 -0.00267662 -0.00022607 0.21424423 0.18713076 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.68167040
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07340813
|
||
28 0.00257296 0.00048264 -0.05063422 0.04480620 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.30485227
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.30166725
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.16414556
|
||
33 0.00257296 0.00048264 -0.05063422 0.04480620 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.07264118
|
||
35 0.00510514 0.00084745 -0.10750604 0.09563277 0.00000000
|
||
36 -0.69455610 -0.76210933 0.09351071 -0.02355975 0.00000000
|
||
37 0.00488182 0.00122924 0.17336516 -0.19188933 0.00000000
|
||
38 0.01318718 -0.01129682 -1.85196066 1.86889740 0.00000000
|
||
39 0.05330846 -0.07129784 1.22697223 -2.06343677 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.46683197
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.11241268
|
||
42 -0.00311070 -0.00011034 0.07724542 0.06515735 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.68064056
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.40469659
|
||
45 0.01570029 -0.00543693 -0.27443978 -0.24365295 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.93170871
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.22435454
|
||
48 0.00292850 -0.00854367 0.14208660 0.10168554 0.00000000
|
||
49 -0.00054311 -0.00052095 0.01751016 -0.01502889 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032456
|
||
52 -0.00054311 -0.00052095 0.01751016 -0.01502889 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007815
|
||
54 -0.00046350 -0.00040707 0.01421175 -0.01642216 0.00000000
|
||
55 0.00001947 -0.00101673 0.19031975 -0.19396839 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110467
|
||
58 0.00001947 -0.00101673 0.19031975 -0.19396839 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026600
|
||
60 -0.00267662 0.00022605 0.21424381 -0.18713128 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.68167044
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.07340813
|
||
63 -0.00257296 0.00048259 0.05063431 0.04480611 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.30485229
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.30166726
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.16414557
|
||
68 -0.00257296 0.00048259 0.05063431 0.04480611 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.07264118
|
||
70 -0.00510515 0.00084735 0.10750623 0.09563258 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.03656255 0.00000000 0.00000000 -0.40790947
|
||
2 0.00000000 0.03980769 0.00000000 0.00000000 -0.04564915
|
||
3 0.00000000 -0.55368050 0.00000000 0.00000000 0.52770364
|
||
4 0.00000000 0.27495676 0.00000000 0.00000000 -0.97440603
|
||
5 0.11241267 0.00000000 0.53802794 0.05001028 0.00000000
|
||
6 -0.46683194 0.00000000 -0.05001028 0.53802794 0.00000000
|
||
7 0.00000000 0.43471473 0.00000000 0.00000000 -0.70512339
|
||
8 -0.40469657 0.00000000 -1.94624543 -0.18090563 0.00000000
|
||
9 1.68064047 0.00000000 0.18090563 -1.94624543 0.00000000
|
||
10 0.00000000 -1.55450673 0.00000000 0.00000000 2.58766536
|
||
11 0.22435452 0.00000000 1.17519373 0.10923554 0.00000000
|
||
12 -0.93170865 0.00000000 -0.10923554 1.17519373 0.00000000
|
||
13 0.00000000 0.90270157 0.00000000 0.00000000 -1.89604515
|
||
14 0.00000000 0.00359884 0.00000000 0.00000000 -0.00814077
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00007815 0.00000000 0.00119615 0.00011118 0.00000000
|
||
17 0.00000000 0.00359884 0.00000000 0.00000000 -0.00814077
|
||
18 -0.00032456 0.00000000 -0.00011118 0.00119615 0.00000000
|
||
19 0.00000000 0.00878981 0.00000000 0.00000000 -0.00418762
|
||
20 0.00000000 0.06227555 0.00000000 0.00000000 -0.06094831
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00026600 0.00000000 -0.00902934 -0.00083929 0.00000000
|
||
23 0.00000000 0.06227555 0.00000000 0.00000000 -0.06094831
|
||
24 -0.00110467 0.00000000 0.00083929 -0.00902934 0.00000000
|
||
25 0.00000000 0.01233691 0.00000000 0.00000000 -0.09750186
|
||
26 0.16414556 0.00000000 0.77841547 0.07235457 0.00000000
|
||
27 -0.30485227 0.00000000 -0.03235795 0.34811798 0.00000000
|
||
28 0.00000000 0.28030584 0.00000000 0.00000000 -0.44968531
|
||
29 0.07340813 0.00000000 0.34811798 0.03235795 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07264118 0.00000000 0.35151349 0.03267356 0.00000000
|
||
32 -0.68167040 0.00000000 -0.07235457 0.77841547 0.00000000
|
||
33 0.00000000 0.28030584 0.00000000 0.00000000 -0.44968531
|
||
34 -0.30166725 0.00000000 -0.03267356 0.35151349 0.00000000
|
||
35 0.00000000 0.62030242 0.00000000 0.00000000 -1.02527152
|
||
36 0.00000000 -0.03656242 0.00000000 0.00000000 0.40790926
|
||
37 0.00000000 0.03980764 0.00000000 0.00000000 0.04564902
|
||
38 0.00000000 -0.55368023 0.00000000 0.00000000 -0.52770295
|
||
39 0.00000000 0.27495661 0.00000000 0.00000000 0.97440593
|
||
40 0.11241268 0.00000000 -0.53802790 -0.05001028 0.00000000
|
||
41 -0.46683197 0.00000000 0.05001028 -0.53802790 0.00000000
|
||
42 0.00000000 -0.43471471 0.00000000 0.00000000 -0.70512340
|
||
43 -0.40469659 0.00000000 1.94624529 0.18090562 0.00000000
|
||
44 1.68064056 0.00000000 -0.18090562 1.94624529 0.00000000
|
||
45 0.00000000 1.55450665 0.00000000 0.00000000 2.58766537
|
||
46 0.22435454 0.00000000 -1.17519366 -0.10923553 0.00000000
|
||
47 -0.93170871 0.00000000 0.10923553 -1.17519366 0.00000000
|
||
48 0.00000000 -0.90270155 0.00000000 0.00000000 -1.89604514
|
||
49 0.00000000 0.00359884 0.00000000 0.00000000 0.00814077
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00007815 0.00000000 0.00119615 0.00011118 0.00000000
|
||
52 0.00000000 0.00359884 0.00000000 0.00000000 0.00814077
|
||
53 0.00032456 0.00000000 -0.00011118 0.00119615 0.00000000
|
||
54 0.00000000 0.00878981 0.00000000 0.00000000 0.00418761
|
||
55 0.00000000 0.06227552 0.00000000 0.00000000 0.06094822
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00026600 0.00000000 -0.00902935 -0.00083929 0.00000000
|
||
58 0.00000000 0.06227552 0.00000000 0.00000000 0.06094822
|
||
59 0.00110467 0.00000000 0.00083929 -0.00902935 0.00000000
|
||
60 0.00000000 0.01233688 0.00000000 0.00000000 0.09750176
|
||
61 0.16414557 0.00000000 -0.77841542 -0.07235456 0.00000000
|
||
62 -0.30485229 0.00000000 0.03235794 -0.34811796 0.00000000
|
||
63 0.00000000 -0.28030583 0.00000000 0.00000000 -0.44968531
|
||
64 0.07340813 0.00000000 -0.34811796 -0.03235794 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.07264118 0.00000000 -0.35151347 -0.03267356 0.00000000
|
||
67 -0.68167044 0.00000000 0.07235456 -0.77841542 0.00000000
|
||
68 0.00000000 -0.28030583 0.00000000 0.00000000 -0.44968531
|
||
69 -0.30166726 0.00000000 0.03267356 -0.35151347 0.00000000
|
||
70 0.00000000 -0.62030239 0.00000000 0.00000000 -1.02527153
|
||
11 12 13 14 15
|
||
1 -2.07625287 1.94318894 0.07163580 0.00000000 0.00000000
|
||
2 -0.91043310 1.13240777 0.06126455 0.00000000 0.00000000
|
||
3 4.70447901 -5.34344201 -0.43182735 0.00000000 0.00000000
|
||
4 -0.37204842 0.64780719 0.09211583 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.54124260 -0.34911296
|
||
6 0.00000000 0.00000000 0.00000000 0.34911296 1.54124260
|
||
7 -0.00136878 -0.22272544 -1.35227462 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.83055247 1.32070151
|
||
9 0.00000000 0.00000000 0.00000000 -1.32070151 -5.83055247
|
||
10 0.01886873 0.85786522 5.08379053 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.06029607 -0.24017186
|
||
12 0.00000000 0.00000000 0.00000000 0.24017186 1.06029607
|
||
13 -0.11063562 -0.72751585 -1.00975730 0.00000000 0.00000000
|
||
14 -0.04543954 0.03797466 0.02496622 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.02558194 -0.00579467
|
||
17 -0.04543954 0.03797466 0.02496622 0.00000000 0.00000000
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16 -0.84514914 -0.10269664 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.00426495 0.74664393 0.02191173
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18 -0.10269664 0.84514914 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.00203490 0.35623921 0.01091318
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21 0.00000000 0.00000000 0.41134961 -0.00234969 0.43239476
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22 0.37660905 0.04576291 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.00203490 -0.35623921 -0.01091318
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24 0.04576291 -0.37660905 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.04066195 0.00494096 0.00000000 0.00000000 0.00000000
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27 0.00220966 -0.01818458 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -0.00006723 -0.01176913 0.00040401
|
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29 0.01818458 0.00220966 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 -0.01358983 0.00007763 0.01600750
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31 -0.05204583 -0.00632425 0.00000000 0.00000000 0.00000000
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32 0.00494096 -0.04066195 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00006723 0.01176913 -0.00040401
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34 -0.00632425 0.05204583 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.01264150 0.00153611 0.00000000 0.00000000 0.00000000
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41 0.00153611 -0.01264150 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 -0.01215990 -0.00147759 0.00000000 0.00000000 0.00000000
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44 -0.00147759 0.01215990 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 -0.02756520 -0.00334953 0.00000000 0.00000000 0.00000000
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47 -0.00334953 0.02756520 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.00426496 -0.74664524 0.02191169
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50 0.00000000 0.00000000 -0.86215166 0.00492475 0.86817052
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51 0.84514940 0.10269668 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00426496 0.74664524 -0.02191169
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53 0.10269668 -0.84514940 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.00203490 0.35623987 -0.01091316
|
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56 0.00000000 0.00000000 0.41135037 -0.00234970 -0.43239405
|
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57 -0.37660921 -0.04576293 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.00203490 -0.35623987 0.01091316
|
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59 -0.04576293 0.37660921 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.04066203 0.00494097 0.00000000 0.00000000 0.00000000
|
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62 0.00220967 -0.01818461 0.00000000 0.00000000 0.00000000
|
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63 0.00000000 0.00000000 0.00006723 0.01176910 0.00040401
|
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64 0.01818461 0.00220967 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.01358979 -0.00007763 0.01600752
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66 -0.05204573 -0.00632424 0.00000000 0.00000000 0.00000000
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67 0.00494097 -0.04066203 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -0.00006723 -0.01176910 -0.00040401
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69 -0.00632424 0.05204573 0.00000000 0.00000000 0.00000000
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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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1 0.00000000 -0.16169397 0.00000000 0.00000000 -2.42072748
|
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2 0.00000000 0.00326559 0.00000000 0.00000000 0.26616038
|
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3 0.00000000 0.06207936 0.00000000 0.00000000 2.53323645
|
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4 0.00000000 0.01911062 0.00000000 0.00000000 0.63296366
|
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5 0.00000000 0.00000000 0.07541788 0.06269517 0.00000000
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6 0.00000000 0.00000000 0.06269517 -0.07541788 0.00000000
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7 0.00000000 -0.33162673 0.00000000 0.00000000 0.00875292
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8 0.00000000 0.00000000 -0.28303188 -0.23528548 0.00000000
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9 0.00000000 0.00000000 -0.23528548 0.28303188 0.00000000
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10 0.00000000 1.25562403 0.00000000 0.00000000 -0.79179098
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11 0.00000000 0.00000000 0.10938781 0.09093451 0.00000000
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12 0.00000000 0.00000000 0.09093451 -0.10938781 0.00000000
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13 0.00000000 -0.17025212 0.00000000 0.00000000 0.73952334
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14 0.75185902 -0.40568346 0.00000000 0.00000000 0.51340116
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15 -0.02530149 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.68352853 -0.56821988 0.00000000
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17 -0.75185902 -0.40568346 0.00000000 0.00000000 0.51340116
|
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18 0.00000000 0.00000000 -0.56821988 0.68352853 0.00000000
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19 0.00000000 0.89565257 0.00000000 0.00000000 -0.84949388
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20 -0.37446485 0.24757092 0.00000000 0.00000000 -0.66732921
|
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21 0.01260146 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.39975788 0.33232026 0.00000000
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23 0.37446485 0.24757092 0.00000000 0.00000000 -0.66732921
|
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24 0.00000000 0.00000000 0.33232026 -0.39975788 0.00000000
|
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25 0.00000000 -0.37478535 0.00000000 0.00000000 0.57197824
|
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26 0.00000000 0.00000000 0.06739263 0.05602375 0.00000000
|
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27 0.00000000 0.00000000 0.02505458 -0.03013890 0.00000000
|
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28 -0.01386290 -0.26099619 0.00000000 0.00000000 0.02776968
|
||
29 0.00000000 0.00000000 0.03013890 0.02505458 0.00000000
|
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30 0.00046651 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.13028196 0.10830389 0.00000000
|
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32 0.00000000 0.00000000 0.05602375 -0.06739263 0.00000000
|
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33 0.01386290 -0.26099619 0.00000000 0.00000000 0.02776968
|
||
34 0.00000000 0.00000000 0.10830389 -0.13028196 0.00000000
|
||
35 0.00000000 -0.54741423 0.00000000 0.00000000 0.61531870
|
||
36 0.00000000 -0.16169372 0.00000000 0.00000000 2.42072818
|
||
37 0.00000000 0.00326555 0.00000000 0.00000000 -0.26616053
|
||
38 0.00000000 0.06207908 0.00000000 0.00000000 -2.53323692
|
||
39 0.00000000 0.01911055 0.00000000 0.00000000 -0.63296384
|
||
40 0.00000000 0.00000000 -0.07541791 -0.06269519 0.00000000
|
||
41 0.00000000 0.00000000 -0.06269519 0.07541791 0.00000000
|
||
42 0.00000000 0.33162674 0.00000000 0.00000000 0.00875296
|
||
43 0.00000000 0.00000000 0.28303198 0.23528557 0.00000000
|
||
44 0.00000000 0.00000000 0.23528557 -0.28303198 0.00000000
|
||
45 0.00000000 -1.25562416 0.00000000 0.00000000 -0.79179122
|
||
46 0.00000000 0.00000000 -0.10938783 -0.09093452 0.00000000
|
||
47 0.00000000 0.00000000 -0.09093452 0.10938783 0.00000000
|
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48 0.00000000 0.17025222 0.00000000 0.00000000 0.73952335
|
||
49 -0.75185772 -0.40568351 0.00000000 0.00000000 -0.51340114
|
||
50 0.02530144 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.68352834 -0.56821972 0.00000000
|
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52 0.75185772 -0.40568351 0.00000000 0.00000000 -0.51340114
|
||
53 0.00000000 0.00000000 -0.56821972 0.68352834 0.00000000
|
||
54 0.00000000 0.89565267 0.00000000 0.00000000 0.84949375
|
||
55 0.37446423 0.24757100 0.00000000 0.00000000 0.66732923
|
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56 -0.01260143 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.39975780 0.33232019 0.00000000
|
||
58 -0.37446423 0.24757100 0.00000000 0.00000000 0.66732923
|
||
59 0.00000000 0.00000000 0.33232019 -0.39975780 0.00000000
|
||
60 0.00000000 -0.37478543 0.00000000 0.00000000 -0.57197815
|
||
61 0.00000000 0.00000000 -0.06739268 -0.05602379 0.00000000
|
||
62 0.00000000 0.00000000 -0.02505460 0.03013892 0.00000000
|
||
63 -0.01386292 0.26099619 0.00000000 0.00000000 0.02776973
|
||
64 0.00000000 0.00000000 -0.03013892 -0.02505460 0.00000000
|
||
65 0.00046651 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.13028200 -0.10830392 0.00000000
|
||
67 0.00000000 0.00000000 -0.05602379 0.06739268 0.00000000
|
||
68 0.01386292 0.26099619 0.00000000 0.00000000 0.02776973
|
||
69 0.00000000 0.00000000 -0.10830392 0.13028200 0.00000000
|
||
70 0.00000000 0.54741435 0.00000000 0.00000000 0.61531885
|
||
61 62 63 64 65
|
||
1 10.48129351 7.31996644 0.00000000 0.00000000 0.00000000
|
||
2 -2.35999925 -1.51579484 0.00000000 0.00000000 0.00000000
|
||
3 -6.89781056 -5.02206109 0.00000000 -0.00000000 0.00000000
|
||
4 -2.81075052 -1.74629536 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.85487594 -0.35683037 -1.05101161
|
||
6 0.00000000 0.00000000 -0.35683037 0.85487594 -0.13228356
|
||
7 0.03672982 0.84804824 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 5.77998354 2.41260001 6.67182282
|
||
9 0.00000000 0.00000000 2.41260001 -5.77998354 0.83973616
|
||
10 -0.14153712 -5.03117585 0.00000000 -0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.40596910 -0.16945395 -0.53838002
|
||
12 0.00000000 0.00000000 -0.16945395 0.40596910 -0.06776217
|
||
13 0.02166598 0.43675276 0.00000000 0.00000000 0.00000000
|
||
14 -0.44120044 -0.32363717 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00842217 0.00351547 -0.00103965
|
||
17 -0.44120044 -0.32363717 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00351547 -0.00842217 -0.00013085
|
||
19 -0.37032378 -0.32287114 0.00000000 0.00000000 0.00000000
|
||
20 0.70524835 0.51613142 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00468427 -0.00195524 -0.00416067
|
||
23 0.70524835 0.51613142 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00195524 0.00468427 -0.00052368
|
||
25 0.64630118 0.46186428 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.24546946 -1.35467854 -3.71790034
|
||
27 0.00000000 0.00000000 -0.60583066 1.45141807 -0.20927198
|
||
28 0.06575797 1.24487382 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.45141807 -0.60583066 -1.66269558
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.47519258 -0.61575428 -1.63758070
|
||
32 0.00000000 0.00000000 -1.35467854 3.24546946 -0.46794638
|
||
33 0.06575797 1.24487382 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.61575428 1.47519258 -0.20611095
|
||
35 0.03948983 2.71298527 0.00000000 0.00000000 0.00000000
|
||
36 10.48130691 -7.31994982 0.00000000 -0.00000000 0.00000000
|
||
37 -2.36000205 1.51579111 0.00000000 0.00000000 0.00000000
|
||
38 -6.89781962 5.02205017 0.00000000 0.00000000 0.00000000
|
||
39 -2.81075379 1.74629089 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.85487826 -0.35683134 1.05100948
|
||
41 0.00000000 0.00000000 -0.35683134 0.85487826 0.13228329
|
||
42 -0.03673077 0.84804849 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 5.77999820 2.41260613 -6.67180830
|
||
44 0.00000000 0.00000000 2.41260613 -5.77999820 -0.83973433
|
||
45 0.14154316 -5.03117748 0.00000000 -0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.40597028 -0.16945444 0.53837900
|
||
47 0.00000000 0.00000000 -0.16945444 0.40597028 0.06776204
|
||
48 -0.02166658 0.43675287 0.00000000 0.00000000 0.00000000
|
||
49 -0.44120098 0.32363647 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00842216 -0.00351546 -0.00103967
|
||
52 -0.44120098 0.32363647 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00351546 0.00842216 -0.00013086
|
||
54 -0.37032454 0.32287054 0.00000000 0.00000000 0.00000000
|
||
55 0.70524921 -0.51613030 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00468428 0.00195525 -0.00416066
|
||
58 0.70524921 -0.51613030 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00195525 -0.00468428 -0.00052367
|
||
60 0.64630220 -0.46186327 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.24547763 -1.35468195 3.71789218
|
||
62 0.00000000 0.00000000 -0.60583218 1.45142172 0.20927153
|
||
63 -0.06575943 1.24487417 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.45142172 -0.60583218 1.66269193
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.47519618 -0.61575579 1.63757699
|
||
67 0.00000000 -0.00000000 -1.35468195 3.24547763 0.46794536
|
||
68 -0.06575943 1.24487417 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.61575579 1.47519618 0.20611048
|
||
70 -0.03949318 2.71298626 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.48304478 -6.20206299 54.32384491 55.51643205
|
||
2 0.00000000 -0.23529626 1.33188914 -26.35655973 -26.76427103
|
||
3 0.00000000 -0.38723191 3.93497043 -31.88010550 -33.06484913
|
||
4 0.00000000 -0.11237717 1.74577002 -15.37064034 -15.43397325
|
||
5 -0.13228356 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.05101161 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.03781478 1.32493824 0.01408534 -0.32252019
|
||
8 0.83973616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.67182282 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.66342670 -6.60647658 0.04221618 1.09572822
|
||
11 -0.06776217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.53838002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.50867130 0.46116296 0.03438786 -0.17552790
|
||
14 0.00000000 0.02683428 0.19876345 3.52399640 3.57007808
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00013085 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.02683428 0.19876345 3.52399640 3.57007808
|
||
18 0.00103965 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.05004881 0.60940689 3.53839320 3.51596064
|
||
20 0.00000000 0.03393417 -0.25345004 3.28549133 3.38676703
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00052368 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.03393417 -0.25345004 3.28549133 3.38676703
|
||
24 0.00416067 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.08303651 -0.76740240 3.21323228 3.52619847
|
||
26 -0.46794638 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.66269558 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.62761678 1.70447774 0.02275777 -0.28624269
|
||
29 -0.20927198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.20611095 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.71790034 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.62761678 1.70447774 0.02275777 -0.28624269
|
||
34 1.63758070 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.76881054 3.30699423 -0.08754753 -0.42468476
|
||
36 0.00000000 0.48303215 6.20206061 54.32385457 -55.51642260
|
||
37 0.00000000 -0.23529353 -1.33188884 -26.35656439 26.76426644
|
||
38 0.00000000 -0.38722383 -3.93496901 -31.88011126 33.06484358
|
||
39 0.00000000 -0.11237370 -1.74576935 -15.37064303 15.43397058
|
||
40 0.13228329 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.05100948 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.03781689 1.32493647 -0.01408529 -0.32252019
|
||
43 -0.83973433 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.67180830 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.66343690 -6.60646513 -0.04221635 1.09572820
|
||
46 0.06776204 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.53837900 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.50867196 0.46116209 -0.03438783 -0.17552791
|
||
49 0.00000000 0.02683469 -0.19876326 3.52399702 -3.57007747
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00013086 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.02683469 -0.19876326 3.52399702 -3.57007747
|
||
53 0.00103967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.05004998 -0.60940668 3.53839381 -3.51596002
|
||
55 0.00000000 0.03393361 0.25344989 3.28549192 -3.38676646
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00052367 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.03393361 0.25344989 3.28549192 -3.38676646
|
||
59 0.00416066 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.08303502 0.76740235 3.21323289 -3.52619791
|
||
61 0.46794536 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.66269193 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.62761943 1.70447495 -0.02275773 -0.28624269
|
||
64 0.20927153 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.20611048 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.71789218 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.62761943 1.70447495 -0.02275773 -0.28624269
|
||
69 -1.63757699 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.76881557 3.30698773 0.08754759 -0.42468474
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.51177590 0.53377836 0.04537731 0.12557653 0.00000000
|
||
2 0.00068726 0.04046931 0.25099875 -0.28422371 0.00000000
|
||
3 -0.45898150 -0.71340958 -2.10982450 2.14691735 0.00000000
|
||
4 0.42804485 1.11773240 1.16188330 -1.83139532 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.39868254
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.34165911
|
||
7 -0.00606070 0.02773062 -0.09834715 -0.08979950 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.44909811
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.24183410
|
||
10 0.02553929 -0.10686353 0.35138196 0.32844284 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.75397118
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.64613094
|
||
13 0.00008688 0.04690799 -0.17305086 -0.16791426 0.00000000
|
||
14 0.00550111 0.00712868 0.01888720 -0.01554441 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00035744
|
||
17 0.00550111 0.00712868 0.01888720 -0.01554441 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00030632
|
||
19 0.00479200 0.00751886 0.01469961 -0.01707465 0.00000000
|
||
20 0.04280835 0.07383369 0.22230663 -0.22769999 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00009090
|
||
23 0.04280835 0.07383369 0.22230663 -0.22769999 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00007789
|
||
25 0.04919814 0.07045947 0.25341572 -0.22126365 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58371915
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.22370966
|
||
28 -0.00452963 0.01937140 -0.06452062 -0.06049191 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26104714
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.25816813
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.50023000
|
||
33 -0.00452963 0.01937140 -0.06452062 -0.06049191 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.22124243
|
||
35 -0.00878837 0.04149034 -0.13701406 -0.13027455 0.00000000
|
||
36 0.51177600 -0.53377847 0.04537728 -0.12557662 0.00000000
|
||
37 0.00068725 -0.04046929 0.25099883 0.28422352 0.00000000
|
||
38 -0.45898133 0.71340929 -2.10982542 -2.14691614 0.00000000
|
||
39 0.42804459 -1.11773213 1.16188436 1.83139483 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.39868246
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.34165905
|
||
42 0.00606069 0.02773071 0.09834710 -0.08979956 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.44909781
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.24183385
|
||
45 -0.02553928 -0.10686382 -0.35138178 0.32844307 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.75397105
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.64613083
|
||
48 -0.00008693 0.04690814 0.17305083 -0.16791431 0.00000000
|
||
49 0.00550111 -0.00712867 0.01888721 0.01554440 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00035744
|
||
52 0.00550111 -0.00712867 0.01888721 0.01554440 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00030632
|
||
54 0.00479199 -0.00751886 0.01469962 0.01707465 0.00000000
|
||
55 0.04280833 -0.07383367 0.22230673 0.22769986 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009088
|
||
58 0.04280833 -0.07383367 0.22230673 0.22769986 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007788
|
||
60 0.04919812 -0.07045942 0.25341582 0.22126351 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.58371903
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.22370961
|
||
63 0.00452963 0.01937145 0.06452059 -0.06049195 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.26104709
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.25816807
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.50022990
|
||
68 0.00452963 0.01937145 0.06452059 -0.06049195 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.22124238
|
||
70 0.00878836 0.04149045 0.13701399 -0.13027464 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.02507979 0.00000000 0.00000000 -0.31263147
|
||
2 0.00000000 0.08937445 0.00000000 0.00000000 0.04414458
|
||
3 0.00000000 -0.81598360 0.00000000 0.00000000 0.08114400
|
||
4 0.00000000 0.31438491 0.00000000 0.00000000 -0.84057457
|
||
5 0.34165911 0.00000000 0.58285507 0.09169194 0.00000000
|
||
6 -0.39868254 0.00000000 0.09169194 -0.58285507 0.00000000
|
||
7 0.00000000 0.49323134 0.00000000 0.00000000 -0.76326494
|
||
8 -1.24183410 0.00000000 -2.12836408 -0.33482394 0.00000000
|
||
9 1.44909811 0.00000000 -0.33482394 2.12836408 0.00000000
|
||
10 0.00000000 -1.78878715 0.00000000 0.00000000 2.82296796
|
||
11 0.64613094 0.00000000 1.21106572 0.19051900 0.00000000
|
||
12 -0.75397118 0.00000000 0.19051900 -1.21106572 0.00000000
|
||
13 0.00000000 0.95309038 0.00000000 0.00000000 -1.99566449
|
||
14 0.00000000 0.00538540 0.00000000 0.00000000 -0.00578927
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00030632 0.00000000 0.00111323 0.00017513 0.00000000
|
||
17 0.00000000 0.00538540 0.00000000 0.00000000 -0.00578927
|
||
18 -0.00035744 0.00000000 0.00017513 -0.00111323 0.00000000
|
||
19 0.00000000 0.01109569 0.00000000 0.00000000 -0.00087922
|
||
20 0.00000000 0.09528926 0.00000000 0.00000000 -0.00553403
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00007789 0.00000000 -0.00721731 -0.00113539 0.00000000
|
||
23 0.00000000 0.09528926 0.00000000 0.00000000 -0.00553403
|
||
24 0.00009090 0.00000000 -0.00113539 0.00721731 0.00000000
|
||
25 0.00000000 0.03880735 0.00000000 0.00000000 -0.05526802
|
||
26 0.50023000 0.00000000 0.84540562 0.13299512 0.00000000
|
||
27 -0.26104714 0.00000000 0.05947723 -0.37807689 0.00000000
|
||
28 0.00000000 0.31927529 0.00000000 0.00000000 -0.48709921
|
||
29 0.22370966 0.00000000 0.37807689 0.05947723 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.22124243 0.00000000 0.38180588 0.06006385 0.00000000
|
||
32 -0.58371915 0.00000000 0.13299512 -0.84540562 0.00000000
|
||
33 0.00000000 0.31927529 0.00000000 0.00000000 -0.48709921
|
||
34 -0.25816813 0.00000000 0.06006385 -0.38180588 0.00000000
|
||
35 0.00000000 0.70693698 0.00000000 0.00000000 -1.11240574
|
||
36 0.00000000 0.02507963 0.00000000 0.00000000 0.31263142
|
||
37 0.00000000 0.08937444 0.00000000 0.00000000 -0.04414456
|
||
38 0.00000000 -0.81598355 0.00000000 0.00000000 -0.08114418
|
||
39 0.00000000 0.31438476 0.00000000 0.00000000 0.84057467
|
||
40 0.34165905 0.00000000 -0.58285510 -0.09169195 0.00000000
|
||
41 -0.39868246 0.00000000 -0.09169195 0.58285510 0.00000000
|
||
42 0.00000000 -0.49323119 0.00000000 0.00000000 -0.76326497
|
||
43 -1.24183385 0.00000000 2.12836419 0.33482396 0.00000000
|
||
44 1.44909781 0.00000000 0.33482396 -2.12836419 0.00000000
|
||
45 0.00000000 1.78878660 0.00000000 0.00000000 2.82296808
|
||
46 0.64613083 0.00000000 -1.21106581 -0.19051902 0.00000000
|
||
47 -0.75397105 0.00000000 -0.19051902 1.21106581 0.00000000
|
||
48 0.00000000 -0.95309004 0.00000000 0.00000000 -1.99566460
|
||
49 0.00000000 0.00538540 0.00000000 0.00000000 0.00578927
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00030632 0.00000000 0.00111322 0.00017513 0.00000000
|
||
52 0.00000000 0.00538540 0.00000000 0.00000000 0.00578927
|
||
53 0.00035744 0.00000000 0.00017513 -0.00111322 0.00000000
|
||
54 0.00000000 0.01109569 0.00000000 0.00000000 0.00087922
|
||
55 0.00000000 0.09528925 0.00000000 0.00000000 0.00553403
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00007788 0.00000000 -0.00721729 -0.00113539 0.00000000
|
||
58 0.00000000 0.09528925 0.00000000 0.00000000 0.00553403
|
||
59 -0.00009088 0.00000000 -0.00113539 0.00721729 0.00000000
|
||
60 0.00000000 0.03880736 0.00000000 0.00000000 0.05526805
|
||
61 0.50022990 0.00000000 -0.84540567 -0.13299513 0.00000000
|
||
62 -0.26104709 0.00000000 -0.05947723 0.37807691 0.00000000
|
||
63 0.00000000 -0.31927520 0.00000000 0.00000000 -0.48709924
|
||
64 0.22370961 0.00000000 -0.37807691 -0.05947723 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.22124238 0.00000000 -0.38180590 -0.06006386 0.00000000
|
||
67 -0.58371903 0.00000000 -0.13299513 0.84540567 0.00000000
|
||
68 0.00000000 -0.31927520 0.00000000 0.00000000 -0.48709924
|
||
69 -0.25816807 0.00000000 -0.06006386 0.38180590 0.00000000
|
||
70 0.00000000 -0.70693676 0.00000000 0.00000000 -1.11240579
|
||
11 12 13 14 15
|
||
1 -2.13989234 -2.03334977 0.01805457 0.00000000 0.00000000
|
||
2 -0.89386268 -1.12235486 -0.02749300 0.00000000 0.00000000
|
||
3 4.65438605 5.32394507 0.25736256 0.00000000 0.00000000
|
||
4 -0.29024541 -0.59410819 -0.08735966 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.51644269 0.29173653
|
||
6 0.00000000 0.00000000 0.00000000 0.29173653 -1.51644269
|
||
7 0.05684137 0.18388329 1.35182550 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.70241050 -1.09704210
|
||
9 0.00000000 0.00000000 0.00000000 -1.09704210 5.70241050
|
||
10 -0.19768344 -0.71617935 -5.06396896 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.01839853 0.19592172
|
||
12 0.00000000 0.00000000 0.00000000 0.19592172 -1.01839853
|
||
13 -0.04825784 0.62600943 0.97611767 0.00000000 0.00000000
|
||
14 -0.04849170 -0.03997701 -0.02331109 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.04271405 0.00821742
|
||
17 -0.04849170 -0.03997701 -0.02331109 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00821742 -0.04271405
|
||
19 -0.03396919 -0.04723579 0.04062678 0.00000000 0.00000000
|
||
20 -0.68129027 -0.78264374 0.07701239 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.28432613 -0.05469928
|
||
23 -0.68129027 -0.78264374 0.07701239 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.05469928 0.28432613
|
||
25 -0.79395936 -0.73282285 -0.48678605 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.25103138 0.43305830
|
||
27 0.00000000 0.00000000 0.00000000 0.19366956 -1.00669184
|
||
28 0.04130289 0.10885882 0.89097231 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.00669184 0.19366956
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.98624992 0.18973690
|
||
32 0.00000000 0.00000000 0.00000000 0.43305830 -2.25103138
|
||
33 0.04130289 0.10885882 0.89097231 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.18973690 -0.98624992
|
||
35 0.06927142 0.27530047 1.95275891 0.00000000 0.00000000
|
||
36 -2.13989480 2.03334715 0.01805471 0.00000000 0.00000000
|
||
37 -0.89386406 1.12235377 -0.02749296 0.00000000 0.00000000
|
||
38 4.65439255 -5.32393938 0.25736235 0.00000000 0.00000000
|
||
39 -0.29024618 0.59410786 -0.08735963 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.51644387 0.29173676
|
||
41 0.00000000 0.00000000 0.00000000 0.29173676 -1.51644387
|
||
42 -0.05684163 0.18388327 -1.35182557 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.70241502 -1.09704297
|
||
44 0.00000000 0.00000000 0.00000000 -1.09704297 5.70241502
|
||
45 0.19768448 -0.71617931 5.06396924 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 1.01839948 0.19592190
|
||
47 0.00000000 0.00000000 0.00000000 0.19592190 -1.01839948
|
||
48 0.04825703 0.62600953 -0.97611779 0.00000000 0.00000000
|
||
49 -0.04849175 0.03997695 -0.02331109 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.04271406 -0.00821742
|
||
52 -0.04849175 0.03997695 -0.02331109 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00821742 0.04271406
|
||
54 -0.03396925 0.04723575 0.04062678 0.00000000 0.00000000
|
||
55 -0.68129119 0.78264288 0.07701242 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.28432625 0.05469930
|
||
58 -0.68129119 0.78264288 0.07701242 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.05469930 -0.28432625
|
||
60 -0.79396022 0.73282185 -0.48678606 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.25103312 0.43305863
|
||
62 0.00000000 0.00000000 0.00000000 0.19366971 -1.00669261
|
||
63 -0.04130304 0.10885880 -0.89097235 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.00669261 0.19366971
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.98625071 0.18973705
|
||
67 0.00000000 0.00000000 0.00000000 0.43305863 -2.25103312
|
||
68 -0.04130304 0.10885880 -0.89097235 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.18973705 -0.98625071
|
||
70 -0.06927181 0.27530046 -1.95275900 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.48591885 0.09587827 1.62423055 0.04365595 0.00000000
|
||
6 0.09587827 -0.48591885 0.04365595 -1.62423055 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -1.85517032 -0.36604985 -6.15578727 -0.16545479 0.00000000
|
||
9 -0.36604985 1.85517032 -0.16545479 6.15578727 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.25221369 0.04976513 1.24512631 0.03346641 0.00000000
|
||
12 0.04976513 -0.25221369 0.03346641 -1.24512631 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09362444
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004120
|
||
16 -0.09548927 -0.01884131 0.01002700 0.00026951 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09362444
|
||
18 -0.01884131 0.09548927 0.00026951 -0.01002700 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.65620721
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00028875
|
||
22 0.65058861 0.12836981 -0.07580440 -0.00203747 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.65620721
|
||
24 0.12836981 -0.65058861 -0.00203747 0.07580440 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.71162572 0.14041325 2.38563963 0.06412104 0.00000000
|
||
27 0.06279471 -0.31824870 0.02867580 -1.06689048 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00511587
|
||
29 0.31824870 0.06279471 1.06689048 0.02867580 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000225
|
||
31 0.33351843 0.06580764 1.07916547 0.02900573 0.00000000
|
||
32 0.14041325 -0.71162572 0.06412104 -2.38563963 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00511587
|
||
34 0.06580764 -0.33351843 0.02900573 -1.07916547 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.48591665 0.09587784 -1.62422996 -0.04365593 0.00000000
|
||
41 0.09587784 -0.48591665 -0.04365593 1.62422996 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -1.85516199 -0.36604821 6.15578514 0.16545473 0.00000000
|
||
44 -0.36604821 1.85516199 0.16545473 -6.15578514 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.25221199 0.04976479 -1.24512586 -0.03346640 0.00000000
|
||
47 0.04976479 -0.25221199 -0.03346640 1.24512586 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.09362445
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004120
|
||
51 0.09548928 0.01884131 0.01002683 0.00026950 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.09362445
|
||
53 0.01884131 -0.09548928 0.00026950 -0.01002683 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.65620737
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00028875
|
||
57 -0.65058870 -0.12836983 -0.07580328 -0.00203743 0.00000000
|
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|
||
54 0.00000000 -0.89504790 0.00000000 0.00000000 0.85418455
|
||
55 -0.37270540 -0.24751728 0.00000000 0.00000000 0.65983163
|
||
56 -0.00567555 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.40854766 0.31747367 0.00000000
|
||
58 0.37270540 -0.24751728 0.00000000 0.00000000 0.65983163
|
||
59 0.00000000 0.00000000 -0.31747367 -0.40854766 0.00000000
|
||
60 0.00000000 0.37195339 0.00000000 0.00000000 -0.57760304
|
||
61 0.00000000 0.00000000 0.06955906 -0.05405286 0.00000000
|
||
62 0.00000000 0.00000000 0.02417317 0.03110776 0.00000000
|
||
63 0.01381029 -0.25953483 0.00000000 0.00000000 0.02160789
|
||
64 0.00000000 0.00000000 0.03110776 -0.02417317 0.00000000
|
||
65 0.00021030 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.13309511 -0.10342536 0.00000000
|
||
67 0.00000000 0.00000000 0.05405286 0.06955906 0.00000000
|
||
68 -0.01381029 -0.25953483 0.00000000 0.00000000 0.02160789
|
||
69 0.00000000 0.00000000 0.10342536 0.13309511 0.00000000
|
||
70 0.00000000 -0.54478847 0.00000000 0.00000000 0.60192466
|
||
61 62 63 64 65
|
||
1 10.47103740 0.00000000 0.00000000 -7.09905446 0.00000000
|
||
2 -2.35277505 0.00000000 -0.00000000 1.46374901 0.00000000
|
||
3 -6.87610888 -0.00000000 -0.00000000 4.87346623 0.00000000
|
||
4 -2.81050686 0.00000000 -0.00000000 1.68791161 0.00000000
|
||
5 0.00000000 -0.84256875 0.35274576 0.00000000 1.03690461
|
||
6 0.00000000 -0.35274576 -0.84256875 0.00000000 0.13321562
|
||
7 0.03705865 0.00000000 0.00000000 -0.88281995 0.00000000
|
||
8 0.00000000 5.74195752 -2.40390021 0.00000000 -6.62839659
|
||
9 0.00000000 2.40390021 5.74195752 0.00000000 -0.85157876
|
||
10 -0.14414545 -0.00000000 -0.00000000 5.22228973 0.00000000
|
||
11 0.00000000 -0.40275329 0.16861475 0.00000000 0.53410708
|
||
12 0.00000000 -0.16861475 -0.40275329 0.00000000 0.06861905
|
||
13 0.02181708 0.00000000 0.00000000 -0.44600840 0.00000000
|
||
14 -0.44178044 0.00000000 0.00000000 0.31939321 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00823365 -0.00344706 0.00000000 0.00122573
|
||
17 -0.44178044 0.00000000 0.00000000 0.31939321 0.00000000
|
||
18 0.00000000 0.00344706 0.00823365 0.00000000 0.00015748
|
||
19 -0.37238185 0.00000000 0.00000000 0.29888926 0.00000000
|
||
20 0.69763742 0.00000000 0.00000000 -0.50412717 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00458809 0.00192083 0.00000000 0.00398255
|
||
23 0.69763742 0.00000000 0.00000000 -0.50412717 0.00000000
|
||
24 0.00000000 -0.00192083 -0.00458809 0.00000000 0.00051166
|
||
25 0.63975829 0.00000000 0.00000000 -0.42733661 0.00000000
|
||
26 0.00000000 -3.22618659 1.35065970 0.00000000 3.69600337
|
||
27 0.00000000 -0.60403338 -1.44279450 -0.00000000 0.21235559
|
||
28 0.06593597 0.00000000 0.00000000 -1.29613046 0.00000000
|
||
29 0.00000000 -1.44279450 0.60403338 0.00000000 1.65290296
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -1.46635970 0.61389907 0.00000000 1.62799675
|
||
32 0.00000000 -1.35065970 -3.22618659 -0.00000000 0.47484153
|
||
33 0.06593597 0.00000000 0.00000000 -1.29613046 0.00000000
|
||
34 0.00000000 -0.61389907 -1.46635970 -0.00000000 0.20915578
|
||
35 0.04143562 0.00000000 0.00000000 -2.80807100 0.00000000
|
||
36 10.47105711 -0.00000000 -0.00000000 7.09902949 0.00000000
|
||
37 -2.35277916 0.00000000 0.00000000 -1.46374342 0.00000000
|
||
38 -6.87612223 0.00000000 0.00000000 -4.87344988 0.00000000
|
||
39 -2.81051166 0.00000000 0.00000000 -1.68790490 0.00000000
|
||
40 0.00000000 -0.84257171 0.35274700 0.00000000 -1.03690189
|
||
41 0.00000000 -0.35274700 -0.84257171 0.00000000 -0.13321527
|
||
42 -0.03706019 0.00000000 0.00000000 -0.88282028 0.00000000
|
||
43 0.00000000 5.74197635 -2.40390809 0.00000000 6.62837795
|
||
44 0.00000000 2.40390809 5.74197635 0.00000000 0.85157637
|
||
45 0.14415516 -0.00000000 -0.00000000 5.22229194 0.00000000
|
||
46 0.00000000 -0.40275481 0.16861538 0.00000000 -0.53410577
|
||
47 0.00000000 -0.16861538 -0.40275481 0.00000000 -0.06861888
|
||
48 -0.02181801 0.00000000 0.00000000 -0.44600855 0.00000000
|
||
49 -0.44178126 0.00000000 0.00000000 -0.31939216 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00823363 0.00344705 0.00000000 0.00122577
|
||
52 -0.44178126 0.00000000 0.00000000 -0.31939216 0.00000000
|
||
53 0.00000000 -0.00344705 -0.00823363 0.00000000 0.00015748
|
||
54 -0.37238292 0.00000000 0.00000000 -0.29888834 0.00000000
|
||
55 0.69763870 0.00000000 0.00000000 0.50412552 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00458810 -0.00192083 0.00000000 0.00398253
|
||
58 0.69763870 0.00000000 0.00000000 0.50412552 0.00000000
|
||
59 0.00000000 0.00192083 0.00458810 0.00000000 0.00051165
|
||
60 0.63975972 0.00000000 0.00000000 0.42733510 0.00000000
|
||
61 0.00000000 -3.22619708 1.35066409 0.00000000 -3.69599289
|
||
62 0.00000000 -0.60403534 -1.44279920 -0.00000000 -0.21235499
|
||
63 -0.06593834 0.00000000 0.00000000 -1.29613092 0.00000000
|
||
64 0.00000000 -1.44279920 0.60403534 0.00000000 -1.65289827
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.46636432 0.61390100 0.00000000 -1.62799199
|
||
67 0.00000000 -1.35066409 -3.22619708 -0.00000000 -0.47484018
|
||
68 -0.06593834 0.00000000 0.00000000 -1.29613092 0.00000000
|
||
69 0.00000000 -0.61390100 -1.46636432 -0.00000000 -0.20915517
|
||
70 -0.04144097 0.00000000 0.00000000 -2.80807234 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.47949993 -6.46180751 54.32570550 55.51873978
|
||
2 0.00000000 0.23468914 1.38026677 -26.35677199 -26.76458030
|
||
3 0.00000000 0.38410146 4.10964585 -31.88050139 -33.06550874
|
||
4 0.00000000 0.11162573 1.80860900 -15.37128656 -15.43478714
|
||
5 0.13321562 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -1.03690461 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.02497016 1.28118209 0.01400844 -0.32268032
|
||
8 -0.85157876 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 6.62839659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.62528384 -6.39107013 0.04258663 1.09630906
|
||
11 0.06861905 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.53410708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.50503923 0.44555601 0.03434480 -0.17557667
|
||
14 0.00000000 -0.02689858 0.21355441 3.52390148 3.56996860
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00015748 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.02689858 0.21355441 3.52390148 3.56996860
|
||
18 -0.00122573 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.05063018 0.61649272 3.53828581 3.51578884
|
||
20 0.00000000 -0.03377150 -0.27113332 3.28525538 3.38654024
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00051166 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.03377150 -0.27113332 3.28525538 3.38654024
|
||
24 -0.00398255 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.08220806 -0.77399126 3.21300583 3.52606202
|
||
26 0.47484153 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.65290296 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.61938907 1.65047590 0.02267806 -0.28638628
|
||
29 0.21235559 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.20915578 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -3.69600337 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.61938907 1.65047590 0.02267806 -0.28638628
|
||
34 -1.62799675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.74940462 3.19595800 -0.08774728 -0.42493133
|
||
36 0.00000000 -0.47948484 6.46180379 54.32571586 -55.51872965
|
||
37 0.00000000 0.23468590 -1.38026620 -26.35677698 26.76457539
|
||
38 0.00000000 0.38409177 -4.10964357 -31.88050756 33.06550280
|
||
39 0.00000000 0.11162162 -1.80860796 -15.37128943 15.43478427
|
||
40 -0.13321527 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 1.03690189 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.02497238 1.28118013 -0.01400839 -0.32268032
|
||
43 0.85157637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -6.62837795 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.62529446 -6.39105737 -0.04258681 1.09630904
|
||
46 -0.06861888 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.53410577 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.50503990 0.44555504 -0.03434477 -0.17557667
|
||
49 0.00000000 -0.02689907 -0.21355416 3.52390214 -3.56996794
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00015748 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.02689907 -0.21355416 3.52390214 -3.56996794
|
||
53 -0.00122577 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.05063153 -0.61649244 3.53828646 -3.51578818
|
||
55 0.00000000 -0.03377082 0.27113309 3.28525601 -3.38653962
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00051165 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.03377082 0.27113309 3.28525601 -3.38653962
|
||
59 -0.00398253 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.08220634 0.77399114 3.21300649 -3.52606142
|
||
61 -0.47484018 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.65289827 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.61939184 1.65047279 -0.02267802 -0.28638628
|
||
64 -0.21235499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20915517 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 3.69599289 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.61939184 1.65047279 -0.02267802 -0.28638628
|
||
69 1.62799199 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.74940984 3.19595076 0.08774735 -0.42493131
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.57242189
|
||
2 -0.43217271
|
||
3 0.23404081
|
||
4 0.26086678
|
||
5 0.40767900
|
||
6 0.40767900
|
||
7 0.48117810
|
||
8 0.57534726
|
||
9 0.57534726
|
||
10 0.84305444
|
||
11 1.12143381
|
||
12 1.17668094
|
||
13 1.58340786
|
||
14 1.80259591
|
||
15 1.80259591
|
||
16 1.86514988
|
||
17 1.86514988
|
||
18 1.86822787
|
||
19 1.86822787
|
||
20 2.01627864
|
||
21 2.01627864
|
||
22 2.05591592
|
||
23 2.11643608
|
||
24 2.11643608
|
||
25 2.24053075
|
||
26 2.42158141
|
||
27 2.42158141
|
||
28 3.01941424
|
||
29 3.04588399
|
||
30 3.15968926
|
||
31 4.37658287
|
||
32 4.37658287
|
||
33 4.45789969
|
||
34 4.50527297
|
||
35 4.50527297
|
||
36 4.71333765
|
||
37 5.92608754
|
||
38 5.92608754
|
||
39 5.98963288
|
||
40 6.02153852
|
||
41 6.02153852
|
||
42 6.05278276
|
||
43 6.05278276
|
||
44 6.05745044
|
||
45 6.05745044
|
||
46 6.08666490
|
||
47 6.08666490
|
||
48 6.24015707
|
||
49 6.24015707
|
||
50 6.68209408
|
||
51 8.03159641
|
||
52 8.03159641
|
||
53 8.09185266
|
||
54 8.09185266
|
||
55 8.15807039
|
||
56 8.15807039
|
||
57 8.26591599
|
||
58 8.39021048
|
||
59 8.39021048
|
||
60 9.04949915
|
||
61 9.61764174
|
||
62 9.68040332
|
||
63 9.68771208
|
||
64 9.68771208
|
||
65 9.73729140
|
||
66 9.73729140
|
||
67 9.91375020
|
||
68 9.95491931
|
||
69 22.58699222
|
||
70 23.12150935
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01111577
|
||
2 0.11283923
|
||
3 0.32249008
|
||
4 0.38660247
|
||
5 0.47756043
|
||
6 0.47756043
|
||
7 0.57909810
|
||
8 0.64238987
|
||
9 0.64238987
|
||
10 0.90453650
|
||
11 1.22568318
|
||
12 1.26077534
|
||
13 1.64665038
|
||
14 1.86844389
|
||
15 1.86844389
|
||
16 1.92173099
|
||
17 1.92173099
|
||
18 1.93598971
|
||
19 1.93598971
|
||
20 2.06221255
|
||
21 2.06221255
|
||
22 2.13137169
|
||
23 2.16198024
|
||
24 2.16198024
|
||
25 2.29623991
|
||
26 2.46564083
|
||
27 2.46564083
|
||
28 3.09148545
|
||
29 3.09698527
|
||
30 3.23377068
|
||
31 4.42746631
|
||
32 4.42746631
|
||
33 4.51233182
|
||
34 4.55406089
|
||
35 4.55406089
|
||
36 4.75643556
|
||
37 5.96006644
|
||
38 5.96006644
|
||
39 6.02292374
|
||
40 6.05456375
|
||
41 6.05456375
|
||
42 6.08539218
|
||
43 6.08539218
|
||
44 6.09001988
|
||
45 6.09001988
|
||
46 6.11913851
|
||
47 6.11913851
|
||
48 6.27257774
|
||
49 6.27257774
|
||
50 6.71778738
|
||
51 8.07799044
|
||
52 8.07799044
|
||
53 8.13776191
|
||
54 8.13776191
|
||
55 8.20349042
|
||
56 8.20349042
|
||
57 8.31092690
|
||
58 8.43400648
|
||
59 8.43400648
|
||
60 9.09061766
|
||
61 9.68218340
|
||
62 9.73259996
|
||
63 9.73259996
|
||
64 9.73507509
|
||
65 9.78154027
|
||
66 9.78154027
|
||
67 9.95713649
|
||
68 10.00395441
|
||
69 22.59968664
|
||
70 23.13459413
|
||
|
||
Total CPU time for UHF = 1.354 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.987 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 | 0.680862 | 18.527205 |
|
||
| 2 | 0.715190 | 19.461304 |
|
||
| 3 | 0.834756 | 22.714865 |
|
||
| 4 | 0.853532 | 23.225779 |
|
||
| 5 | 0.861934 | 23.454425 |
|
||
| 6 | 0.861934 | 23.454425 |
|
||
| 7 | 0.959018 | 26.096206 |
|
||
| 8 | 0.995107 | 27.078234 |
|
||
| 9 | 0.995107 | 27.078234 |
|
||
| 10 | 1.072885 | 29.194687 |
|
||
| 11 | 1.072885 | 29.194687 |
|
||
| 12 | 1.095035 | 29.797425 |
|
||
| 13 | 1.176074 | 32.002616 |
|
||
| 14 | 1.176074 | 32.002616 |
|
||
| 15 | 1.313880 | 35.752497 |
|
||
| 16 | 1.438650 | 39.147674 |
|
||
| 17 | 1.593477 | 43.360720 |
|
||
| 18 | 1.632400 | 44.419857 |
|
||
| 19 | 1.747039 | 47.539349 |
|
||
| 20 | 1.786848 | 48.622619 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -15.576393 0.302476| 0.191258 -0.954336| 0.957549 0.978161| -15.393254 -0.631018|
|
||
| 2| -11.760018 3.070512| -0.007691 -0.720425| 0.965051 0.983096| -11.767441 2.362265|
|
||
| 3| 6.368575 8.775402| -0.155597 -0.856372| 0.994348 0.973889| 6.213858 7.941391|
|
||
| 4| 7.098547 10.519989| -0.138891 -1.193635| 0.994592 0.962802| 6.960407 9.370755|
|
||
| 5| 11.093511 12.995081| -0.359751 -0.655921| 0.988240 0.977361| 10.737990 12.354009|
|
||
| 6| 11.093511 12.995081| -0.359751 -0.655921| 0.988240 0.977361| 10.737990 12.354009|
|
||
| 7| 13.093523 15.758062| -0.461773 -0.844030| 0.985563 0.969887| 12.638417 14.939448|
|
||
| 8| 15.655996 17.480319| -0.366851 -0.690177| 0.988030 0.968210| 15.293537 16.812082|
|
||
| 9| 15.655996 17.480319| -0.366851 -0.690177| 0.988030 0.968210| 15.293537 16.812082|
|
||
| 10| 22.940680 24.613692| -0.522973 -0.785087| 0.971902 0.834260| 22.432402 23.958725|
|
||
| 11| 30.515768 33.352538| -0.304835 -2.395567| 0.280455 0.238329| 30.430276 32.781605|
|
||
| 12| 32.019119 34.307445| -1.002396 -0.775985| 0.561922 0.397366| 31.455851 33.999094|
|
||
| 13| 43.086722 44.807639| 0.808794 0.524926| 0.167192 0.151056| 43.221946 44.886932|
|
||
| 14| 49.051133 50.842948| -0.783464 -0.870091| 0.921905 0.882939| 48.328854 50.074711|
|
||
| 15| 49.051133 50.842948| -0.783464 -0.870091| 0.921905 0.882939| 48.328854 50.074711|
|
||
| 16| 50.753313 52.292964| -1.118447 -0.363825| 0.606852 0.862449| 50.074581 51.979184|
|
||
| 17| 50.753313 52.292964| -1.118447 -0.363825| 0.606852 0.862449| 50.074581 51.979184|
|
||
| 18| 50.837070 52.680963| -0.268990 -1.416940| 0.867124 0.566770| 50.603822 51.877885|
|
||
| 19| 50.837070 52.680963| -0.268990 -1.416940| 0.867124 0.566770| 50.603822 51.877885|
|
||
| 20| 54.865736 56.115662| -0.495732 -0.588760| 0.942562 0.936309| 54.398478 55.564401|
|
||
| 21| 54.865736 56.115662| -0.495732 -0.588760| 0.942562 0.936309| 54.398478 55.564401|
|
||
| 22| 55.944322 57.997578| -2.500768 -1.952341| 0.287486 0.553273| 55.225387 56.917399|
|
||
| 23| 57.591159 58.830479| -0.628739 -0.738845| 0.947342 0.940741| 56.995528 58.135417|
|
||
| 24| 57.591159 58.830479| -0.628739 -0.738845| 0.947342 0.940741| 56.995528 58.135417|
|
||
| 25| 60.967947 62.483871| -0.168933 -1.312185| 0.356903 0.575560| 60.907654 61.728630|
|
||
| 26| 65.894586 67.093505| -1.194221 -1.224397| 0.774053 0.813741| 64.970196 66.097163|
|
||
| 27| 65.894586 67.093505| -1.194221 -1.224397| 0.774053 0.813741| 64.970196 66.097163|
|
||
| 28| 82.162446 84.123604| 1.023371 -0.947326| 0.101553 0.087473| 82.266373 84.040738|
|
||
| 29| 82.882725 84.273262| 1.555717 0.288629| 0.154752 0.098068| 83.123475 84.301567|
|
||
| 30| 85.979524 87.995382| 0.417962 -1.499126| 0.053278 0.044434| 86.001792 87.928770|
|
||
| 31| 119.092886 120.477495| -0.458435 -0.196847| 0.653969 0.410656| 118.793084 120.396659|
|
||
| 32| 119.092886 120.477495| -0.458435 -0.196847| 0.653969 0.410656| 118.793084 120.396659|
|
||
| 33| 121.305629 122.786803| -0.354777 -0.368134| 0.647796 0.636631| 121.075806 122.552437|
|
||
| 34| 122.594722 123.922309| -0.809402 -0.929903| 0.633137 0.726944| 122.082259 123.246321|
|
||
| 35| 122.594722 123.922309| -0.809402 -0.929903| 0.633137 0.726944| 122.082259 123.246321|
|
||
| 36| 128.256450 129.429204| -0.861048 -0.898493| 0.816922 0.778682| 127.553041 128.729564|
|
||
| 37| 161.257056 162.181669| -0.497961 -0.512571| 0.920163 0.886936| 160.798851 161.727051|
|
||
| 38| 161.257056 162.181669| -0.497961 -0.512571| 0.920163 0.886936| 160.798851 161.727051|
|
||
| 39| 162.986212 163.892103| -0.230301 -0.216337| 0.900733 0.889673| 162.778773 163.699633|
|
||
| 40| 163.854409 164.753071| -0.731932 -0.767244| 0.955218 0.951860| 163.155254 164.022763|
|
||
| 41| 163.854409 164.753071| -0.731932 -0.767244| 0.955218 0.951860| 163.155254 164.022763|
|
||
| 42| 164.704608 165.591956| -0.800118 -0.840916| 0.959212 0.956892| 163.937125 164.787290|
|
||
| 43| 164.704608 165.591956| -0.800118 -0.840916| 0.959212 0.956892| 163.937125 164.787290|
|
||
| 44| 164.831622 165.717882| -0.803752 -0.844697| 0.958875 0.956528| 164.060924 164.909906|
|
||
| 45| 164.831622 165.717882| -0.803752 -0.844697| 0.958875 0.956528| 164.060924 164.909906|
|
||
| 46| 165.626588 166.510240| -0.814949 -0.854550| 0.953444 0.950624| 164.849580 165.697884|
|
||
| 47| 165.626588 166.510240| -0.814949 -0.854550| 0.953444 0.950624| 164.849580 165.697884|
|
||
| 48| 169.803323 170.685534| -0.967782 -1.020895| 0.922495 0.911792| 168.910549 169.754690|
|
||
| 49| 169.803323 170.685534| -0.967782 -1.020895| 0.922495 0.911792| 168.910549 169.754690|
|
||
| 50| 181.829042 182.800306| 0.025331 -0.016146| 0.162548 0.199262| 181.833159 182.797088|
|
||
| 51| 218.550870 219.813316| -0.877552 -1.581338| 0.173582 0.440181| 218.398544 219.117241|
|
||
| 52| 218.550870 219.813316| -0.877552 -1.581338| 0.173582 0.440181| 218.398544 219.117241|
|
||
| 53| 220.190526 221.439781| -2.251140 -2.422522| 0.775346 0.642028| 218.445114 219.884453|
|
||
| 54| 220.190526 221.439781| -2.251140 -2.422522| 0.775346 0.642028| 218.445114 219.884453|
|
||
| 55| 221.992403 223.228344| -2.326147 -2.456223| 0.807600 0.772717| 220.113805 221.330379|
|
||
| 56| 221.992403 223.228344| -2.326147 -2.456223| 0.807600 0.772717| 220.113805 221.330379|
|
||
| 57| 224.927031 226.151840| -3.487986 -2.337911| 0.106450 0.404490| 224.555734 225.206178|
|
||
| 58| 228.309256 229.501006| -3.276972 -3.938214| 0.325920 0.158221| 227.241226 228.877899|
|
||
| 59| 228.309256 229.501006| -3.276972 -3.938214| 0.325920 0.158221| 227.241226 228.877899|
|
||
| 60| 246.249415 247.368306| -3.266244 -3.117477| 0.451874 0.449602| 244.773485 245.966683|
|
||
| 61| 261.709362 263.465630| -2.607306 -2.809457| 0.302605 0.346889| 260.920379 262.491061|
|
||
| 62| 263.417191 264.837534| -2.323818 -1.803463| 0.882052 0.818772| 261.367462 263.360909|
|
||
| 63| 263.616073 264.837534| -1.771521 -1.803463| 0.745078 0.818772| 262.296152 263.360909|
|
||
| 64| 263.616073 264.904886| -1.771521 -2.395262| 0.745078 0.856444| 262.296152 262.853478|
|
||
| 65| 264.965195 266.169268| -1.737666 -1.601803| 0.459572 0.629736| 264.166612 265.160555|
|
||
| 66| 264.965195 266.169268| -1.737666 -1.601803| 0.459572 0.629736| 264.166612 265.160555|
|
||
| 67| 269.766884 270.947485| -1.380711 -1.544761| 0.383146 0.457995| 269.237869 270.239992|
|
||
| 68| 270.887152 272.221465| -2.263458 -2.460126| 0.777712 0.760455| 269.126834 270.350651|
|
||
| 69| 614.623364 614.968797| -0.902111 -0.905297| 0.971092 0.970888| 613.747331 614.089855|
|
||
| 70| 629.168316 629.524371| -1.647248 -1.650368| 0.876555 0.874223| 627.724413 628.081581|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.631018 eV
|
||
UG0W0 HOMO-LUMO gap : -0.631018 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.013943 au
|
||
RPA@UG0W0 correlation energy: -0.029346 au
|
||
GM@UG0W0 total energy : -1.040676 au
|
||
GM@UG0W0 correlation energy: -0.056079 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.021323 | -0.580237 |
|
||
| 2 | 0.025194 | 0.685565 |
|
||
| 3 | 0.281113 | 7.649482 |
|
||
| 4 | 0.336114 | 9.146128 |
|
||
| 5 | 0.417241 | 11.353698 |
|
||
| 6 | 0.440391 | 11.983644 |
|
||
| 7 | 0.528418 | 14.378998 |
|
||
| 8 | 0.528418 | 14.378998 |
|
||
| 9 | 0.600466 | 16.339514 |
|
||
| 10 | 0.603761 | 16.429165 |
|
||
| 11 | 0.603761 | 16.429165 |
|
||
| 12 | 0.622747 | 16.945797 |
|
||
| 13 | 0.647230 | 17.612036 |
|
||
| 14 | 0.744977 | 20.271853 |
|
||
| 15 | 0.790054 | 21.498459 |
|
||
| 16 | 0.790054 | 21.498459 |
|
||
| 17 | 0.876238 | 23.843657 |
|
||
| 18 | 0.876238 | 23.843657 |
|
||
| 19 | 1.007560 | 27.417106 |
|
||
| 20 | 1.124194 | 30.590887 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.580237 eV f = 0.0000 <S**2> = 0.0106
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.326213
|
||
1A -> 4B = 0.220725
|
||
2A -> 1B = -0.875080
|
||
2A -> 3B = 0.264882
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.685565 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.672983
|
||
1A -> 3B = -0.238086
|
||
2A -> 2B = -0.603086
|
||
2A -> 4B = -0.341013
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.649482 eV f = 0.0000 <S**2> = 0.1563
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.656412
|
||
1A -> 3B = -0.136455
|
||
1A -> 7B = 0.124208
|
||
2A -> 2B = 0.724904
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.146128 eV f = 0.0000 <S**2> = 0.2203
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.772835
|
||
1A -> 4B = 0.324272
|
||
2A -> 1B = 0.455816
|
||
2A -> 3B = 0.226181
|
||
2A -> 7B = 0.179816
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.353698 eV f = 0.0000 <S**2> = 0.9165
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.410788
|
||
1A -> 4B = 0.205851
|
||
2A -> 1B = 0.160000
|
||
2A -> 3B = 0.857186
|
||
2A -> 7B = -0.129955
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.983644 eV f = 0.0000 <S**2> = 0.9628
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.307111
|
||
1A -> 3B = -0.438654
|
||
2A -> 2B = 0.291829
|
||
2A -> 4B = -0.779540
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.378998 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.204695
|
||
1A -> 9B = -0.174893
|
||
2A -> 5B = 0.949717
|
||
2A -> 6B = 0.147967
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.378998 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.174893
|
||
1A -> 9B = 0.204695
|
||
2A -> 5B = 0.147967
|
||
2A -> 6B = -0.949717
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.339514 eV f = 0.0000 <S**2> = 0.9467
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.144716
|
||
1A -> 3B = -0.834664
|
||
1A -> 7B = 0.161948
|
||
2A -> 2B = -0.117399
|
||
2A -> 4B = 0.488102
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.429165 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.782868
|
||
1A -> 6B = -0.103319
|
||
2A -> 8B = 0.555944
|
||
2A -> 9B = -0.249119
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.429165 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.103319
|
||
1A -> 6B = 0.782868
|
||
2A -> 8B = -0.249119
|
||
2A -> 9B = -0.555944
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.945797 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.348220
|
||
1A -> 4B = -0.539883
|
||
2A -> 3B = 0.186765
|
||
2A -> 7B = -0.732182
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.612036 eV f = 0.0000 <S**2> = 0.8671
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.697261
|
||
1A -> 10B = -0.163508
|
||
2A -> 3B = -0.316021
|
||
2A -> 7B = -0.614864
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 20.271853 eV f = 0.0000 <S**2> = 0.9505
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.154101
|
||
1A -> 7B = -0.921054
|
||
2A -> 2B = 0.106764
|
||
2A -> 10B = -0.315435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.498459 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.601345
|
||
1A -> 6B = 0.109264
|
||
2A -> 8B = -0.587713
|
||
2A -> 9B = 0.528319
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.498459 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.109264
|
||
1A -> 6B = -0.601345
|
||
2A -> 8B = -0.528319
|
||
2A -> 9B = -0.587713
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.843657 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.960122
|
||
2A -> 5B = 0.230439
|
||
2A -> 6B = -0.144622
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.843657 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.960122
|
||
2A -> 5B = -0.144622
|
||
2A -> 6B = -0.230439
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.417106 eV f = 0.0000 <S**2> = 0.9995
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.309237
|
||
1A -> 11B = 0.115057
|
||
2A -> 10B = -0.935372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 30.590887 eV f = 0.0000 <S**2> = 0.9992
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.120392
|
||
1A -> 10B = -0.938231
|
||
2A -> 7B = 0.151836
|
||
2A -> 11B = 0.262565
|
||
|
||
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 = -0.9845967315
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.479 seconds
|
||
|
||
Total CPU time for QuAcK = 17.930 seconds
|
||
|