2703 lines
197 KiB
Plaintext
2703 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.415234 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.9448630627
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------------------
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Nuclear repulsion energy = 1.0583544214
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
|
||
0.0898900000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
|
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
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Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
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Number of shells 20
|
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------------------
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|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.163 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9836700835 | -0.9030820107 | 1.000000 |
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| 2 | -1.0598667387 | -0.7821407122 | 0.031283 |
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||
| 3 | -1.0636074280 | -0.7629942593 | 0.014394 |
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||
| 4 | -1.0643455474 | -0.7596543172 | 0.007989 |
|
||
| 5 | -1.0645818111 | -0.7589947596 | 0.004601 |
|
||
| 6 | -1.0646628851 | -0.7588483627 | 0.002687 |
|
||
| 7 | -1.0646909967 | -0.7588127272 | 0.001578 |
|
||
| 8 | -1.0647007622 | -0.7588034228 | 0.000929 |
|
||
| 9 | -1.0647041558 | -0.7588008558 | 0.000547 |
|
||
| 10 | -1.0647053352 | -0.7588001148 | 0.000322 |
|
||
| 11 | -1.0647057451 | -0.7587998926 | 0.000190 |
|
||
| 12 | -1.0647058876 | -0.7587998238 | 0.000112 |
|
||
| 13 | -1.0647059371 | -0.7587998019 | 0.000066 |
|
||
| 14 | -1.0647059543 | -0.7587997947 | 0.000039 |
|
||
| 15 | -1.0647059603 | -0.7587997924 | 0.000023 |
|
||
| 16 | -1.0647059624 | -0.7587997916 | 0.000014 |
|
||
| 17 | -1.0647059631 | -0.7587997913 | 0.000008 |
|
||
| 18 | -1.0647059633 | -0.7587997912 | 0.000005 |
|
||
| 19 | -1.0647059634 | -0.7587997912 | 0.000003 |
|
||
| 20 | -1.0647059635 | -0.7587997912 | 0.000002 |
|
||
| 21 | -1.0647059635 | -0.7587997912 | 0.000001 |
|
||
| 22 | -1.0647059635 | -0.7587997912 | 0.000001 |
|
||
| 23 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
| 24 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
| 25 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
| 26 | -1.0647059635 | -0.7587997912 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -2.8818601761 au
|
||
One-electron a energy: -1.4409300880 au
|
||
One-electron b energy: -1.4409300880 au
|
||
Kinetic energy: 1.4560447098 au
|
||
Kinetic a energy: 0.7280223549 au
|
||
Kinetic b energy: 0.7280223549 au
|
||
Potential energy: -4.3379048858 au
|
||
Potential a energy: -2.1689524429 au
|
||
Potential b energy: -2.1689524429 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.7587997912 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.7587997912 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.5175995824 au
|
||
Hartree aa energy: 0.3793998956 au
|
||
Hartree ab energy: 0.7587997912 au
|
||
Hartree bb energy: 0.3793998956 au
|
||
Exchange energy: -0.7587997912 au
|
||
Exchange a energy: -0.3793998956 au
|
||
Exchange b energy: -0.3793998956 au
|
||
-------------------------------------------------
|
||
Electronic energy: -2.1230603849 au
|
||
Nuclear repulsion: 1.0583544214 au
|
||
UHF energy: -1.0647059635 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -18.561711 eV
|
||
UHF LUMO a energy: 4.474114 eV
|
||
UHF HOMOa-LUMOa gap: 23.035825 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -18.561711 eV
|
||
UHF LUMO b energy: 4.474114 eV
|
||
UHF HOMOb-LUMOb gap : 23.035825 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.000000
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.02978501 -0.27082979 -0.03618255 0.00000000 0.00000000
|
||
2 -0.05879571 0.39035418 -0.01808022 0.00000000 0.00000000
|
||
3 -0.27466760 4.64165644 -1.38545759 0.00000000 0.00000000
|
||
4 -0.24203975 -4.55071976 1.08466136 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.10517173 0.43458006
|
||
6 0.00000000 0.00000000 0.00000000 0.43458006 0.10517173
|
||
7 0.01330926 0.05168823 0.04434266 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490901
|
||
9 0.00000000 0.00000000 0.00000000 -1.56490901 -0.37872005
|
||
10 -0.01146888 0.15878628 -0.10906220 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.18868802 0.77967771
|
||
12 0.00000000 0.00000000 0.00000000 0.77967771 0.18868802
|
||
13 0.01030052 0.86007539 0.17668472 0.00000000 0.00000000
|
||
14 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00022449 -0.00092760
|
||
17 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00092760 -0.00022449
|
||
19 0.00368355 0.01142835 0.05164060 0.00000000 0.00000000
|
||
20 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00296320 0.01224422
|
||
23 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01224422 0.00296320
|
||
25 -0.00487555 -0.04967582 0.31583314 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.15459017 0.63878199
|
||
27 0.00000000 0.00000000 0.00000000 0.28567199 0.06913483
|
||
28 0.00317304 -0.00232031 0.02886929 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.06913483 0.28567199
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.07049129 0.29127703
|
||
32 0.00000000 0.00000000 0.00000000 0.63878199 0.15459017
|
||
33 0.00317304 -0.00232031 0.02886929 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.29127703 0.07049129
|
||
35 0.00700910 0.02791564 0.11791812 0.00000000 0.00000000
|
||
36 1.02978476 0.27082997 -0.03618258 0.00000000 0.00000000
|
||
37 -0.05879580 -0.39035422 -0.01808002 0.00000000 0.00000000
|
||
38 -0.27466789 -4.64165692 -1.38545549 0.00000000 0.00000000
|
||
39 -0.24203987 4.55072007 1.08465956 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.10517172 0.43458004
|
||
41 0.00000000 0.00000000 0.00000000 0.43458004 0.10517172
|
||
42 -0.01330927 0.05168821 -0.04434268 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490900
|
||
44 0.00000000 0.00000000 0.00000000 -1.56490900 -0.37872005
|
||
45 0.01146889 0.15878632 0.10906212 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.18868796 0.77967746
|
||
47 0.00000000 0.00000000 0.00000000 0.77967746 0.18868796
|
||
48 -0.01030051 0.86007528 -0.17668510 0.00000000 0.00000000
|
||
49 0.00079979 0.02258369 0.02034431 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00022449 0.00092761
|
||
52 0.00079979 0.02258369 0.02034431 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00092761 0.00022449
|
||
54 0.00368355 -0.01142833 0.05164060 0.00000000 0.00000000
|
||
55 0.00245720 0.15610524 0.17700017 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00296319 -0.01224418
|
||
58 0.00245720 0.15610524 0.17700017 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01224418 -0.00296319
|
||
60 -0.00487556 0.04967592 0.31583312 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.15459016 0.63878196
|
||
62 0.00000000 0.00000000 0.00000000 0.28567198 0.06913482
|
||
63 -0.00317304 -0.00232032 -0.02886929 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.06913482 0.28567198
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.07049128 0.29127701
|
||
67 0.00000000 0.00000000 0.00000000 0.63878196 0.15459016
|
||
68 -0.00317304 -0.00232032 -0.02886929 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.29127701 0.07049128
|
||
70 -0.00700910 0.02791559 -0.11791813 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.04392114 0.34648361 0.00000000 0.00000000 -1.79975999
|
||
2 1.86617835 -0.62510654 0.00000000 0.00000000 -0.46408172
|
||
3 16.26671025 -1.51015548 0.00000000 0.00000000 3.95258725
|
||
4 -4.59569221 0.48362394 0.00000000 0.00000000 -0.21471340
|
||
5 0.00000000 0.00000000 -0.39666613 0.05486059 0.00000000
|
||
6 0.00000000 0.00000000 0.05486059 0.39666613 0.00000000
|
||
7 0.07259541 0.29020811 0.00000000 0.00000000 -0.01382898
|
||
8 0.00000000 0.00000000 0.37293214 -0.05157807 0.00000000
|
||
9 0.00000000 0.00000000 -0.05157807 -0.37293214 0.00000000
|
||
10 0.91852429 -0.80012555 0.00000000 0.00000000 -0.12598787
|
||
11 0.00000000 0.00000000 -3.22221326 0.44564558 0.00000000
|
||
12 0.00000000 0.00000000 0.44564558 3.22221326 0.00000000
|
||
13 3.02131558 2.43828721 0.00000000 0.00000000 0.83803720
|
||
14 -0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.06708002 0.00927745 0.00000000
|
||
17 -0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
18 0.00000000 0.00000000 0.00927745 0.06708002 0.00000000
|
||
19 0.04167435 0.05532840 0.00000000 0.00000000 -0.16112626
|
||
20 -0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.73031754 0.10100597 0.00000000
|
||
23 -0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
24 0.00000000 0.00000000 0.10100597 0.73031754 0.00000000
|
||
25 0.01335850 0.78288761 0.00000000 0.00000000 -0.78354172
|
||
26 0.00000000 0.00000000 -0.48659489 0.06729811 0.00000000
|
||
27 0.00000000 0.00000000 0.03009663 0.21761185 0.00000000
|
||
28 -0.04893720 0.17679641 0.00000000 0.00000000 0.00082211
|
||
29 0.00000000 0.00000000 -0.21761185 0.03009663 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.32800783 0.04536485 0.00000000
|
||
32 0.00000000 0.00000000 0.06729811 0.48659489 0.00000000
|
||
33 -0.04893720 0.17679641 0.00000000 0.00000000 0.00082211
|
||
34 0.00000000 0.00000000 0.04536485 0.32800783 0.00000000
|
||
35 -0.01020973 0.53013177 0.00000000 0.00000000 -0.12476872
|
||
36 0.04392100 0.34648359 0.00000000 0.00000000 -1.79975975
|
||
37 -1.86617826 -0.62510711 0.00000000 0.00000000 -0.46408594
|
||
38 -16.26671050 -1.51015887 0.00000000 0.00000000 3.95256603
|
||
39 4.59569235 0.48362425 0.00000000 0.00000000 -0.21471224
|
||
40 0.00000000 0.00000000 0.39666619 -0.05486059 0.00000000
|
||
41 0.00000000 0.00000000 -0.05486059 -0.39666619 0.00000000
|
||
42 0.07259541 -0.29020810 0.00000000 0.00000000 0.01382903
|
||
43 0.00000000 0.00000000 -0.37293239 0.05157811 0.00000000
|
||
44 0.00000000 0.00000000 0.05157811 0.37293239 0.00000000
|
||
45 0.91852428 0.80012575 0.00000000 0.00000000 0.12598943
|
||
46 0.00000000 0.00000000 3.22221335 -0.44564559 0.00000000
|
||
47 0.00000000 0.00000000 -0.44564559 -3.22221335 0.00000000
|
||
48 3.02131577 -2.43828636 0.00000000 0.00000000 -0.83803159
|
||
49 0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.06708002 0.00927745 0.00000000
|
||
52 0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
53 0.00000000 0.00000000 0.00927745 0.06708002 0.00000000
|
||
54 -0.04167434 0.05532839 0.00000000 0.00000000 -0.16112631
|
||
55 0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.73031755 0.10100597 0.00000000
|
||
58 0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
59 0.00000000 0.00000000 0.10100597 0.73031755 0.00000000
|
||
60 -0.01335845 0.78288753 0.00000000 0.00000000 -0.78354245
|
||
61 0.00000000 0.00000000 0.48659499 -0.06729812 0.00000000
|
||
62 0.00000000 0.00000000 -0.03009664 -0.21761189 0.00000000
|
||
63 -0.04893720 -0.17679642 0.00000000 0.00000000 -0.00082214
|
||
64 0.00000000 0.00000000 0.21761189 -0.03009664 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.32800787 -0.04536486 0.00000000
|
||
67 0.00000000 0.00000000 -0.06729812 -0.48659499 0.00000000
|
||
68 -0.04893720 -0.17679642 0.00000000 0.00000000 -0.00082214
|
||
69 0.00000000 0.00000000 -0.04536486 -0.32800787 0.00000000
|
||
70 -0.01020973 -0.53013177 0.00000000 0.00000000 0.12476872
|
||
11 12 13 14 15
|
||
1 0.27471914 1.63788078 0.00000000 0.00000000 0.00000000
|
||
2 -16.90306523 7.42420975 0.00000000 0.00000000 0.00000000
|
||
3 -76.21098051 15.13930063 0.00000000 0.00000000 0.00000000
|
||
4 2.65710505 1.87354617 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 1.27951878 0.07065952 0.00000000
|
||
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55 0.00000000 0.00000000 -10.40255303 2.40811823 -2.57720405
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 1.33323505 -1.69120742 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -10.40255303 2.40811823 -2.57720405
|
||
59 1.69120742 1.33323505 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -25.06233467 0.86429642 -2.98149133
|
||
61 -0.35308743 0.44789108 0.00000000 0.00000000 0.00000000
|
||
62 -0.20030298 -0.15790550 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -15.92513917 0.34066330 -0.28529304
|
||
64 -0.15790550 0.20030298 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.30361236 1.65363106 0.00000000 0.00000000 0.00000000
|
||
67 -0.44789108 -0.35308743 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -15.92513917 0.34066330 -0.28529304
|
||
69 -1.65363106 -1.30361236 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -33.28015037 2.21997714 0.43590601
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.02978476 0.27082997 0.03618258 0.00000000 0.00000000
|
||
2 0.05879580 -0.39035422 0.01808002 0.00000000 0.00000000
|
||
3 0.27466789 -4.64165692 1.38545549 0.00000000 0.00000000
|
||
4 0.24203987 4.55072008 -1.08465956 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.11775405 0.43134080
|
||
6 0.00000000 0.00000000 0.00000000 0.43134080 0.11775405
|
||
7 -0.01330927 -0.05168821 -0.04434268 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.42402862 -1.55324460
|
||
9 0.00000000 0.00000000 0.00000000 -1.55324460 -0.42402862
|
||
10 0.01146889 -0.15878632 0.10906212 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.21126184 0.77386595
|
||
12 0.00000000 0.00000000 0.00000000 0.77386595 0.21126184
|
||
13 -0.01030051 -0.86007528 -0.17668510 0.00000000 0.00000000
|
||
14 -0.00079979 0.02258369 -0.02034431 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00025135 -0.00092069
|
||
17 -0.00079979 0.02258369 -0.02034431 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00092069 -0.00025135
|
||
19 -0.00368355 -0.01142833 -0.05164060 0.00000000 0.00000000
|
||
20 -0.00245720 0.15610524 -0.17700017 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00331769 0.01215291
|
||
23 -0.00245720 0.15610524 -0.17700017 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.01215291 0.00331769
|
||
25 0.00487556 0.04967592 -0.31583312 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.17308472 0.63402066
|
||
27 0.00000000 0.00000000 0.00000000 0.28354266 0.07740584
|
||
28 -0.00317304 0.00232032 -0.02886929 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.07740584 0.28354266
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.07892458 0.28910591
|
||
32 0.00000000 0.00000000 0.00000000 0.63402066 0.17308472
|
||
33 -0.00317304 0.00232032 -0.02886929 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.28910591 0.07892458
|
||
35 -0.00700910 -0.02791559 -0.11791813 0.00000000 0.00000000
|
||
36 -1.02978501 -0.27082979 0.03618255 0.00000000 0.00000000
|
||
37 0.05879571 0.39035418 0.01808022 0.00000000 0.00000000
|
||
38 0.27466760 4.64165644 1.38545759 0.00000000 0.00000000
|
||
39 0.24203975 -4.55071976 -1.08466136 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.11775406 0.43134082
|
||
41 0.00000000 0.00000000 0.00000000 0.43134082 0.11775406
|
||
42 0.01330926 -0.05168823 0.04434266 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.42402862 -1.55324461
|
||
44 0.00000000 0.00000000 0.00000000 -1.55324461 -0.42402862
|
||
45 -0.01146888 -0.15878628 -0.10906220 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.21126191 0.77386620
|
||
47 0.00000000 0.00000000 0.00000000 0.77386620 0.21126191
|
||
48 0.01030052 -0.86007539 0.17668472 0.00000000 0.00000000
|
||
49 -0.00079979 -0.02258368 -0.02034432 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00025134 0.00092069
|
||
52 -0.00079979 -0.02258368 -0.02034432 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00092069 0.00025134
|
||
54 -0.00368355 0.01142835 -0.05164060 0.00000000 0.00000000
|
||
55 -0.00245721 -0.15610519 -0.17700023 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00331770 -0.01215295
|
||
58 -0.00245721 -0.15610519 -0.17700023 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.01215295 -0.00331770
|
||
60 0.00487555 -0.04967582 -0.31583314 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.17308473 0.63402069
|
||
62 0.00000000 0.00000000 0.00000000 0.28354267 0.07740584
|
||
63 0.00317304 0.00232031 0.02886929 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.07740584 0.28354267
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.07892459 0.28910593
|
||
67 0.00000000 0.00000000 0.00000000 0.63402069 0.17308473
|
||
68 0.00317304 0.00232031 0.02886929 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.28910593 0.07892459
|
||
70 0.00700910 -0.02791564 0.11791812 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.04392100 0.34648359 0.00000000 0.00000000 -1.79975975
|
||
2 1.86617826 -0.62510711 0.00000000 0.00000000 -0.46408594
|
||
3 16.26671050 -1.51015887 0.00000000 0.00000000 3.95256603
|
||
4 -4.59569235 0.48362425 0.00000000 0.00000000 -0.21471224
|
||
5 0.00000000 0.00000000 -0.34366161 -0.20554915 0.00000000
|
||
6 0.00000000 0.00000000 0.20554915 -0.34366161 0.00000000
|
||
7 0.07259541 0.29020810 0.00000000 0.00000000 -0.01382903
|
||
8 0.00000000 0.00000000 0.32309924 0.19325048 0.00000000
|
||
9 0.00000000 0.00000000 -0.19325048 0.32309924 0.00000000
|
||
10 0.91852428 -0.80012575 0.00000000 0.00000000 -0.12598943
|
||
11 0.00000000 0.00000000 -2.79164458 -1.66972436 0.00000000
|
||
12 0.00000000 0.00000000 1.66972436 -2.79164458 0.00000000
|
||
13 3.02131577 2.43828636 0.00000000 0.00000000 0.83803160
|
||
14 -0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.05811644 -0.03476031 0.00000000
|
||
17 -0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
|
||
18 0.00000000 0.00000000 0.03476031 -0.05811644 0.00000000
|
||
19 0.04167434 0.05532839 0.00000000 0.00000000 -0.16112631
|
||
20 -0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.63272875 -0.37844452 0.00000000
|
||
23 -0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
|
||
24 0.00000000 0.00000000 0.37844452 -0.63272875 0.00000000
|
||
25 0.01335845 0.78288753 0.00000000 0.00000000 -0.78354245
|
||
26 0.00000000 0.00000000 -0.42157366 -0.25214951 0.00000000
|
||
27 0.00000000 0.00000000 0.11276469 -0.18853347 0.00000000
|
||
28 -0.04893720 0.17679642 0.00000000 0.00000000 0.00082214
|
||
29 0.00000000 0.00000000 -0.18853347 -0.11276469 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.28417777 -0.16997097 0.00000000
|
||
32 0.00000000 0.00000000 0.25214951 -0.42157366 0.00000000
|
||
33 -0.04893720 0.17679642 0.00000000 0.00000000 0.00082214
|
||
34 0.00000000 0.00000000 0.16997097 -0.28417777 0.00000000
|
||
35 -0.01020973 0.53013177 0.00000000 0.00000000 -0.12476872
|
||
36 0.04392114 0.34648361 0.00000000 0.00000000 -1.79975999
|
||
37 -1.86617835 -0.62510654 0.00000000 0.00000000 -0.46408172
|
||
38 -16.26671025 -1.51015548 0.00000000 0.00000000 3.95258724
|
||
39 4.59569221 0.48362394 0.00000000 0.00000000 -0.21471340
|
||
40 0.00000000 0.00000000 0.34366155 0.20554911 0.00000000
|
||
41 0.00000000 0.00000000 -0.20554911 0.34366155 0.00000000
|
||
42 0.07259541 -0.29020811 0.00000000 0.00000000 0.01382898
|
||
43 0.00000000 0.00000000 -0.32309902 -0.19325035 0.00000000
|
||
44 0.00000000 0.00000000 0.19325035 -0.32309902 0.00000000
|
||
45 0.91852429 0.80012555 0.00000000 0.00000000 0.12598787
|
||
46 0.00000000 0.00000000 2.79164450 1.66972431 0.00000000
|
||
47 0.00000000 0.00000000 -1.66972431 2.79164450 0.00000000
|
||
48 3.02131558 -2.43828721 0.00000000 0.00000000 -0.83803720
|
||
49 0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.05811644 -0.03476031 0.00000000
|
||
52 0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
|
||
53 0.00000000 0.00000000 0.03476031 -0.05811644 0.00000000
|
||
54 -0.04167435 0.05532840 0.00000000 0.00000000 -0.16112626
|
||
55 0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.63272874 -0.37844452 0.00000000
|
||
58 0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
|
||
59 0.00000000 0.00000000 0.37844452 -0.63272874 0.00000000
|
||
60 -0.01335850 0.78288761 0.00000000 0.00000000 -0.78354172
|
||
61 0.00000000 0.00000000 0.42157357 0.25214946 0.00000000
|
||
62 0.00000000 0.00000000 -0.11276466 0.18853343 0.00000000
|
||
63 -0.04893720 -0.17679641 0.00000000 0.00000000 -0.00082211
|
||
64 0.00000000 0.00000000 0.18853343 0.11276466 0.00000000
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||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.28417773 0.16997095 0.00000000
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||
67 0.00000000 0.00000000 -0.25214946 0.42157357 0.00000000
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||
68 -0.04893720 -0.17679641 0.00000000 0.00000000 -0.00082211
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||
69 0.00000000 0.00000000 -0.16997095 0.28417773 0.00000000
|
||
70 -0.01020973 -0.53013177 0.00000000 0.00000000 0.12476872
|
||
11 12 13 14 15
|
||
1 0.27471970 1.63788106 0.00000000 0.00000000 0.00000000
|
||
2 -16.90306505 7.42420978 0.00000000 0.00000000 0.00000000
|
||
3 -76.21098157 15.13930023 0.00000000 0.00000000 0.00000000
|
||
4 2.65710507 1.87354613 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.25046407 1.25675324 0.00000000
|
||
6 0.00000000 0.00000000 1.25675324 -0.25046407 0.00000000
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7 -0.10500065 -0.16736569 0.00000000 0.00000000 0.00000000
|
||
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||
9 0.00000000 0.00000000 -4.83316172 0.96322279 0.00000000
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||
10 -5.88817435 1.62796124 0.00000000 0.00000000 0.00000000
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||
11 0.00000000 0.00000000 0.17523779 0.87929045 0.00000000
|
||
12 0.00000000 0.00000000 0.87929045 -0.17523779 0.00000000
|
||
13 -21.21557621 6.67221299 0.00000000 0.00000000 0.00000000
|
||
14 0.09085136 0.10763520 0.00000000 0.00000000 0.07668405
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||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00010339
|
||
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|
||
17 0.09085136 0.10763520 0.00000000 0.00000000 -0.07668405
|
||
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||
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||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068098
|
||
22 0.00000000 0.00000000 0.01006757 0.05051606 0.00000000
|
||
23 -0.60436392 1.62652789 0.00000000 0.00000000 0.50509983
|
||
24 0.00000000 0.00000000 0.05051606 -0.01006757 0.00000000
|
||
25 -3.23666271 2.36942824 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.37824684 1.89792865 0.00000000
|
||
27 0.00000000 0.00000000 0.84877950 -0.16915713 0.00000000
|
||
28 0.05820140 0.09565223 0.00000000 0.00000000 0.01436920
|
||
29 0.00000000 0.00000000 0.16915713 0.84877950 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001937
|
||
31 0.00000000 0.00000000 0.17464236 0.87630276 0.00000000
|
||
32 0.00000000 0.00000000 1.89792865 -0.37824684 0.00000000
|
||
33 0.05820140 0.09565223 0.00000000 0.00000000 -0.01436920
|
||
34 0.00000000 0.00000000 0.87630276 -0.17464236 0.00000000
|
||
35 -0.03281688 0.05701701 0.00000000 0.00000000 0.00000000
|
||
36 -0.27471914 -1.63788078 0.00000000 0.00000000 0.00000000
|
||
37 16.90306523 -7.42420975 0.00000000 0.00000000 0.00000000
|
||
38 76.21098051 -15.13930063 0.00000000 0.00000000 0.00000000
|
||
39 -2.65710505 -1.87354617 0.00000000 0.00000000 0.00000000
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||
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|
||
41 0.00000000 0.00000000 1.25675329 -0.25046408 0.00000000
|
||
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|
||
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|
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|
||
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|
||
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|
||
49 -0.09085135 -0.10763520 0.00000000 0.00000000 0.07668405
|
||
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|
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52 -0.09085135 -0.10763520 0.00000000 0.00000000 -0.07668405
|
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|
||
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|
||
55 0.60436413 -1.62652780 0.00000000 0.00000000 -0.50509989
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068098
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||
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|
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|
||
59 0.00000000 0.00000000 -0.05051622 0.01006761 0.00000000
|
||
60 3.23666287 -2.36942817 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.37824685 1.89792871 0.00000000
|
||
62 0.00000000 0.00000000 0.84877952 -0.16915713 0.00000000
|
||
63 0.05820140 0.09565224 0.00000000 0.00000000 -0.01436919
|
||
64 0.00000000 0.00000000 0.16915713 0.84877952 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001937
|
||
66 0.00000000 0.00000000 0.17464237 0.87630280 0.00000000
|
||
67 0.00000000 0.00000000 1.89792871 -0.37824685 0.00000000
|
||
68 0.05820140 0.09565224 0.00000000 0.00000000 0.01436919
|
||
69 0.00000000 0.00000000 0.87630280 -0.17464237 0.00000000
|
||
70 -0.03281690 0.05701702 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.03679594 0.00000000 0.00000000 0.00000000
|
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2 0.00000000 -2.30755330 0.00000000 0.00000000 0.00000000
|
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7 0.00000000 0.20814347 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -1.73917029 2.19623659 0.00000000
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9 0.00000000 0.00000000 2.19623659 1.73917029 0.00000000
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14 0.00008954 0.08587280 0.00000000 0.00000000 0.01677581
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20 -0.00058975 0.13132761 0.00000000 0.00000000 1.56605400
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21 0.58323904 0.00000000 0.00000000 0.00000000 0.00007298
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23 0.00058975 0.13132761 0.00000000 0.00000000 -1.56605400
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24 0.00000000 0.00000000 2.21711123 1.75570063 0.00000000
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25 0.00000000 2.92329386 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -0.15368917 0.19407977 0.00000000
|
||
27 0.00000000 0.00000000 0.08679511 0.06873188 0.00000000
|
||
28 0.00001678 0.13699101 0.00000000 0.00000000 0.27165072
|
||
29 0.00000000 0.00000000 -0.06873188 0.08679511 0.00000000
|
||
30 -0.01659212 0.00000000 0.00000000 0.00000000 0.00001266
|
||
31 0.00000000 0.00000000 -0.31320497 0.39551746 0.00000000
|
||
32 0.00000000 0.00000000 0.19407977 0.15368917 0.00000000
|
||
33 -0.00001678 0.13699101 0.00000000 0.00000000 -0.27165072
|
||
34 0.00000000 0.00000000 0.39551746 0.31320497 0.00000000
|
||
35 0.00000000 0.75554277 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.03679586 0.00000000 0.00000000 0.00000000
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||
37 0.00000000 -2.30755219 0.00000000 0.00000000 0.00000000
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38 0.00000000 -1.76259914 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.43922641 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.21729264 -0.27439868 0.00000000
|
||
41 0.00000000 0.00000000 -0.27439868 -0.21729264 0.00000000
|
||
42 0.00000000 -0.20814348 0.00000000 0.00000000 0.00000000
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31 0.00000000 -3.05548247 0.04639901 -0.70179527 -1.47397881
|
||
32 0.00000000 0.11274914 7.42479241 -0.23620115 0.11246081
|
||
33 -3.11854414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.04639901 3.05548247 -1.47397881 0.70179527
|
||
35 -6.04071786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -2.13765920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.89665480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 2.02101828 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.48165548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 3.72022421 -0.05649344 0.39216096 0.82365466
|
||
41 0.00000000 -0.05649344 -3.72022421 0.82365466 -0.39216096
|
||
42 3.34574677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -17.10132712 0.25969209 0.57537593 1.20846059
|
||
44 0.00000000 0.25969209 17.10132712 1.20846059 -0.57537593
|
||
45 -15.30364925 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.69031897 -0.01048283 -0.04659509 -0.09786354
|
||
47 0.00000000 -0.01048283 -0.69031897 -0.09786354 0.04659509
|
||
48 0.04818454 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.11641503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.40194989 0.00610381 0.28011721 0.58832947
|
||
52 0.11641503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00610381 0.40194989 0.58832947 -0.28011721
|
||
54 -0.51109030 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.72765133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 1.45303309 -0.02206502 0.20462485 0.42977305
|
||
58 -0.72765133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.02206502 -1.45303309 0.42977305 -0.20462485
|
||
60 2.26261878 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 7.42479236 -0.11274913 -0.11246072 -0.23620095
|
||
62 0.00000000 -0.05042295 -3.32046809 -0.10563228 0.05029396
|
||
63 3.11854418 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 3.32046809 -0.05042295 -0.05029396 -0.10563228
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 3.05548251 -0.04639901 -0.70179523 -1.47397873
|
||
67 0.00000000 -0.11274913 -7.42479236 -0.23620095 0.11246072
|
||
68 3.11854418 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 -0.04639901 -3.05548251 -1.47397873 0.70179523
|
||
70 6.04071799 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 -0.02633128 0.00000000 0.00000000 4.86203522 7.41549409
|
||
2 19.59169669 0.00000000 0.00000000 -52.84557004 -9.84039212
|
||
3 20.17801954 0.00000000 0.00000000 -17.70978554 -5.74299727
|
||
4 -0.32317573 0.00000000 0.00000000 -0.47882020 -1.90706033
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 3.43053118 0.00000000 0.00000000 -0.96383127 -0.37675023
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -4.83479138 0.00000000 0.00000000 -26.64332505 2.68995519
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 6.03253851 0.00000000 0.00000000 -4.00555684 0.26556097
|
||
14 -0.62505790 -1.46587688 0.00086991 2.65316438 1.59622370
|
||
15 0.00000000 0.00100449 1.69264882 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.62505790 1.46587688 -0.00086991 2.65316438 1.59622370
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.67850186 0.00000000 0.00000000 -0.70348678 3.32091636
|
||
20 -1.57567669 -0.58255288 0.00034571 1.30836051 1.40343856
|
||
21 0.00000000 0.00039919 0.67267412 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -1.57567669 0.58255288 -0.00034571 1.30836051 1.40343856
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 1.12852008 0.00000000 0.00000000 -3.57299144 2.91600483
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 2.71699925 -1.19273137 0.00070781 1.78961964 -0.35939204
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00081731 1.37724755 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 2.71699925 1.19273137 -0.00070781 1.78961964 -0.35939204
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 7.25549834 0.00000000 0.00000000 3.20679737 0.56239354
|
||
36 0.02633135 0.00000000 0.00000000 -4.86203570 7.41549377
|
||
37 -19.59169670 0.00000000 0.00000000 52.84557066 -9.84038932
|
||
38 -20.17801959 0.00000000 0.00000000 17.70978591 -5.74299622
|
||
39 0.32317571 0.00000000 0.00000000 0.47882032 -1.90706030
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 3.43053115 0.00000000 0.00000000 -0.96383129 0.37675010
|
||
43 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -4.83479125 0.00000000 0.00000000 -26.64332487 -2.68995641
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 6.03253851 0.00000000 0.00000000 -4.00555683 -0.26556118
|
||
49 0.62505790 1.46587688 -0.00086991 -2.65316448 1.59622354
|
||
50 0.00000000 -0.00100449 -1.69264882 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.62505790 -1.46587688 0.00086991 -2.65316448 1.59622354
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.67850185 0.00000000 0.00000000 0.70348657 3.32091639
|
||
55 1.57567670 0.58255288 -0.00034571 -1.30836060 1.40343845
|
||
56 0.00000000 -0.00039919 -0.67267412 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 1.57567670 -0.58255288 0.00034571 -1.30836060 1.40343845
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -1.12852010 0.00000000 0.00000000 3.57299125 2.91600496
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.71699922 -1.19273137 0.00070781 1.78961962 0.35939210
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00081731 1.37724755 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 2.71699922 1.19273137 -0.00070781 1.78961962 0.35939210
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 7.25549829 0.00000000 0.00000000 3.20679741 -0.56239345
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -6.78169280 -59.00258859 -70.87490072
|
||
2 0.00000000 0.00000000 -125.71886633 24.32426919 26.11911578
|
||
3 0.00000000 0.00000000 -10.16472992 32.03766611 35.57936299
|
||
4 0.00000000 0.00000000 0.06468093 17.15389850 19.92356468
|
||
5 -2.05137820 2.69566756 0.00000000 0.00000000 0.00000000
|
||
6 -2.69566756 -2.05137820 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 21.99166417 0.67340814 -2.61616798
|
||
8 -2.11968558 2.78542867 0.00000000 0.00000000 0.00000000
|
||
9 -2.78542867 -2.11968558 -0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -124.26634673 -1.04448567 -0.85072241
|
||
11 -0.71208641 0.93573591 0.00000000 0.00000000 0.00000000
|
||
12 -0.93573591 -0.71208641 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -8.03806594 1.04615850 -1.23388278
|
||
14 0.00000000 0.00000000 1.16079937 -3.30606675 -3.02389597
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -2.14100246 2.81344068 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 1.16079937 -3.30606675 -3.02389597
|
||
18 -2.81344068 -2.14100246 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -1.59608049 -1.77772674 -4.88185660
|
||
20 0.00000000 0.00000000 -10.40255303 -2.40811823 -2.57720405
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -1.30414197 1.71374210 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -10.40255303 -2.40811823 -2.57720405
|
||
24 -1.71374210 -1.30414197 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -25.06233467 -0.86429642 -2.98149133
|
||
26 -0.34538256 0.45385905 0.00000000 0.00000000 0.00000000
|
||
27 -0.20297194 -0.15445978 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 15.92513917 0.34066330 0.28529304
|
||
29 -0.15445978 0.20297194 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.27516568 1.67566505 0.00000000 0.00000000 0.00000000
|
||
32 -0.45385905 -0.34538256 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 15.92513917 0.34066330 0.28529304
|
||
34 -1.67566505 -1.27516568 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 33.28015037 2.21997714 -0.43590601
|
||
36 0.00000000 0.00000000 6.78169283 -59.00258874 70.87490059
|
||
37 0.00000000 0.00000000 125.71886630 24.32426929 -26.11911574
|
||
38 0.00000000 0.00000000 10.16472990 32.03766619 -35.57936292
|
||
39 0.00000000 0.00000000 -0.06468094 17.15389855 -19.92356464
|
||
40 2.05137820 -2.69566756 0.00000000 0.00000000 0.00000000
|
||
41 2.69566756 2.05137820 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 21.99166417 -0.67340813 -2.61616798
|
||
43 2.11968558 -2.78542867 -0.00000000 0.00000000 0.00000000
|
||
44 2.78542867 2.11968558 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -124.26634674 1.04448563 -0.85072241
|
||
46 0.71208641 -0.93573591 0.00000000 0.00000000 0.00000000
|
||
47 0.93573591 0.71208641 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -8.03806594 -1.04615850 -1.23388279
|
||
49 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -2.14100246 2.81344068 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596
|
||
53 -2.81344068 -2.14100246 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 1.59608050 -1.77772675 4.88185660
|
||
55 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -1.30414197 1.71374210 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404
|
||
59 -1.71374210 -1.30414197 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 25.06233468 -0.86429642 2.98149133
|
||
61 0.34538256 -0.45385906 0.00000000 0.00000000 0.00000000
|
||
62 0.20297194 0.15445978 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304
|
||
64 0.15445978 -0.20297194 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.27516568 -1.67566505 0.00000000 0.00000000 0.00000000
|
||
67 0.45385906 0.34538256 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304
|
||
69 1.67566505 1.27516568 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 33.28015037 -2.21997713 -0.43590602
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.68213030
|
||
2 0.16442065
|
||
3 0.19609012
|
||
4 0.47912633
|
||
5 0.47912633
|
||
6 0.56023110
|
||
7 0.78414867
|
||
8 0.79202693
|
||
9 0.79202693
|
||
10 0.99857209
|
||
11 1.07316751
|
||
12 1.52450226
|
||
13 1.71503177
|
||
14 1.71503177
|
||
15 2.00060809
|
||
16 2.00060809
|
||
17 2.15109842
|
||
18 2.21746418
|
||
19 2.21746418
|
||
20 2.55785715
|
||
21 2.55785715
|
||
22 2.62039363
|
||
23 2.62039363
|
||
24 2.77511188
|
||
25 2.84568054
|
||
26 3.30704845
|
||
27 3.77553136
|
||
28 3.85513617
|
||
29 3.85513617
|
||
30 4.19105477
|
||
31 4.19105477
|
||
32 5.10301552
|
||
33 5.62915125
|
||
34 5.76596532
|
||
35 5.76596532
|
||
36 5.77709625
|
||
37 5.77709625
|
||
38 6.87086621
|
||
39 6.87086621
|
||
40 6.90574840
|
||
41 6.90574840
|
||
42 6.99777558
|
||
43 7.12083802
|
||
44 7.12083802
|
||
45 7.18143462
|
||
46 7.18143462
|
||
47 7.27560401
|
||
48 7.45130970
|
||
49 7.45130970
|
||
50 7.89437530
|
||
51 7.89437530
|
||
52 8.90170851
|
||
53 8.93552211
|
||
54 9.18249457
|
||
55 9.18249457
|
||
56 9.66164553
|
||
57 10.15119295
|
||
58 10.15119295
|
||
59 10.77474813
|
||
60 10.77474813
|
||
61 11.30542223
|
||
62 11.38524574
|
||
63 11.38524574
|
||
64 13.63025898
|
||
65 13.85132950
|
||
66 15.22384081
|
||
67 15.22384081
|
||
68 18.34049240
|
||
69 27.56147608
|
||
70 34.44247514
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.68213030
|
||
2 0.16442065
|
||
3 0.19609012
|
||
4 0.47912633
|
||
5 0.47912633
|
||
6 0.56023110
|
||
7 0.78414867
|
||
8 0.79202693
|
||
9 0.79202693
|
||
10 0.99857209
|
||
11 1.07316751
|
||
12 1.52450226
|
||
13 1.71503177
|
||
14 1.71503177
|
||
15 2.00060809
|
||
16 2.00060809
|
||
17 2.15109842
|
||
18 2.21746418
|
||
19 2.21746418
|
||
20 2.55785715
|
||
21 2.55785715
|
||
22 2.62039363
|
||
23 2.62039363
|
||
24 2.77511188
|
||
25 2.84568054
|
||
26 3.30704845
|
||
27 3.77553136
|
||
28 3.85513617
|
||
29 3.85513617
|
||
30 4.19105477
|
||
31 4.19105477
|
||
32 5.10301552
|
||
33 5.62915125
|
||
34 5.76596532
|
||
35 5.76596532
|
||
36 5.77709625
|
||
37 5.77709625
|
||
38 6.87086621
|
||
39 6.87086621
|
||
40 6.90574840
|
||
41 6.90574840
|
||
42 6.99777558
|
||
43 7.12083802
|
||
44 7.12083802
|
||
45 7.18143462
|
||
46 7.18143462
|
||
47 7.27560401
|
||
48 7.45130970
|
||
49 7.45130970
|
||
50 7.89437530
|
||
51 7.89437530
|
||
52 8.90170851
|
||
53 8.93552211
|
||
54 9.18249457
|
||
55 9.18249457
|
||
56 9.66164553
|
||
57 10.15119295
|
||
58 10.15119295
|
||
59 10.77474813
|
||
60 10.77474813
|
||
61 11.30542223
|
||
62 11.38524574
|
||
63 11.38524574
|
||
64 13.63025898
|
||
65 13.85132950
|
||
66 15.22384081
|
||
67 15.22384081
|
||
68 18.34049240
|
||
69 27.56147608
|
||
70 34.44247514
|
||
|
||
Total CPU time for UHF = 2.020 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.663 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 | 0.846551 | 23.035825 |
|
||
| 2 | 0.869202 | 23.652178 |
|
||
| 3 | 0.878220 | 23.897595 |
|
||
| 4 | 0.926964 | 25.223979 |
|
||
| 5 | 1.161257 | 31.599402 |
|
||
| 6 | 1.161257 | 31.599402 |
|
||
| 7 | 1.242361 | 33.806376 |
|
||
| 8 | 1.250177 | 34.019052 |
|
||
| 9 | 1.250177 | 34.019052 |
|
||
| 10 | 1.343840 | 36.567760 |
|
||
| 11 | 1.466279 | 39.899483 |
|
||
| 12 | 1.474157 | 40.113861 |
|
||
| 13 | 1.474157 | 40.113861 |
|
||
| 14 | 1.496585 | 40.724156 |
|
||
| 15 | 1.496585 | 40.724156 |
|
||
| 16 | 1.506347 | 40.989801 |
|
||
| 17 | 1.680702 | 45.734241 |
|
||
| 18 | 1.755298 | 47.764086 |
|
||
| 19 | 1.777246 | 48.361332 |
|
||
| 20 | 1.793743 | 48.810239 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -18.561711 -18.561711| -0.195598 -0.195598| 0.954976 0.954976| -18.748503 -18.748503|
|
||
| 2| 4.474114 4.474114| -0.161981 -0.161981| 0.995827 0.995827| 4.312809 4.312809|
|
||
| 3| 5.335884 5.335884| -0.171052 -0.171052| 0.995402 0.995402| 5.165619 5.165619|
|
||
| 4| 13.037691 13.037691| -0.483049 -0.483049| 0.989303 0.989303| 12.559809 12.559809|
|
||
| 5| 13.037691 13.037691| -0.483049 -0.483049| 0.989303 0.989303| 12.559809 12.559809|
|
||
| 6| 15.244665 15.244665| -0.561534 -0.561534| 0.985941 0.985941| 14.691025 14.691025|
|
||
| 7| 21.337772 21.337772| -0.564021 -0.564021| 0.976641 0.976641| 20.786926 20.786926|
|
||
| 8| 21.552150 21.552150| -0.447873 -0.447873| 0.986337 0.986337| 21.110397 21.110397|
|
||
| 9| 21.552150 21.552150| -0.447873 -0.447873| 0.986337 0.986337| 21.110397 21.110397|
|
||
| 10| 27.172531 27.172531| -0.929946 -0.929946| 0.929351 0.929351| 26.308285 26.308285|
|
||
| 11| 29.202375 29.202375| -0.302119 -0.302119| 0.646602 0.646602| 29.007025 29.007025|
|
||
| 12| 41.483819 41.483819| -1.515830 -1.515830| 0.193850 0.193850| 41.189976 41.189976|
|
||
| 13| 46.668391 46.668391| -1.028679 -1.028679| 0.934686 0.934686| 45.706900 45.706900|
|
||
| 14| 46.668391 46.668391| -1.028679 -1.028679| 0.934686 0.934686| 45.706900 45.706900|
|
||
| 15| 54.439319 54.439319| -0.501644 -0.501644| 0.888734 0.888734| 53.993491 53.993491|
|
||
| 16| 54.439319 54.439319| -0.501644 -0.501644| 0.888734 0.888734| 53.993491 53.993491|
|
||
| 17| 58.534369 58.534369| -1.009408 -1.009408| 0.860469 0.860469| 57.665805 57.665805|
|
||
| 18| 60.340274 60.340274| -1.436996 -1.436996| 0.756857 0.756857| 59.252673 59.252673|
|
||
| 19| 60.340274 60.340274| -1.436996 -1.436996| 0.756857 0.756857| 59.252673 59.252673|
|
||
| 20| 69.602838 69.602838| -0.724697 -0.724697| 0.950383 0.950383| 68.914098 68.914098|
|
||
| 21| 69.602838 69.602838| -0.724697 -0.724697| 0.950383 0.950383| 68.914098 68.914098|
|
||
| 22| 71.304543 71.304543| -0.776076 -0.776076| 0.723165 0.723165| 70.743312 70.743312|
|
||
| 23| 71.304543 71.304543| -0.776076 -0.776076| 0.723165 0.723165| 70.743312 70.743312|
|
||
| 24| 75.514641 75.514641| -0.963620 -0.963620| 0.854449 0.854449| 74.691276 74.691276|
|
||
| 25| 77.434912 77.434912| -2.327031 -2.327031| 0.259498 0.259498| 76.831052 76.831052|
|
||
| 26| 89.989372 89.989372| -17.470144 -17.470144| 0.023342 0.023342| 89.581592 89.581592|
|
||
| 27| 102.737441 102.737441| -2.718206 -2.718206| 0.383129 0.383129| 101.696016 101.696016|
|
||
| 28| 104.903598 104.903598| -1.180283 -1.180283| 0.471501 0.471501| 104.347094 104.347094|
|
||
| 29| 104.903598 104.903598| -1.180283 -1.180283| 0.471501 0.471501| 104.347094 104.347094|
|
||
| 30| 114.044409 114.044409| -0.508573 -0.508573| 0.668579 0.668579| 113.704387 113.704387|
|
||
| 31| 114.044409 114.044409| -0.508573 -0.508573| 0.668579 0.668579| 113.704387 113.704387|
|
||
| 32| 138.860125 138.860125| -3.047735 -3.047735| 0.144069 0.144069| 138.421042 138.421042|
|
||
| 33| 153.177008 153.177008| -0.803326 -0.803326| 0.269381 0.269381| 152.960607 152.960607|
|
||
| 34| 156.899908 156.899908| -1.834721 -1.834721| 0.450217 0.450217| 156.073885 156.073885|
|
||
| 35| 156.899908 156.899908| -1.834721 -1.834721| 0.450217 0.450217| 156.073885 156.073885|
|
||
| 36| 157.202796 157.202796| -0.465945 -0.465945| 0.932490 0.932490| 156.768307 156.768307|
|
||
| 37| 157.202796 157.202796| -0.465945 -0.465945| 0.932490 0.932490| 156.768307 156.768307|
|
||
| 38| 186.965793 186.965793| -1.919494 -1.919494| 0.789727 0.789727| 185.449917 185.449917|
|
||
| 39| 186.965793 186.965793| -1.919494 -1.919494| 0.789727 0.789727| 185.449917 185.449917|
|
||
| 40| 187.914986 187.914986| -0.462421 -0.462421| 0.686739 0.686739| 187.597423 187.597423|
|
||
| 41| 187.914986 187.914986| -0.462421 -0.462421| 0.686739 0.686739| 187.597423 187.597423|
|
||
| 42| 190.419172 190.419172| 3.990559 3.990559| 0.055291 0.055291| 190.639815 190.639815|
|
||
| 43| 193.767872 193.767872| -1.803264 -1.803264| 0.624955 0.624955| 192.640913 192.640913|
|
||
| 44| 193.767872 193.767872| -1.803264 -1.803264| 0.624955 0.624955| 192.640913 192.640913|
|
||
| 45| 195.416790 195.416790| 1.766156 1.766156| 0.330709 0.330709| 196.000873 196.000873|
|
||
| 46| 195.416790 195.416790| 1.766156 1.766156| 0.330709 0.330709| 196.000873 196.000873|
|
||
| 47| 197.979269 197.979269| -1.748226 -1.748226| 0.703844 0.703844| 196.748792 196.748792|
|
||
| 48| 202.760465 202.760465| -1.306447 -1.306447| 0.617654 0.617654| 201.953532 201.953532|
|
||
| 49| 202.760465 202.760465| -1.306447 -1.306447| 0.617654 0.617654| 201.953532 201.953532|
|
||
| 50| 214.816894 214.816894| -2.421242 -2.421242| 0.664808 0.664808| 213.207233 213.207233|
|
||
| 51| 214.816894 214.816894| -2.421242 -2.421242| 0.664808 0.664808| 213.207233 213.207233|
|
||
| 52| 242.227827 242.227827| -1.669269 -1.669269| 0.643905 0.643905| 241.152976 241.152976|
|
||
| 53| 243.147942 243.147942| -0.609643 -0.609643| 0.762038 0.762038| 242.683371 242.683371|
|
||
| 54| 249.868404 249.868404| -2.009043 -2.009043| 0.859871 0.859871| 248.140886 248.140886|
|
||
| 55| 249.868404 249.868404| -2.009043 -2.009043| 0.859871 0.859871| 248.140886 248.140886|
|
||
| 56| 262.906766 262.906766| 1.060181 1.060181| 0.119899 0.119899| 263.033881 263.033881|
|
||
| 57| 276.228030 276.228030| -1.612195 -1.612195| 0.511657 0.511657| 275.403139 275.403139|
|
||
| 58| 276.228030 276.228030| -1.612195 -1.612195| 0.511657 0.511657| 275.403139 275.403139|
|
||
| 59| 293.195831 293.195831| -1.665506 -1.665506| 0.661428 0.661428| 292.094218 292.094218|
|
||
| 60| 293.195831 293.195831| -1.665506 -1.665506| 0.661428 0.661428| 292.094218 292.094218|
|
||
| 61| 307.636209 307.636209| -3.243334 -3.243334| 0.355621 0.355621| 306.482810 306.482810|
|
||
| 62| 309.808317 309.808317| -2.716596 -2.716596| 0.095900 0.095900| 309.547796 309.547796|
|
||
| 63| 309.808317 309.808317| -2.716596 -2.716596| 0.095900 0.095900| 309.547796 309.547796|
|
||
| 64| 370.898239 370.898239| -3.713780 -3.713780| 0.094449 0.094449| 370.547477 370.547477|
|
||
| 65| 376.913874 376.913874| -1.789594 -1.789594| 0.781804 0.781804| 375.514763 375.514763|
|
||
| 66| 414.261809 414.261809| -1.436546 -1.436546| 0.842819 0.842819| 413.051061 413.051061|
|
||
| 67| 414.261809 414.261809| -1.436546 -1.436546| 0.842819 0.842819| 413.051061 413.051061|
|
||
| 68| 499.070218 499.070218| -0.140562 -0.140562| 0.874402 0.874402| 498.947310 498.947310|
|
||
| 69| 749.985965 749.985965| -2.952344 -2.952344| 0.925124 0.925124| 747.254681 747.254681|
|
||
| 70| 937.227487 937.227487| -3.362446 -3.362446| 0.889174 0.889174| 934.237687 934.237687|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -18.748503 eV
|
||
UG0W0 LUMO energy: 4.312809 eV
|
||
UG0W0 HOMO-LUMO gap : 23.061312 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.123101 au
|
||
RPA@UG0W0 correlation energy: -0.058395 au
|
||
GM@UG0W0 total energy : -1.174393 au
|
||
GM@UG0W0 correlation energy: -0.109687 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW |