2685 lines
195 KiB
Plaintext
2685 lines
195 KiB
Plaintext
209 significant shell pairs computed in 0.000105 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.805755 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 6.6140414391
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------------------
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Nuclear repulsion energy = 0.1511934888
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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
|
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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
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.816 seconds
|
||
|
||
|
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Lowdin orthogonalization
|
||
|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9928174167 | -0.6223140787 | 1.000000 |
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||
| 2 | -0.9989937833 | -0.6249859708 | 0.012753 |
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||
| 3 | -0.9996564080 | -0.6253551701 | 0.005202 |
|
||
| 4 | -0.9997458818 | -0.6254645026 | 0.002086 |
|
||
| 5 | -0.9997590208 | -0.6255063536 | 0.000829 |
|
||
| 6 | -0.9997610037 | -0.6255230733 | 0.000328 |
|
||
| 7 | -0.9997613059 | -0.6255297658 | 0.000130 |
|
||
| 8 | -0.9997613521 | -0.6255324358 | 0.000051 |
|
||
| 9 | -0.9997613592 | -0.6255334978 | 0.000020 |
|
||
| 10 | -0.9997613603 | -0.6255339193 | 0.000008 |
|
||
| 11 | -0.9997613605 | -0.6255340864 | 0.000003 |
|
||
| 12 | -0.9997613605 | -0.6255341526 | 0.000001 |
|
||
| 13 | -0.9997613605 | -0.6255341788 | 0.000000 |
|
||
| 14 | -0.9997613605 | -0.6255341891 | 0.000000 |
|
||
| 15 | -0.9997613605 | -0.6255341932 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3019339261 au
|
||
One-electron a energy: -1.3019339261 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0011500798 au
|
||
Kinetic a energy: 1.0011500798 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3030840059 au
|
||
Potential a energy: -2.3030840059 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1509790768 au
|
||
Two-electron aa energy: 0.1509790768 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7765132700 au
|
||
Hartree aa energy: 0.7765132700 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6255341932 au
|
||
Exchange a energy: -0.6255341932 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1509548493 au
|
||
Nuclear repulsion: 0.1511934888 au
|
||
UHF energy: -0.9997613605 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.447762 eV
|
||
UHF LUMO a energy: 6.109264 eV
|
||
UHF HOMOa-LUMOa gap: 19.557027 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.851112 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 -0.70729770 0.72283744 0.00498777 0.08795509 0.03677330
|
||
2 0.00345743 -0.00349281 -0.14467539 0.19144749 0.02468667
|
||
3 0.00634408 -0.00455943 1.64305601 -1.96302347 -0.38756183
|
||
4 0.00377839 0.00004032 -1.25497220 1.56372597 0.28154379
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00023041 -0.00022733 -0.04982122 -0.06535839 -0.56153383
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00056213 0.00054013 0.17845043 0.23395752 2.03012833
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00073654 -0.00083344 -0.10507815 -0.14295964 -1.07273914
|
||
14 -0.00050606 0.00051296 -0.01569153 0.01726560 0.00379241
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00050606 0.00051296 -0.01569153 0.01726560 0.00379241
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00051780 0.00050013 -0.01543939 0.01738517 0.00576669
|
||
20 -0.00072297 0.00063373 -0.17357337 0.20704977 0.04559097
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00072297 0.00063373 -0.17357337 0.20704977 0.04559097
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00076765 0.00058723 -0.17577222 0.20500759 0.03752978
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00013248 -0.00012814 -0.03228723 -0.04229159 -0.36687086
|
||
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 -0.00013248 -0.00012814 -0.03228723 -0.04229159 -0.36687086
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00030761 -0.00029683 -0.07216073 -0.09444032 -0.82096329
|
||
36 -0.70729861 -0.72283635 0.00498793 -0.08795503 0.03677332
|
||
37 0.00345745 0.00349282 -0.14467542 -0.19144747 0.02468655
|
||
38 0.00634411 0.00455953 1.64305628 1.96302332 -0.38756080
|
||
39 0.00377821 -0.00004057 -1.25497241 -1.56372588 0.28154300
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00023044 -0.00022727 0.04982120 -0.06535856 0.56153411
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00056224 0.00053994 -0.17845036 0.23395814 -2.03012933
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00073666 -0.00083330 0.10507812 -0.14295997 1.07273982
|
||
49 -0.00050606 -0.00051296 -0.01569153 -0.01726560 0.00379241
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00050606 -0.00051296 -0.01569153 -0.01726560 0.00379241
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00051781 -0.00050013 -0.01543939 -0.01738517 0.00576668
|
||
55 -0.00072297 -0.00063373 -0.17357340 -0.20704976 0.04559086
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00072297 -0.00063373 -0.17357340 -0.20704976 0.04559086
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00076765 -0.00058724 -0.17577225 -0.20500757 0.03752968
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00013250 -0.00012810 0.03228722 -0.04229171 0.36687104
|
||
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 0.00013250 -0.00012810 0.03228722 -0.04229171 0.36687104
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00030766 -0.00029675 0.07216070 -0.09444057 0.82096370
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04346444
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.03076777
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.39831910
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.45420149
|
||
5 0.43526778 -0.29266782 -0.00514143 0.50927661 0.00000000
|
||
6 -0.29266782 -0.43526778 0.50927661 0.00514143 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.44278203
|
||
8 -1.57153338 1.05667655 0.01855564 -1.83799949 0.00000000
|
||
9 1.05667655 1.57153338 -1.83799949 -0.01855564 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.59414382
|
||
11 0.88142231 -0.59265574 -0.01065662 1.05557448 0.00000000
|
||
12 -0.59265574 -0.88142231 1.05557448 0.01065662 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02686833
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179166
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00017583 0.00011823 -0.00000204 0.00020195 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179166
|
||
18 0.00011823 0.00017583 0.00020195 0.00000204 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00477562
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03832989
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00074353 -0.00049994 0.00000855 -0.00084692 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03832989
|
||
24 -0.00049994 -0.00074353 -0.00084692 -0.00000855 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02477207
|
||
26 0.63391862 -0.42623780 -0.00747630 0.74055279 0.00000000
|
||
27 -0.19061934 -0.28349702 0.33118527 0.00334350 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28599991
|
||
29 0.28349702 -0.19061934 -0.00334350 0.33118527 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.28354565 -0.19065204 -0.00334293 0.33112898 0.00000000
|
||
32 -0.42623780 -0.63391862 0.74055279 0.00747630 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28599991
|
||
34 -0.19065204 -0.28354565 0.33112898 0.00334293 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63877466
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04346446
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03076782
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.39831953
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.45420172
|
||
40 0.43527097 -0.29266997 0.00514139 -0.50927260 0.00000000
|
||
41 -0.29266997 -0.43527097 -0.50927260 -0.00514139 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.44278159
|
||
43 -1.57154489 1.05668428 -0.01855549 1.83798500 0.00000000
|
||
44 1.05668428 1.57154489 1.83798500 0.01855549 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.59414223
|
||
46 0.88142895 -0.59266021 0.01065653 -1.05556639 0.00000000
|
||
47 -0.59266021 -0.88142895 -1.05556639 -0.01065653 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02686754
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00179167
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00017583 -0.00011822 -0.00000204 0.00020196 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00179167
|
||
53 -0.00011822 -0.00017583 0.00020196 0.00000204 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00477562
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.03832995
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00074352 0.00049993 0.00000855 -0.00084693 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.03832995
|
||
59 0.00049993 0.00074352 -0.00084693 -0.00000855 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02477211
|
||
61 0.63392325 -0.42624092 0.00747624 -0.74054694 0.00000000
|
||
62 -0.19062073 -0.28349910 -0.33118266 -0.00334347 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28599962
|
||
64 0.28349910 -0.19062073 0.00334347 -0.33118266 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.28354772 -0.19065343 0.00334291 -0.33112636 0.00000000
|
||
67 -0.42624092 -0.63392325 -0.74054694 -0.00747624 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28599962
|
||
69 -0.19065343 -0.28354772 -0.33112636 -0.00334291 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63877402
|
||
11 12 13 14 15
|
||
1 2.03066129 -2.08434608 -0.07630414 0.00000000 0.00000000
|
||
2 0.95347642 -0.91690446 -0.00731409 0.00000000 0.00000000
|
||
3 -4.86210910 4.81510779 0.20741242 0.00000000 0.00000000
|
||
4 0.64145829 -0.44091281 -0.07621956 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.34596245 0.85427806
|
||
6 0.00000000 0.00000000 0.00000000 0.85427806 1.34596245
|
||
7 0.02148355 0.05800361 1.58252913 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.10847136 -3.24233044
|
||
9 0.00000000 0.00000000 0.00000000 -3.24233044 -5.10847136
|
||
10 -0.07375085 -0.21135157 -5.99206980 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.96918330 0.61513754
|
||
12 0.00000000 0.00000000 0.00000000 0.61513754 0.96918330
|
||
13 0.10235395 0.08460922 1.09403327 0.00000000 0.00000000
|
||
14 0.04057085 -0.04494390 -0.00007882 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00107770 -0.00068402
|
||
17 0.04057085 -0.04494390 -0.00007882 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00068402 -0.00107770
|
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55 0.00000000 0.00000000 0.00234820 -0.37138291 -0.00037490
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57 -0.42167590 -0.01310628 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.00234820 0.37138291 0.00037490
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59 0.01310628 -0.42167590 0.00000000 0.00000000 0.00000000
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61 -0.00157152 -0.00004885 0.00000000 0.00000000 0.00000000
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62 0.00002184 -0.00070281 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.00000004 0.00000640 0.00000001
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64 -0.00070281 -0.00002184 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000739 0.00000005 -0.00000738
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68 0.00000000 0.00000000 0.00000004 -0.00000640 -0.00000001
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69 0.00002152 -0.00069242 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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2 0.00000000 0.00000000 0.00000000 0.04456721 -0.07633251
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3 0.00000000 0.00000000 0.00000000 0.00635800 -0.01329222
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4 0.00000000 0.00000000 0.00000000 0.04592422 -0.08303201
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5 0.00000000 0.00241832 -0.00048554 0.00000000 0.00000000
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8 0.00000000 -0.00522859 0.00104978 0.00000000 0.00000000
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9 0.00000000 -0.00104978 -0.00522859 0.00000000 0.00000000
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11 0.00000000 0.00134705 -0.00027046 0.00000000 0.00000000
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12 0.00000000 0.00027046 0.00134705 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00705678 -0.02104090
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14 0.76227141 0.00000000 0.00000000 -0.43319376 -0.43142549
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15 0.00091978 0.00000000 0.00000000 0.00000000 0.00000000
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20 -0.37139141 0.00000000 0.00000000 0.21491140 0.20562608
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22 0.00000000 0.41366346 -0.08305387 0.00000000 0.00000000
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23 0.37139141 0.00000000 0.00000000 0.21491140 0.20562608
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24 0.00000000 0.08305387 0.41366346 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 -0.41791228 -0.42840194
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26 0.00000000 0.00168736 -0.00033878 0.00000000 0.00000000
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27 0.00000000 0.00015151 0.00075461 0.00000000 0.00000000
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28 -0.00000661 0.00000000 0.00000000 0.00387666 -0.01158656
|
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29 0.00000000 0.00075461 -0.00015151 0.00000000 0.00000000
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30 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00076995 -0.00015459 0.00000000 0.00000000
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32 0.00000000 0.00033878 0.00168736 0.00000000 0.00000000
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33 0.00000661 0.00000000 0.00000000 0.00387666 -0.01158656
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34 0.00000000 0.00015459 0.00076995 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00837334 -0.02660455
|
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36 0.00000000 0.00000000 0.00000000 -0.08917650 -0.15311701
|
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37 0.00000000 0.00000000 0.00000000 0.04456146 0.07633588
|
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38 0.00000000 0.00000000 0.00000000 0.00635702 0.01329272
|
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39 0.00000000 0.00000000 0.00000000 0.04591796 0.08303548
|
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40 0.00000000 -0.00242136 0.00048615 0.00000000 0.00000000
|
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41 0.00000000 -0.00048615 -0.00242136 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 -0.01433213 -0.03351797
|
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43 0.00000000 0.00523501 -0.00105107 0.00000000 0.00000000
|
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44 0.00000000 0.00105107 0.00523501 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.02830438 0.07795530
|
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46 0.00000000 -0.00134879 0.00027080 0.00000000 0.00000000
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47 0.00000000 -0.00027080 -0.00134879 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 -0.00705519 -0.02104142
|
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49 -0.73635427 0.00000000 0.00000000 -0.43322632 0.43139280
|
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50 -0.00088851 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.84786777 0.17023186 0.00000000 0.00000000
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52 0.73635427 0.00000000 0.00000000 -0.43322632 0.43139280
|
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53 0.00000000 -0.17023186 -0.84786777 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.86493527 -0.86685665
|
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55 0.35876419 0.00000000 0.00000000 0.21492692 -0.20560987
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56 0.00043290 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.41311178 -0.08294310 0.00000000 0.00000000
|
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58 -0.35876419 0.00000000 0.00000000 0.21492692 -0.20560987
|
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59 0.00000000 0.08294310 0.41311178 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 -0.41794461 0.42837040
|
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61 0.00000000 -0.00168937 0.00033919 0.00000000 0.00000000
|
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62 0.00000000 -0.00015169 -0.00075551 0.00000000 0.00000000
|
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63 -0.00000639 0.00000000 0.00000000 -0.00387580 -0.01158682
|
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64 0.00000000 -0.00075551 0.00015169 0.00000000 0.00000000
|
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65 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00077082 0.00015476 0.00000000 0.00000000
|
||
67 0.00000000 -0.00033919 -0.00168937 0.00000000 0.00000000
|
||
68 0.00000639 0.00000000 0.00000000 -0.00387580 -0.01158682
|
||
69 0.00000000 -0.00015476 -0.00077082 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00837139 -0.02660510
|
||
61 62 63 64 65
|
||
1 -10.53077461 10.40192503 1.29343579 0.00000000 0.00000000
|
||
2 2.40147851 -2.32357018 -0.28388823 0.00000000 0.00000000
|
||
3 6.95322907 -6.91167555 -0.83568926 0.00000000 0.00000000
|
||
4 2.80199089 -2.72117776 -0.36413001 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.76707406 0.58421324
|
||
6 0.00000000 0.00000000 0.00000000 -0.58421324 0.76707406
|
||
7 0.12246896 -0.06850176 0.90476313 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.08731338 -3.87456182
|
||
9 0.00000000 0.00000000 0.00000000 3.87456182 -5.08731338
|
||
10 -0.81920543 0.53585154 -6.16287091 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.37437155 0.28512607
|
||
12 0.00000000 0.00000000 0.00000000 -0.28512607 0.37437155
|
||
13 0.07165777 -0.01661255 0.43360614 0.00000000 0.00000000
|
||
14 0.41188798 -0.41786066 -0.06095979 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00074470 0.00056718
|
||
17 0.41188798 -0.41786066 -0.06095979 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00056718 0.00074470
|
||
19 0.40404974 -0.43039121 -0.05041401 0.00000000 0.00000000
|
||
20 -0.69097200 0.68217044 0.08659522 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00059861 -0.00045591
|
||
23 -0.69097200 0.68217044 0.08659522 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00045591 -0.00059861
|
||
25 -0.68280529 0.69438273 0.07796948 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.85485195 2.17429113
|
||
27 0.00000000 0.00000000 0.00000000 -0.97237256 1.27672861
|
||
28 0.20426671 -0.14113356 1.55646999 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.27672861 0.97237256
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.27662086 0.97229050
|
||
32 0.00000000 0.00000000 0.00000000 -2.17429113 2.85485195
|
||
33 0.20426671 -0.14113356 1.55646999 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.97229050 1.27662086
|
||
35 0.45789661 -0.31375983 3.47881299 0.00000000 0.00000000
|
||
36 -10.53095526 -10.40174315 1.29343031 0.00000000 0.00000000
|
||
37 2.40151885 2.32352868 -0.28388692 0.00000000 0.00000000
|
||
38 6.95334914 6.91155547 -0.83568593 0.00000000 0.00000000
|
||
39 2.80203814 2.72112938 -0.36412839 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.76709241 0.58422722
|
||
41 0.00000000 0.00000000 0.00000000 -0.58422722 0.76709241
|
||
42 -0.12247009 -0.06849893 -0.90476611 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.08743400 -3.87465369
|
||
44 0.00000000 0.00000000 0.00000000 3.87465369 -5.08743400
|
||
45 0.81921433 0.53583249 6.16288965 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.37438053 0.28513292
|
||
47 0.00000000 0.00000000 0.00000000 -0.28513292 0.37438053
|
||
48 -0.07165803 -0.01661096 -0.43360763 0.00000000 0.00000000
|
||
49 0.41189524 0.41785356 -0.06095956 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00074468 -0.00056716
|
||
52 0.41189524 0.41785356 -0.06095956 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00056716 -0.00074468
|
||
54 0.40405722 0.43038423 -0.05041383 0.00000000 0.00000000
|
||
55 -0.69098385 -0.68215851 0.08659490 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00059860 0.00045590
|
||
58 -0.69098385 -0.68215851 0.08659490 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00045590 0.00059860
|
||
60 -0.68281736 -0.69437094 0.07796919 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.85491951 2.17434259
|
||
62 0.00000000 0.00000000 0.00000000 -0.97239557 1.27675882
|
||
63 -0.20426906 -0.14112879 -1.55647463 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.27675882 0.97239557
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.27665108 0.97231351
|
||
67 0.00000000 0.00000000 0.00000000 -2.17434259 2.85491951
|
||
68 -0.20426906 -0.14112879 -1.55647463 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.97231351 1.27665108
|
||
70 -0.45790183 -0.31374915 -3.47882338 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.99486551 -53.98473891 54.40320493
|
||
2 0.00000000 0.00000000 -0.17962855 26.17889083 -26.34190529
|
||
3 0.00000000 0.00000000 -0.77019023 31.79561639 -32.14734558
|
||
4 0.00000000 0.00000000 -0.19214725 15.22036784 -15.21769891
|
||
5 -0.46310086 0.86550554 0.00000000 0.00000000 0.00000000
|
||
6 0.86550554 0.46310086 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.08061722 0.00537294 0.06475783
|
||
8 3.04525782 -5.69138980 0.00000000 0.00000000 0.00000000
|
||
9 -5.69138980 -3.04525782 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.78333110 -0.01748928 -0.23998017
|
||
11 -0.22688863 0.42404016 0.00000000 0.00000000 0.00000000
|
||
12 0.42404016 0.22688863 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.54684252 0.02997691 0.07303580
|
||
14 0.00000000 0.00000000 -0.03946260 -3.49987927 3.52359979
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00044682 -0.00083507 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.03946260 -3.49987927 3.52359979
|
||
18 -0.00083507 -0.00044682 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.05814793 -3.50578010 3.51442819
|
||
20 0.00000000 0.00000000 0.07618781 -3.26259413 3.29492454
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00035982 0.00067247 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.07618781 -3.26259413 3.29492454
|
||
24 0.00067247 0.00035982 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.09211372 -3.25040148 3.31254409
|
||
26 -1.70561973 3.18769290 0.00000000 0.00000000 0.00000000
|
||
27 1.42557960 0.76277633 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.67936932 0.00012373 0.04489664
|
||
29 -0.76277633 1.42557960 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.76284060 1.42569973 0.00000000 0.00000000 0.00000000
|
||
32 3.18769290 1.70561973 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.67936932 0.00012373 0.04489664
|
||
34 1.42569973 0.76284060 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.75799698 0.00180444 0.10276958
|
||
36 0.00000000 0.00000000 -0.99486143 -53.98477615 -54.40316799
|
||
37 0.00000000 0.00000000 0.17962767 26.17890885 26.34188738
|
||
38 0.00000000 0.00000000 0.77018759 31.79563840 32.14732383
|
||
39 0.00000000 0.00000000 0.19214611 15.22037825 15.21768850
|
||
40 0.46309019 -0.86548560 0.00000000 0.00000000 0.00000000
|
||
41 -0.86548560 -0.46309019 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.08061482 -0.00537290 0.06475783
|
||
43 -3.04518703 5.69125751 0.00000000 0.00000000 0.00000000
|
||
44 5.69125751 3.04518703 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.78331468 0.01748914 -0.23998017
|
||
46 0.22688342 -0.42403043 0.00000000 0.00000000 0.00000000
|
||
47 -0.42403043 -0.22688342 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.54684136 -0.02997686 0.07303582
|
||
49 0.00000000 0.00000000 0.03946241 -3.49988168 -3.52359740
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00044683 -0.00083510 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.03946241 -3.49988168 -3.52359740
|
||
53 -0.00083510 -0.00044683 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.05814777 -3.50578250 -3.51442579
|
||
55 0.00000000 0.00000000 -0.07618754 -3.26259638 -3.29492231
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00035983 0.00067249 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.07618754 -3.26259638 -3.29492231
|
||
59 0.00067249 0.00035983 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.09211348 -3.25040375 -3.31254186
|
||
61 1.70558000 -3.18761865 0.00000000 0.00000000 0.00000000
|
||
62 -1.42554640 -0.76275856 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.67936517 -0.00012371 0.04489664
|
||
64 0.76275856 -1.42554640 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.76282284 -1.42566653 0.00000000 0.00000000 0.00000000
|
||
67 -3.18761865 -1.70558000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.67936517 -0.00012371 0.04489664
|
||
69 -1.42566653 -0.76282284 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.75798770 -0.00180438 0.10276958
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49235974 -0.53744813 -0.07947468 0.01061211 0.04908304
|
||
2 0.01195184 -0.01580619 0.23393199 0.27704288 0.04655635
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64 0.00000000 -0.00077074 -0.00014510 0.00000000 0.00000000
|
||
65 0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00078727 -0.00014821 0.00000000 0.00000000
|
||
67 0.00000000 -0.00032445 0.00172342 0.00000000 0.00000000
|
||
68 -0.00000727 0.00000000 0.00000000 0.00394074 -0.01171311
|
||
69 0.00000000 -0.00014821 0.00078727 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00850957 -0.02687864
|
||
61 62 63 64 65
|
||
1 -10.32027356 10.36816741 -2.41531921 0.00000000 0.00000000
|
||
2 2.34997895 -2.31214756 0.53863946 0.00000000 0.00000000
|
||
3 6.80202266 -6.87228550 1.57334374 0.00000000 0.00000000
|
||
4 2.74640843 -2.71672707 0.66296640 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.75740237 0.57585739
|
||
6 0.00000000 0.00000000 0.00000000 -0.57585739 0.75740237
|
||
7 0.21606494 -0.08983840 -0.87430571 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.06023949 -3.84732928
|
||
9 0.00000000 0.00000000 0.00000000 3.84732928 -5.06023949
|
||
10 -1.46801377 0.67412682 6.00332817 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.37188563 0.28274679
|
||
12 0.00000000 0.00000000 0.00000000 -0.28274679 0.37188563
|
||
13 0.11697839 -0.02792875 -0.42033234 0.00000000 0.00000000
|
||
14 0.40390643 -0.41804577 0.10506913 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00073830 0.00056134
|
||
17 0.40390643 -0.41804577 0.10506913 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00056134 0.00073830
|
||
19 0.39737821 -0.42994197 0.09386121 0.00000000 0.00000000
|
||
20 -0.67083712 0.67352823 -0.15871186 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00059175 -0.00044991
|
||
23 -0.67083712 0.67352823 -0.15871186 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00044991 -0.00059175
|
||
25 -0.66374896 0.68521569 -0.14936857 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 2.84139167 2.16032648
|
||
27 0.00000000 0.00000000 0.00000000 -0.96612737 1.27070899
|
||
28 0.36838045 -0.17540552 -1.51737871 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.27070899 0.96612737
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.27060322 0.96604696
|
||
32 0.00000000 0.00000000 0.00000000 -2.16032648 2.84139167
|
||
33 0.36838045 -0.17540552 -1.51737871 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.96604696 1.27060322
|
||
35 0.82468508 -0.39047487 -3.39131186 0.00000000 0.00000000
|
||
36 -10.32048254 -10.36797575 -2.41525211 0.00000000 0.00000000
|
||
37 2.35002555 2.31210383 0.53862438 0.00000000 0.00000000
|
||
38 6.80216121 6.87215908 1.57329963 0.00000000 0.00000000
|
||
39 2.74646319 2.71667620 0.66294860 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.75742339 0.57587337
|
||
41 0.00000000 0.00000000 0.00000000 -0.57587337 0.75742339
|
||
42 -0.21606686 -0.08982807 0.87430971 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.06037859 -3.84743504
|
||
44 0.00000000 0.00000000 0.00000000 3.84743504 -5.06037859
|
||
45 1.46802798 0.67405616 -6.00335409 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.37189598 0.28275466
|
||
47 0.00000000 0.00000000 0.00000000 -0.28275466 0.37189598
|
||
48 -0.11697901 -0.02792352 0.42033425 0.00000000 0.00000000
|
||
49 0.40391486 0.41803835 0.10506641 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00073828 -0.00056132
|
||
52 0.40391486 0.41803835 0.10506641 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00056132 -0.00073828
|
||
54 0.39738688 0.42993460 0.09385849 0.00000000 0.00000000
|
||
55 -0.67085071 -0.67351580 -0.15870754 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00059173 0.00044990
|
||
58 -0.67085071 -0.67351580 -0.15870754 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00044990 0.00059173
|
||
60 -0.66376278 -0.68520333 -0.14936423 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.84146962 2.16038575
|
||
62 0.00000000 0.00000000 0.00000000 -0.96615388 1.27074385
|
||
63 -0.36838414 -0.17538771 1.51738518 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.27074385 0.96615388
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.27063808 0.96607346
|
||
67 0.00000000 0.00000000 0.00000000 -2.16038575 2.84146962
|
||
68 -0.36838414 -0.17538771 1.51738518 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.96607346 1.27063808
|
||
70 -0.82469328 -0.39043504 3.39132633 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.21120064 -53.98649055 54.40502382
|
||
2 0.00000000 0.00000000 0.22763461 26.17908557 -26.34212035
|
||
3 0.00000000 0.00000000 0.91133630 31.79592957 -32.14770709
|
||
4 0.00000000 0.00000000 0.24963564 15.22099268 -15.21835212
|
||
5 -0.48339338 0.83951812 0.00000000 0.00000000 0.00000000
|
||
6 0.83951812 0.48339338 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.06547484 0.00537868 0.06474506
|
||
8 3.20176909 -5.56057098 0.00000000 0.00000000 0.00000000
|
||
9 -5.56057098 -3.20176909 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.73019505 -0.01749954 -0.23994046
|
||
11 -0.23823157 0.41374113 0.00000000 0.00000000 0.00000000
|
||
12 0.41374113 0.23823157 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.54237992 0.02997707 0.07302157
|
||
14 0.00000000 0.00000000 0.04838704 -3.49978412 3.52350501
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00046725 -0.00081149 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.04838704 -3.49978412 3.52350501
|
||
18 -0.00081149 -0.00046725 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06715158 -3.50568987 3.51432866
|
||
20 0.00000000 0.00000000 -0.08956805 -3.26235170 3.29468928
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00037548 0.00065209 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.08956805 -3.26235170 3.29468928
|
||
24 0.00065209 0.00037548 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.10556921 -3.25015424 3.31230997
|
||
26 -1.79437593 3.11632552 0.00000000 0.00000000 0.00000000
|
||
27 1.39366314 0.80246931 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.66706070 0.00012435 0.04488903
|
||
29 -0.80246931 1.39366314 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.80253601 1.39377897 0.00000000 0.00000000 0.00000000
|
||
32 3.11632552 1.79437593 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.66706070 0.00012435 0.04488903
|
||
34 1.39377897 0.80253601 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.73047299 0.00180918 0.10275474
|
||
36 0.00000000 0.00000000 1.21119396 -53.98652914 -54.40498554
|
||
37 0.00000000 0.00000000 -0.22763315 26.17910425 26.34210178
|
||
38 0.00000000 0.00000000 -0.91133197 31.79595237 32.14768455
|
||
39 0.00000000 0.00000000 -0.24963380 15.22100348 15.21834133
|
||
40 0.48338047 -0.83949572 0.00000000 0.00000000 0.00000000
|
||
41 -0.83949572 -0.48338047 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.06547210 -0.00537864 0.06474506
|
||
43 -3.20168282 5.56042115 0.00000000 0.00000000 0.00000000
|
||
44 5.56042115 3.20168282 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.73017615 0.01749939 -0.23994045
|
||
46 0.23822523 -0.41373012 0.00000000 0.00000000 0.00000000
|
||
47 -0.41373012 -0.23822523 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.54237860 -0.02997702 0.07302159
|
||
49 0.00000000 0.00000000 -0.04838673 -3.49978662 -3.52350252
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00046727 -0.00081152 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.04838673 -3.49978662 -3.52350252
|
||
53 -0.00081152 -0.00046727 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.06715131 -3.50569236 -3.51432617
|
||
55 0.00000000 0.00000000 0.08956761 -3.26235404 -3.29468697
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00037549 0.00065212 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.08956761 -3.26235404 -3.29468697
|
||
59 0.00065212 0.00037549 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.10556881 -3.25015659 -3.31230766
|
||
61 1.79432749 -3.11624139 0.00000000 0.00000000 0.00000000
|
||
62 -1.39362552 -0.80244765 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.66705592 -0.00012432 0.04488903
|
||
64 0.80244765 -1.39362552 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.80251434 -1.39374135 0.00000000 0.00000000 0.00000000
|
||
67 -3.11624139 -1.79432749 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.66705592 -0.00012432 0.04488903
|
||
69 -1.39374135 -0.80251434 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.73046230 -0.00180912 0.10275473
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50577961
|
||
2 -0.49419616
|
||
3 0.22451132
|
||
4 0.26269453
|
||
5 0.44111382
|
||
6 0.47279817
|
||
7 0.47279817
|
||
8 0.48393307
|
||
9 0.48393307
|
||
10 0.55230098
|
||
11 1.12782084
|
||
12 1.12903151
|
||
13 1.76372764
|
||
14 1.81668099
|
||
15 1.81668099
|
||
16 1.83463098
|
||
17 1.83463098
|
||
18 1.92345207
|
||
19 2.06807871
|
||
20 2.06807871
|
||
21 2.06823963
|
||
22 2.06823963
|
||
23 2.06825262
|
||
24 2.06825262
|
||
25 2.06843411
|
||
26 2.06843411
|
||
27 2.07001062
|
||
28 2.08150060
|
||
29 3.04613820
|
||
30 3.07072327
|
||
31 4.37410487
|
||
32 4.42199194
|
||
33 4.42199194
|
||
34 4.44009879
|
||
35 4.44009879
|
||
36 4.53510569
|
||
37 6.05518051
|
||
38 6.05518051
|
||
39 6.05518266
|
||
40 6.05518266
|
||
41 6.05518968
|
||
42 6.05518968
|
||
43 6.05518997
|
||
44 6.05518997
|
||
45 6.05520139
|
||
46 6.05520139
|
||
47 6.05520155
|
||
48 6.05520155
|
||
49 6.05525322
|
||
50 6.05536365
|
||
51 8.12102026
|
||
52 8.12102026
|
||
53 8.12110337
|
||
54 8.12110337
|
||
55 8.12110940
|
||
56 8.12110940
|
||
57 8.12117674
|
||
58 8.12117674
|
||
59 8.12176963
|
||
60 8.12453944
|
||
61 9.63385572
|
||
62 9.64771609
|
||
63 9.67307282
|
||
64 9.69601878
|
||
65 9.69601878
|
||
66 9.70495250
|
||
67 9.70495250
|
||
68 9.75214331
|
||
69 22.30243604
|
||
70 22.56527236
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03127780
|
||
2 0.06482345
|
||
3 0.34917859
|
||
4 0.36175873
|
||
5 0.50583705
|
||
6 0.53887571
|
||
7 0.53887571
|
||
8 0.55057647
|
||
9 0.55057647
|
||
10 0.62210398
|
||
11 1.22292215
|
||
12 1.22356764
|
||
13 1.83463757
|
||
14 1.88587965
|
||
15 1.88587965
|
||
16 1.90333479
|
||
17 1.90333479
|
||
18 1.98873056
|
||
19 2.11292624
|
||
20 2.11292624
|
||
21 2.11305911
|
||
22 2.11305911
|
||
23 2.11307039
|
||
24 2.11307039
|
||
25 2.11322394
|
||
26 2.11322394
|
||
27 2.11497360
|
||
28 2.12703228
|
||
29 3.12212970
|
||
30 3.14620210
|
||
31 4.42333375
|
||
32 4.47038373
|
||
33 4.47038373
|
||
34 4.48818609
|
||
35 4.48818609
|
||
36 4.58169349
|
||
37 6.08691116
|
||
38 6.08691116
|
||
39 6.08691133
|
||
40 6.08691133
|
||
41 6.08691984
|
||
42 6.08691984
|
||
43 6.08692001
|
||
44 6.08692001
|
||
45 6.08693286
|
||
46 6.08693286
|
||
47 6.08693304
|
||
48 6.08693304
|
||
49 6.08698479
|
||
50 6.08708885
|
||
51 8.16520957
|
||
52 8.16520957
|
||
53 8.16528919
|
||
54 8.16528919
|
||
55 8.16529478
|
||
56 8.16529478
|
||
57 8.16535868
|
||
58 8.16535868
|
||
59 8.16596318
|
||
60 8.16869029
|
||
61 9.69537141
|
||
62 9.70937363
|
||
63 9.71701054
|
||
64 9.73915533
|
||
65 9.73915533
|
||
66 9.74798977
|
||
67 9.74798977
|
||
68 9.79487846
|
||
69 22.31444258
|
||
70 22.57733738
|
||
|
||
Total CPU time for UHF = 1.212 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.156 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 | 0.736938 | 20.053094 |
|
||
| 2 | 0.744076 | 20.247345 |
|
||
| 3 | 0.790406 | 21.508049 |
|
||
| 4 | 0.797211 | 21.693229 |
|
||
| 5 | 0.957517 | 26.055357 |
|
||
| 6 | 0.972310 | 26.457901 |
|
||
| 7 | 0.976301 | 26.566500 |
|
||
| 8 | 0.976301 | 26.566500 |
|
||
| 9 | 0.978382 | 26.623122 |
|
||
| 10 | 0.978382 | 26.623122 |
|
||
| 11 | 1.041161 | 28.331434 |
|
||
| 12 | 1.041161 | 28.331434 |
|
||
| 13 | 1.044811 | 28.430758 |
|
||
| 14 | 1.044811 | 28.430758 |
|
||
| 15 | 1.090635 | 29.677686 |
|
||
| 16 | 1.094789 | 29.790713 |
|
||
| 17 | 1.628300 | 44.308295 |
|
||
| 18 | 1.628319 | 44.308821 |
|
||
| 19 | 1.705583 | 46.411289 |
|
||
| 20 | 1.705635 | 46.412683 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.762964 0.851112| 0.020015 -0.699972| 0.964644 0.983890| -13.743656 0.162417|
|
||
| 2| -13.447762 1.763936| 0.009181 -0.824940| 0.964347 0.980807| -13.438909 0.954830|
|
||
| 3| 6.109264 9.501633| -0.161285 -1.062017| 0.993775 0.967586| 5.948983 8.474041|
|
||
| 4| 7.148282 9.843956| -0.135220 -0.906386| 0.994947 0.971740| 7.013745 8.963185|
|
||
| 5| 12.003318 13.764527| -0.261494 -0.542630| 0.991364 0.979245| 11.744082 13.233160|
|
||
| 6| 12.865494 14.663555| -0.281657 -0.561892| 0.990870 0.979039| 12.586408 14.113441|
|
||
| 7| 12.865494 14.663555| -0.281657 -0.561892| 0.990870 0.979039| 12.586408 14.113441|
|
||
| 8| 13.168490 14.981949| -0.290545 -0.576469| 0.990578 0.978283| 12.880682 14.417999|
|
||
| 9| 13.168490 14.981949| -0.290545 -0.576469| 0.990578 0.978283| 12.880682 14.417999|
|
||
| 10| 15.028875 16.928311| -0.348455 -0.691786| 0.988471 0.968257| 14.684437 16.258485|
|
||
| 11| 30.689568 33.277407| -0.569296 -0.430662| 0.813275 0.617716| 30.226574 33.011380|
|
||
| 12| 30.722512 33.294971| -0.558524 -0.495449| 0.824597 0.584102| 30.261955 33.005579|
|
||
| 13| 47.993474 49.923031| -0.719969 -0.863089| 0.941656 0.922923| 47.315510 49.126467|
|
||
| 14| 49.434408 51.317399| -0.829920 -1.018599| 0.949125 0.933238| 48.646710 50.366805|
|
||
| 15| 49.434408 51.317399| -0.829920 -1.018599| 0.949125 0.933238| 48.646710 50.366805|
|
||
| 16| 49.922852 51.792378| -0.859170 -1.057063| 0.947122 0.931442| 49.109113 50.807785|
|
||
| 17| 49.922852 51.792378| -0.859170 -1.057063| 0.947122 0.931442| 49.109113 50.807785|
|
||
| 18| 52.339797 54.116115| -1.002263 -1.191957| 0.660387 0.812730| 51.677915 53.147376|
|
||
| 19| 56.275288 57.495652| -0.556850 -0.651362| 0.947706 0.946891| 55.747558 56.878882|
|
||
| 20| 56.275288 57.495652| -0.556850 -0.651362| 0.947706 0.946891| 55.747558 56.878882|
|
||
| 21| 56.279667 57.499267| -0.558734 -0.658752| 0.955736 0.950973| 55.745665 56.872812|
|
||
| 22| 56.279667 57.499267| -0.558734 -0.658752| 0.955736 0.950973| 55.745665 56.872812|
|
||
| 23| 56.280021 57.499574| -0.557712 -0.657642| 0.955669 0.950897| 55.747033 56.874224|
|
||
| 24| 56.280021 57.499574| -0.557712 -0.657642| 0.955669 0.950897| 55.747033 56.874224|
|
||
| 25| 56.284959 57.503752| -0.546471 -0.642001| 0.949561 0.947020| 55.766051 56.895764|
|
||
| 26| 56.284959 57.503752| -0.546471 -0.642001| 0.949561 0.947020| 55.766051 56.895764|
|
||
| 27| 56.327858 57.551363| -0.564536 -0.662376| 0.910853 0.931935| 55.813649 56.934072|
|
||
| 28| 56.640516 57.879496| -0.624600 -0.722703| 0.831608 0.915204| 56.121094 57.218076|
|
||
| 29| 82.889643 84.957476| 0.967274 0.639764| 0.445749 0.561333| 83.320804 85.316597|
|
||
| 30| 83.558636 85.612520| 0.600452 0.347150| 0.616497 0.654520| 83.928813 85.839737|
|
||
| 31| 119.025456 120.365042| -0.552898 -0.572728| 0.819968 0.857885| 118.572097 119.873707|
|
||
| 32| 120.328530 121.645337| -0.691740 -0.737758| 0.793372 0.854966| 119.779722 121.014579|
|
||
| 33| 120.328530 121.645337| -0.691740 -0.737758| 0.793372 0.854966| 119.779722 121.014579|
|
||
| 34| 120.821242 122.129764| -0.676064 -0.782312| 0.750310 0.815492| 120.313984 121.491795|
|
||
| 35| 120.821242 122.129764| -0.676064 -0.782312| 0.750310 0.815492| 120.313984 121.491795|
|
||
| 36| 123.406512 124.674230| -0.807613 -0.863044| 0.810915 0.884111| 122.751607 123.911203|
|
||
| 37| 164.769854 165.633289| -0.761750 -0.800185| 0.959738 0.957782| 164.038774 164.866886|
|
||
| 38| 164.769854 165.633289| -0.761750 -0.800185| 0.959738 0.957782| 164.038774 164.866886|
|
||
| 39| 164.769913 165.633294| -0.761852 -0.800191| 0.959773 0.957787| 164.038708 164.866882|
|
||
| 40| 164.769913 165.633294| -0.761852 -0.800191| 0.959773 0.957787| 164.038708 164.866882|
|
||
| 41| 164.770104 165.633525| -0.762385 -0.800810| 0.960038 0.957914| 164.038185 164.866418|
|
||
| 42| 164.770104 165.633525| -0.762385 -0.800810| 0.960038 0.957914| 164.038185 164.866418|
|
||
| 43| 164.770112 165.633530| -0.762391 -0.800810| 0.960038 0.957914| 164.038188 164.866423|
|
||
| 44| 164.770112 165.633530| -0.762391 -0.800810| 0.960038 0.957914| 164.038188 164.866423|
|
||
| 45| 164.770422 165.633880| -0.762734 -0.801191| 0.960085 0.957963| 164.038133 164.866369|
|
||
| 46| 164.770422 165.633880| -0.762734 -0.801191| 0.960085 0.957963| 164.038133 164.866369|
|
||
| 47| 164.770427 165.633885| -0.762734 -0.801191| 0.960085 0.957963| 164.038138 164.866374|
|
||
| 48| 164.770427 165.633885| -0.762734 -0.801191| 0.960085 0.957963| 164.038138 164.866374|
|
||
| 49| 164.771833 165.635293| -0.761252 -0.799828| 0.959842 0.957661| 164.041151 164.869328|
|
||
| 50| 164.774838 165.638125| -0.761700 -0.800144| 0.959535 0.957589| 164.043960 164.871916|
|
||
| 51| 220.984217 222.186670| -2.225715 -2.320691| 0.864584 0.857383| 219.059900 220.196949|
|
||
| 52| 220.984217 222.186670| -2.225715 -2.320691| 0.864584 0.857383| 219.059900 220.196949|
|
||
| 53| 220.986479 222.188836| -2.233815 -2.328775| 0.866005 0.859222| 219.051983 220.187901|
|
||
| 54| 220.986479 222.188836| -2.233815 -2.328775| 0.866005 0.859222| 219.051983 220.187901|
|
||
| 55| 220.986643 222.188988| -2.233803 -2.328762| 0.866002 0.859219| 219.052166 220.188072|
|
||
| 56| 220.986643 222.188988| -2.233803 -2.328762| 0.866002 0.859219| 219.052166 220.188072|
|
||
| 57| 220.988475 222.190727| -2.226230 -2.321281| 0.864638 0.857519| 219.063592 220.200184|
|
||
| 58| 220.988475 222.190727| -2.226230 -2.321281| 0.864638 0.857519| 219.063592 220.200184|
|
||
| 59| 221.004609 222.207176| -2.227256 -2.323650| 0.858893 0.852967| 219.091635 220.225178|
|
||
| 60| 221.079979 222.281385| -2.234237 -2.329730| 0.861923 0.855773| 219.154238 220.287666|
|
||
| 61| 262.150567 263.824494| -2.689783 -2.806942| 0.838292 0.864908| 259.895743 261.396746|
|
||
| 62| 262.527727 264.205514| -2.757087 -2.904084| 0.869935 0.874512| 260.129239 261.665856|
|
||
| 63| 263.217718 264.413325| -1.647931 -1.759246| 0.931409 0.924019| 261.682820 262.787748|
|
||
| 64| 263.842110 265.015915| -1.695250 -1.762893| 0.929621 0.926427| 262.266170 263.382723|
|
||
| 65| 263.842110 265.015915| -1.695250 -1.762893| 0.929621 0.926427| 262.266170 263.382723|
|
||
| 66| 264.085209 265.256313| -1.712208 -1.780414| 0.928730 0.925457| 262.495030 263.608617|
|
||
| 67| 264.085209 265.256313| -1.712208 -1.780414| 0.928730 0.925457| 262.495030 263.608617|
|
||
| 68| 265.369336 266.532219| -1.792111 -1.869927| 0.918787 0.915096| 263.722767 264.821055|
|
||
| 69| 606.880196 607.206911| -0.875809 -0.879077| 0.971104 0.970881| 606.029695 606.353431|
|
||
| 70| 614.032337 614.360643| -1.175995 -1.181942| 0.946784 0.946232| 612.918924 613.242252|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.162417 eV
|
||
UG0W0 HOMO-LUMO gap : 0.162417 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028063 au
|
||
RPA@UG0W0 correlation energy: -0.028302 au
|
||
GM@UG0W0 total energy : -1.053933 au
|
||
GM@UG0W0 correlation energy: -0.054172 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023700 | 0.644897 |
|
||
| 2 | 0.024030 | 0.653882 |
|
||
| 3 | 0.362008 | 9.850747 |
|
||
| 4 | 0.362055 | 9.852011 |
|
||
| 5 | 0.457732 | 12.455511 |
|
||
| 6 | 0.458401 | 12.473721 |
|
||
| 7 | 0.579384 | 15.765842 |
|
||
| 8 | 0.582437 | 15.848924 |
|
||
| 9 | 0.598221 | 16.278411 |
|
||
| 10 | 0.598221 | 16.278411 |
|
||
| 11 | 0.598631 | 16.289579 |
|
||
| 12 | 0.598631 | 16.289579 |
|
||
| 13 | 0.704885 | 19.180900 |
|
||
| 14 | 0.705385 | 19.194492 |
|
||
| 15 | 0.876429 | 23.848850 |
|
||
| 16 | 0.876429 | 23.848850 |
|
||
| 17 | 0.876915 | 23.862079 |
|
||
| 18 | 0.876915 | 23.862079 |
|
||
| 19 | 0.882275 | 24.007929 |
|
||
| 20 | 0.886367 | 24.119270 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.644897 eV f = 0.0000 <S**2> = 0.0032
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.624504
|
||
1A -> 4B = -0.260830
|
||
2A -> 1B = -0.663241
|
||
2A -> 3B = 0.305326
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.653882 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.639147
|
||
1A -> 3B = -0.297169
|
||
2A -> 2B = 0.649792
|
||
2A -> 4B = 0.268176
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.850747 eV f = 0.0000 <S**2> = 0.2864
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.632066
|
||
1A -> 4B = -0.134887
|
||
2A -> 1B = 0.735076
|
||
2A -> 3B = 0.182414
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.852011 eV f = 0.0000 <S**2> = 0.2701
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.752056
|
||
1A -> 3B = 0.146675
|
||
2A -> 2B = -0.625272
|
||
2A -> 4B = -0.110040
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.455511 eV f = 0.0000 <S**2> = 0.9589
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.144783
|
||
1A -> 3B = -0.637247
|
||
1A -> 5B = -0.120079
|
||
2A -> 2B = -0.421698
|
||
2A -> 4B = 0.601608
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.473721 eV f = 0.0000 <S**2> = 0.9295
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.450114
|
||
1A -> 4B = -0.554268
|
||
2A -> 1B = 0.123936
|
||
2A -> 3B = 0.665151
|
||
2A -> 5B = 0.117139
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.765842 eV f = 0.0000 <S**2> = 0.9146
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.414903
|
||
1A -> 10B = 0.461525
|
||
2A -> 3B = -0.399540
|
||
2A -> 5B = 0.665774
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.848924 eV f = 0.0000 <S**2> = 0.9052
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.434932
|
||
1A -> 5B = -0.635076
|
||
2A -> 4B = 0.403830
|
||
2A -> 10B = -0.480536
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.278411 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.646020
|
||
1A -> 9B = -0.200230
|
||
2A -> 6B = -0.465407
|
||
2A -> 7B = 0.566160
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.278411 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.200230
|
||
1A -> 9B = 0.646020
|
||
2A -> 6B = 0.566160
|
||
2A -> 7B = 0.465407
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.289579 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.210838
|
||
1A -> 7B = 0.670170
|
||
2A -> 8B = -0.705385
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.289579 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.670170
|
||
1A -> 7B = 0.210838
|
||
2A -> 9B = 0.705385
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.180900 eV f = 0.0000 <S**2> = 0.8853
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.521867
|
||
1A -> 5B = 0.496561
|
||
2A -> 4B = 0.613651
|
||
2A -> 10B = 0.316519
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.194492 eV f = 0.0000 <S**2> = 0.8845
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.648647
|
||
1A -> 10B = -0.283893
|
||
2A -> 3B = -0.498124
|
||
2A -> 5B = -0.496102
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.848850 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.648030
|
||
1A -> 7B = 0.289673
|
||
2A -> 8B = 0.509088
|
||
2A -> 9B = 0.486733
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.848850 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.289673
|
||
1A -> 7B = -0.648030
|
||
2A -> 8B = -0.486733
|
||
2A -> 9B = 0.509088
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.862079 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.729288
|
||
2A -> 6B = 0.329983
|
||
2A -> 7B = -0.592762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.862079 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.729288
|
||
2A -> 6B = 0.592762
|
||
2A -> 7B = 0.329983
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.007929 eV f = 0.0000 <S**2> = 0.9960
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.106507
|
||
1A -> 5B = -0.568890
|
||
2A -> 10B = 0.810596
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.119270 eV f = 0.0000 <S**2> = 0.9954
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.833069
|
||
2A -> 3B = -0.110167
|
||
2A -> 5B = 0.534877
|
||
|
||
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 = -0.9997613605
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.523 seconds
|
||
|
||
Total CPU time for QuAcK = 17.709 seconds
|
||
|