2681 lines
195 KiB
Plaintext
2681 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.605523 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 2.7401028819
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------------------
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Nuclear repulsion energy = 0.3649498005
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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
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||
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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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.169 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 | -0.9384297627 | -0.6957876712 | 1.000000 |
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||
| 2 | -0.9554479226 | -0.6689889598 | 0.023737 |
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||
| 3 | -0.9573933696 | -0.6592343401 | 0.008048 |
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||
| 4 | -0.9576576527 | -0.6557309899 | 0.003033 |
|
||
| 5 | -0.9577008897 | -0.6544681288 | 0.001346 |
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||
| 6 | -0.9577092041 | -0.6540089239 | 0.000606 |
|
||
| 7 | -0.9577109893 | -0.6538403180 | 0.000278 |
|
||
| 8 | -0.9577113975 | -0.6537778257 | 0.000129 |
|
||
| 9 | -0.9577114940 | -0.6537544608 | 0.000061 |
|
||
| 10 | -0.9577115172 | -0.6537456559 | 0.000029 |
|
||
| 11 | -0.9577115228 | -0.6537423144 | 0.000014 |
|
||
| 12 | -0.9577115241 | -0.6537410383 | 0.000007 |
|
||
| 13 | -0.9577115245 | -0.6537405483 | 0.000003 |
|
||
| 14 | -0.9577115245 | -0.6537403593 | 0.000002 |
|
||
| 15 | -0.9577115246 | -0.6537402861 | 0.000001 |
|
||
| 16 | -0.9577115246 | -0.6537402577 | 0.000000 |
|
||
| 17 | -0.9577115246 | -0.6537402466 | 0.000000 |
|
||
| 18 | -0.9577115246 | -0.6537402422 | 0.000000 |
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||
----------------------------------------------------------
|
||
|
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-------------------------------------------------
|
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Summary
|
||
-------------------------------------------------
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One-electron energy: -1.6335280846 au
|
||
One-electron a energy: -1.6335280846 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1087070954 au
|
||
Kinetic a energy: 1.1087070954 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.7422351800 au
|
||
Potential a energy: -2.7422351800 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3108667596 au
|
||
Two-electron aa energy: 0.3108667596 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9646070018 au
|
||
Hartree aa energy: 0.9646070018 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6537402422 au
|
||
Exchange a energy: -0.6537402422 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3226613250 au
|
||
Nuclear repulsion: 0.3649498005 au
|
||
UHF energy: -0.9577115246 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -10.381776 eV
|
||
UHF LUMO a energy: 5.926373 eV
|
||
UHF HOMOa-LUMOa gap: 16.308149 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.151689 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 0.000003 0.000003
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.71640289 0.76305934 -0.09740173 0.02985085 0.00000000
|
||
2 0.00300364 0.00289323 -0.17347667 -0.18276219 0.00000000
|
||
3 0.03698055 0.03434943 1.72966464 1.83891583 0.00000000
|
||
4 0.09215700 0.18081090 -1.16732303 -2.39264328 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05454203
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.45315741
|
||
7 0.00477283 -0.00099006 0.04830478 -0.11212175 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.19609027
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62919797
|
||
10 -0.02761711 -0.00884230 -0.17149781 0.41428231 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.10759735
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.89396270
|
||
13 0.00059781 -0.01481729 0.08708721 -0.17400458 0.00000000
|
||
14 -0.00045027 0.00055414 -0.01666485 -0.01415224 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00017688
|
||
17 -0.00045027 0.00055414 -0.01666485 -0.01415224 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00146958
|
||
19 -0.00096932 0.00004600 -0.01465674 -0.01551408 0.00000000
|
||
20 -0.00095696 0.00179233 -0.18660719 -0.18643375 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00090804
|
||
23 -0.00095696 0.00179233 -0.18660719 -0.18643375 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00754436
|
||
25 -0.00475497 -0.00025970 -0.18832437 -0.17160983 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.07931021
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29468764
|
||
28 0.00402317 0.00052967 0.02720056 -0.07385119 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03546860
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03568741
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65894158
|
||
33 0.00402317 0.00052967 0.02720056 -0.07385119 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29650559
|
||
35 0.00817001 0.00081452 0.07367924 -0.16236917 0.00000000
|
||
36 -0.71640370 -0.76305906 -0.09740223 -0.02985093 0.00000000
|
||
37 0.00300358 -0.00289322 -0.17347705 0.18276177 0.00000000
|
||
38 0.03698044 -0.03435009 1.72966848 -1.83891178 0.00000000
|
||
39 0.09215750 -0.18081012 -1.16732838 2.39264065 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.05454202
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.45315737
|
||
42 -0.00477283 -0.00098996 -0.04830456 -0.11212182 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.19609025
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.62919783
|
||
45 0.02761712 -0.00884263 0.17149698 0.41428255 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.10759734
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.89396257
|
||
48 -0.00059771 -0.01481696 -0.08708691 -0.17400473 0.00000000
|
||
49 -0.00045027 -0.00055413 -0.01666488 0.01415220 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017688
|
||
52 -0.00045027 -0.00055413 -0.01666488 0.01415220 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00146958
|
||
54 -0.00096932 -0.00004600 -0.01465678 0.01551404 0.00000000
|
||
55 -0.00095696 -0.00179227 -0.18660758 0.18643331 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00090804
|
||
58 -0.00095696 -0.00179227 -0.18660758 0.18643331 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00754436
|
||
60 -0.00475498 0.00025975 -0.18832472 0.17160937 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.07931020
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.29468761
|
||
63 -0.00402317 0.00052973 -0.02720042 -0.07385122 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.03546860
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03568741
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.65894152
|
||
68 -0.00402317 0.00052973 -0.02720042 -0.07385122 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.29650556
|
||
70 -0.00817001 0.00081467 -0.07367892 -0.16236928 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.05028379 0.00000000 0.00000000 0.56937949
|
||
2 0.00000000 0.05821533 0.00000000 0.00000000 -0.07140807
|
||
3 0.00000000 -0.88016402 0.00000000 0.00000000 0.56202527
|
||
4 0.00000000 0.37223861 0.00000000 0.00000000 1.10246670
|
||
5 -0.45315741 0.00000000 -0.00755030 -0.57732949 0.00000000
|
||
6 0.05454203 0.00000000 -0.57732949 0.00755030 0.00000000
|
||
7 0.00000000 0.50730247 0.00000000 0.00000000 0.73166200
|
||
8 1.62919797 0.00000000 0.02737068 2.09288273 0.00000000
|
||
9 -0.19609027 0.00000000 2.09288273 -0.02737068 0.00000000
|
||
10 0.00000000 -1.83174415 0.00000000 0.00000000 -2.70010497
|
||
11 -0.89396270 0.00000000 -0.01737353 -1.32845685 0.00000000
|
||
12 0.10759735 0.00000000 -1.32845685 0.01737353 0.00000000
|
||
13 0.00000000 1.03526574 0.00000000 0.00000000 2.59563416
|
||
14 0.00000000 0.00394366 0.00000000 0.00000000 0.01556643
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00146958 0.00000000 0.00001647 0.00125913 0.00000000
|
||
17 0.00000000 0.00394366 0.00000000 0.00000000 0.01556643
|
||
18 0.00017688 0.00000000 0.00125913 -0.00001647 0.00000000
|
||
19 0.00000000 0.01178449 0.00000000 0.00000000 -0.01010589
|
||
20 0.00000000 0.07358387 0.00000000 0.00000000 0.00055155
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00754436 0.00000000 -0.00009324 -0.00712960 0.00000000
|
||
23 0.00000000 0.07358387 0.00000000 0.00000000 0.00055155
|
||
24 -0.00090804 0.00000000 -0.00712960 0.00009324 0.00000000
|
||
25 0.00000000 0.06731192 0.00000000 0.00000000 0.11777625
|
||
26 -0.65894158 0.00000000 -0.01092299 -0.83522001 0.00000000
|
||
27 0.03546860 0.00000000 -0.37352175 0.00488491 0.00000000
|
||
28 0.00000000 0.32278083 0.00000000 0.00000000 0.46791292
|
||
29 -0.29468764 0.00000000 -0.00488491 -0.37352175 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.29650559 0.00000000 -0.00489758 -0.37449022 0.00000000
|
||
32 0.07931021 0.00000000 -0.83522001 0.01092299 0.00000000
|
||
33 0.00000000 0.32278083 0.00000000 0.00000000 0.46791292
|
||
34 0.03568741 0.00000000 -0.37449022 0.00489758 0.00000000
|
||
35 0.00000000 0.74885860 0.00000000 0.00000000 1.04086748
|
||
36 0.00000000 0.05028361 0.00000000 0.00000000 -0.56938013
|
||
37 0.00000000 0.05821537 0.00000000 0.00000000 0.07140770
|
||
38 0.00000000 -0.88016424 0.00000000 0.00000000 -0.56202349
|
||
39 0.00000000 0.37223870 0.00000000 0.00000000 -1.10246689
|
||
40 -0.45315737 0.00000000 0.00755030 0.57732953 0.00000000
|
||
41 0.05454202 0.00000000 0.57732953 -0.00755030 0.00000000
|
||
42 0.00000000 -0.50730253 0.00000000 0.00000000 0.73166195
|
||
43 1.62919783 0.00000000 -0.02737068 -2.09288291 0.00000000
|
||
44 -0.19609025 0.00000000 -2.09288291 0.02737068 0.00000000
|
||
45 0.00000000 1.83174439 0.00000000 0.00000000 -2.70010479
|
||
46 -0.89396257 0.00000000 0.01737353 1.32845695 0.00000000
|
||
47 0.10759734 0.00000000 1.32845695 -0.01737353 0.00000000
|
||
48 0.00000000 -1.03526585 0.00000000 0.00000000 2.59563412
|
||
49 0.00000000 0.00394367 0.00000000 0.00000000 -0.01556645
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00146958 0.00000000 0.00001647 0.00125913 0.00000000
|
||
52 0.00000000 0.00394367 0.00000000 0.00000000 -0.01556645
|
||
53 -0.00017688 0.00000000 0.00125913 -0.00001647 0.00000000
|
||
54 0.00000000 0.01178450 0.00000000 0.00000000 0.01010587
|
||
55 0.00000000 0.07358389 0.00000000 0.00000000 -0.00055182
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00754436 0.00000000 -0.00009324 -0.00712961 0.00000000
|
||
58 0.00000000 0.07358389 0.00000000 0.00000000 -0.00055182
|
||
59 0.00090804 0.00000000 -0.00712961 0.00009324 0.00000000
|
||
60 0.00000000 0.06731194 0.00000000 0.00000000 -0.11777653
|
||
61 -0.65894152 0.00000000 0.01092299 0.83522008 0.00000000
|
||
62 0.03546860 0.00000000 0.37352177 -0.00488491 0.00000000
|
||
63 0.00000000 -0.32278087 0.00000000 0.00000000 0.46791289
|
||
64 -0.29468761 0.00000000 0.00488491 0.37352177 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.29650556 0.00000000 0.00489758 0.37449026 0.00000000
|
||
67 0.07931020 0.00000000 0.83522008 -0.01092299 0.00000000
|
||
68 0.00000000 -0.32278087 0.00000000 0.00000000 0.46791289
|
||
69 0.03568741 0.00000000 0.37449026 -0.00489758 0.00000000
|
||
70 0.00000000 -0.74885869 0.00000000 0.00000000 1.04086741
|
||
11 12 13 14 15
|
||
1 1.99429720 -1.86580219 0.34811654 0.00000000 0.00000000
|
||
2 0.96601222 -1.26611906 0.11178930 0.00000000 0.00000000
|
||
3 -4.60612772 6.34652388 -0.70610555 0.00000000 0.00000000
|
||
4 0.36708788 -0.72598414 0.04235428 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.31292597 1.34532247
|
||
6 0.00000000 0.00000000 0.00000000 1.34532247 -0.31292597
|
||
7 -0.16212910 0.15695664 1.41707548 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.18623753 -5.09983883
|
||
9 0.00000000 0.00000000 0.00000000 -5.09983883 1.18623753
|
||
10 0.64197996 -0.61161770 -5.44013119 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.22396162 0.96284944
|
||
12 0.00000000 0.00000000 0.00000000 0.96284944 -0.22396162
|
||
13 -0.10186845 1.35030291 1.18644837 0.00000000 0.00000000
|
||
14 0.04437324 -0.02951544 -0.00579970 0.00000000 0.00000000
|
||
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 3.45169980 -1.94508727 2.09297954 -0.07578636 1.03916780
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.53957543 -0.49768631 -0.02952880 -0.17062759 0.00000000
|
||
2 0.00684874 -0.05027559 -0.25308488 0.28068401 0.00000000
|
||
3 0.40638935 0.75833335 1.99713870 -2.13614792 0.00000000
|
||
4 -0.34907339 -1.46659323 -1.14311804 2.01955434 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.05859624
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.50166876
|
||
7 -0.00237069 -0.05114244 0.04883934 0.14338732 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.21300736
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.82365178
|
||
10 0.00078051 0.19612758 -0.17604557 -0.52330341 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.10884848
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.93190078
|
||
13 -0.01883845 -0.08839018 0.07842651 0.25043475 0.00000000
|
||
14 -0.00489906 -0.00744016 -0.01799983 0.01462471 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00017194
|
||
17 -0.00489906 -0.00744016 -0.01799983 0.01462471 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00147209
|
||
19 -0.00489232 -0.00749110 -0.01581268 0.01590801 0.00000000
|
||
20 -0.03739699 -0.07980000 -0.22046423 0.22162556 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105554
|
||
23 -0.03739699 -0.07980000 -0.22046423 0.22162556 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00903696
|
||
25 -0.04023055 -0.07298941 -0.22473089 0.20520790 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.08547661
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.32727256
|
||
28 -0.00143598 -0.03449019 0.02699751 0.09350750 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.03822630
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03841858
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.73180369
|
||
33 -0.00143598 -0.03449019 0.02699751 0.09350750 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.32891873
|
||
35 -0.00169047 -0.07574584 0.07467595 0.20542454 0.00000000
|
||
36 -0.53957521 0.49768612 -0.02952876 0.17062737 0.00000000
|
||
37 0.00684875 0.05027567 -0.25308483 -0.28068428 0.00000000
|
||
38 0.40638958 -0.75833412 1.99713769 2.13614937 0.00000000
|
||
39 -0.34907390 1.46659384 -1.14311641 -2.01955479 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.05859626
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.50166895
|
||
42 0.00237070 -0.05114230 -0.04883941 0.14338729 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.21300744
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.82365249
|
||
45 -0.00078055 0.19612704 0.17604587 -0.52330329 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.10884852
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.93190111
|
||
48 0.01883840 -0.08838994 -0.07842657 0.25043479 0.00000000
|
||
49 -0.00489906 0.00744017 -0.01799982 -0.01462472 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017194
|
||
52 -0.00489906 0.00744017 -0.01799982 -0.01462472 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00147209
|
||
54 -0.00489232 0.00749111 -0.01581267 -0.01590802 0.00000000
|
||
55 -0.03739701 0.07980008 -0.22046412 -0.22162573 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00105554
|
||
58 -0.03739701 0.07980008 -0.22046412 -0.22162573 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00903697
|
||
60 -0.04023057 0.07298951 -0.22473079 -0.20520805 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.08547664
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.32727268
|
||
63 0.00143599 -0.03449009 -0.02699756 0.09350748 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.03822632
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03841859
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.73180396
|
||
68 0.00143599 -0.03449009 -0.02699756 0.09350748 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.32891886
|
||
70 0.00169048 -0.07574561 -0.07467607 0.20542449 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.08785315 0.00000000 0.00000000 0.36510536
|
||
2 0.00000000 0.08148881 0.00000000 0.00000000 -0.25166343
|
||
3 0.00000000 -0.97832510 0.00000000 0.00000000 1.48700384
|
||
4 0.00000000 0.35214390 0.00000000 0.00000000 0.89422891
|
||
5 0.50166876 0.00000000 -0.00397583 -0.62621276 0.00000000
|
||
6 -0.05859624 0.00000000 0.62621276 -0.00397583 0.00000000
|
||
7 0.00000000 0.57937891 0.00000000 0.00000000 0.77568887
|
||
8 -1.82365178 0.00000000 0.01453883 2.28993962 0.00000000
|
||
9 0.21300736 0.00000000 -2.28993962 0.01453883 0.00000000
|
||
10 0.00000000 -2.12056456 0.00000000 0.00000000 -2.88226609
|
||
11 0.93190078 0.00000000 -0.00874463 -1.37732348 0.00000000
|
||
12 -0.10884848 0.00000000 1.37732348 -0.00874463 0.00000000
|
||
13 0.00000000 1.10301185 0.00000000 0.00000000 2.79733951
|
||
14 0.00000000 0.00436517 0.00000000 0.00000000 0.01240010
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00147209 0.00000000 0.00001014 0.00159656 0.00000000
|
||
17 0.00000000 0.00436517 0.00000000 0.00000000 0.01240010
|
||
18 -0.00017194 0.00000000 -0.00159656 0.00001014 0.00000000
|
||
19 0.00000000 0.01292148 0.00000000 0.00000000 -0.01769097
|
||
20 0.00000000 0.08558214 0.00000000 0.00000000 -0.10837867
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00903696 0.00000000 -0.00007653 -0.01205434 0.00000000
|
||
23 0.00000000 0.08558214 0.00000000 0.00000000 -0.10837867
|
||
24 0.00105554 0.00000000 0.01205434 -0.00007653 0.00000000
|
||
25 0.00000000 0.08060594 0.00000000 0.00000000 0.04758748
|
||
26 0.73180369 0.00000000 -0.00576488 -0.90799841 0.00000000
|
||
27 -0.03822630 0.00000000 0.40606923 -0.00257813 0.00000000
|
||
28 0.00000000 0.37026449 0.00000000 0.00000000 0.49595543
|
||
29 0.32727256 0.00000000 -0.00257813 -0.40606923 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.32891873 0.00000000 -0.00258527 -0.40719340 0.00000000
|
||
32 -0.08547661 0.00000000 0.90799841 -0.00576488 0.00000000
|
||
33 0.00000000 0.37026449 0.00000000 0.00000000 0.49595543
|
||
34 -0.03841858 0.00000000 0.40719340 -0.00258527 0.00000000
|
||
35 0.00000000 0.85826439 0.00000000 0.00000000 1.10531906
|
||
36 0.00000000 0.08785343 0.00000000 0.00000000 -0.36510522
|
||
37 0.00000000 0.08148876 0.00000000 0.00000000 0.25166354
|
||
38 0.00000000 -0.97832471 0.00000000 0.00000000 -1.48700456
|
||
39 0.00000000 0.35214421 0.00000000 0.00000000 -0.89422873
|
||
40 0.50166895 0.00000000 0.00397583 0.62621271 0.00000000
|
||
41 -0.05859626 0.00000000 -0.62621271 0.00397583 0.00000000
|
||
42 0.00000000 -0.57937918 0.00000000 0.00000000 0.77568877
|
||
43 -1.82365249 0.00000000 -0.01453883 -2.28993946 0.00000000
|
||
44 0.21300744 0.00000000 2.28993946 -0.01453883 0.00000000
|
||
45 0.00000000 2.12056560 0.00000000 0.00000000 -2.88226580
|
||
46 0.93190111 0.00000000 0.00874463 1.37732333 0.00000000
|
||
47 -0.10884852 0.00000000 -1.37732333 0.00874463 0.00000000
|
||
48 0.00000000 -1.10301271 0.00000000 0.00000000 2.79733926
|
||
49 0.00000000 0.00436517 0.00000000 0.00000000 -0.01240009
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00147209 0.00000000 0.00001014 0.00159655 0.00000000
|
||
52 0.00000000 0.00436517 0.00000000 0.00000000 -0.01240009
|
||
53 0.00017194 0.00000000 -0.00159655 0.00001014 0.00000000
|
||
54 0.00000000 0.01292148 0.00000000 0.00000000 0.01769097
|
||
55 0.00000000 0.08558212 0.00000000 0.00000000 0.10837873
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00903697 0.00000000 -0.00007653 -0.01205430 0.00000000
|
||
58 0.00000000 0.08558212 0.00000000 0.00000000 0.10837873
|
||
59 -0.00105554 0.00000000 0.01205430 -0.00007653 0.00000000
|
||
60 0.00000000 0.08060594 0.00000000 0.00000000 -0.04758738
|
||
61 0.73180396 0.00000000 0.00576488 0.90799833 0.00000000
|
||
62 -0.03822632 0.00000000 -0.40606920 0.00257813 0.00000000
|
||
63 0.00000000 -0.37026466 0.00000000 0.00000000 0.49595537
|
||
64 0.32727268 0.00000000 0.00257813 0.40606920 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.32891886 0.00000000 0.00258527 0.40719337 0.00000000
|
||
67 -0.08547664 0.00000000 -0.90799833 0.00576488 0.00000000
|
||
68 0.00000000 -0.37026466 0.00000000 0.00000000 0.49595537
|
||
69 -0.03841859 0.00000000 -0.40719337 0.00258527 0.00000000
|
||
70 0.00000000 -0.85826478 0.00000000 0.00000000 1.10531893
|
||
11 12 13 14 15
|
||
1 -2.03911378 -1.99683240 -0.43079403 0.00000000 0.00000000
|
||
2 -0.94608661 -1.23628321 -0.14284932 0.00000000 0.00000000
|
||
3 4.53600280 6.17288536 0.86948745 0.00000000 0.00000000
|
||
4 -0.29155514 -0.71891982 -0.04093711 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.41404435 1.31237332
|
||
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|
||
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|
||
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|
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9 0.00000000 0.00000000 0.00000000 -4.95018279 1.56174711
|
||
10 -0.85651662 -0.24679748 5.45453077 0.00000000 0.00000000
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||
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|
||
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|
||
13 0.15842438 1.03368198 -1.14038913 0.00000000 0.00000000
|
||
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|
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|
||
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|
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|
||
25 -0.75836599 -0.66214020 -0.01557333 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.61121615 1.93733778
|
||
27 0.00000000 0.00000000 0.00000000 0.86640379 -0.27334417
|
||
28 0.13116234 0.03126536 -0.92407617 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.27334417 0.86640379
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.27416137 0.86899403
|
||
32 0.00000000 0.00000000 0.00000000 1.93733778 -0.61121615
|
||
33 0.13116234 0.03126536 -0.92407617 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.86899403 -0.27416137
|
||
35 0.33566545 0.08186291 -2.15336621 0.00000000 0.00000000
|
||
36 -2.03911148 1.99683481 -0.43079399 0.00000000 0.00000000
|
||
37 -0.94608511 1.23628433 -0.14284932 0.00000000 0.00000000
|
||
38 4.53599526 -6.17289077 0.86948759 0.00000000 0.00000000
|
||
39 -0.29155424 0.71892014 -0.04093715 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.41404423 1.31237292
|
||
41 0.00000000 0.00000000 0.00000000 1.31237292 -0.41404423
|
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|
||
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|
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44 0.00000000 0.00000000 0.00000000 -4.95018122 1.56174661
|
||
45 0.85651591 -0.24679852 -5.45453082 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.28679565 0.90904020
|
||
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|
||
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|
||
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|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
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|
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53 0.00000000 0.00000000 0.00000000 -0.03797129 0.01197967
|
||
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|
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|
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
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|
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59 0.00000000 0.00000000 0.00000000 0.30083719 -0.09491197
|
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60 -0.75836527 0.66214118 -0.01557343 0.00000000 0.00000000
|
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61 0.00000000 0.00000000 0.00000000 0.61121597 1.93733719
|
||
62 0.00000000 0.00000000 0.00000000 0.86640353 -0.27334409
|
||
63 -0.13116223 0.03126552 0.92407619 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.27334409 0.86640353
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.27416129 0.86899377
|
||
67 0.00000000 0.00000000 0.00000000 1.93733719 -0.61121597
|
||
68 -0.13116223 0.03126552 0.92407619 0.00000000 0.00000000
|
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|
||
70 -0.33566521 0.08186333 2.15336626 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 -1.67170747 -0.06843908 -0.75099070
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8 0.00000000 0.00000000 0.25962744 -6.34171468 1.28915014
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9 0.00000000 0.00000000 6.34171468 0.25962744 2.83174648
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12 0.00000000 0.00000000 -1.37260731 -0.05619403 -0.40790871
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|
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20 -0.63369603 -0.00022704 0.00000000 0.00000000 0.00000000
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|
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23 0.63369603 0.00022704 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.03775340 -0.00154561 -0.53475272
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -0.10042840 2.45308537 -0.50841268
|
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27 0.00000000 0.00000000 -1.09705313 -0.04491295 -0.49943875
|
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28 -0.01116120 -0.00000400 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.04491295 1.09705313 -0.22736906
|
||
30 0.00000462 -0.01288784 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.04512818 1.10231035 -0.22378115
|
||
32 0.00000000 0.00000000 -2.45308537 -0.10042840 -1.11677901
|
||
33 0.01116120 0.00000400 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -1.10231035 -0.04512818 -0.49155756
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.06843911 -1.67170803 -0.34188787
|
||
41 0.00000000 0.00000000 1.67170803 0.06843911 -0.75099070
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.25962753 6.34171666 1.28915011
|
||
44 0.00000000 0.00000000 -6.34171666 -0.25962753 2.83174642
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.05619405 -1.37260760 -0.18570009
|
||
47 0.00000000 0.00000000 1.37260760 0.05619405 -0.40790870
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.09139691 0.00003275 0.00000000 0.00000000 0.00000000
|
||
50 -0.00003781 0.10553606 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00011028 -0.00269381 -0.03252839
|
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52 -0.09139691 -0.00003275 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00269381 0.00011028 -0.07145185
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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55 -0.63369596 -0.00022704 0.00000000 0.00000000 0.00000000
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48 -0.83709663 0.00000000 0.00000000 0.25793786 0.78514129
|
||
49 0.23684559 0.00000000 0.00000000 -0.51697304 -0.47480856
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.16805780 0.87417002 0.00000000 0.00000000
|
||
52 0.23684559 0.00000000 0.00000000 -0.51697304 -0.47480856
|
||
53 0.00000000 0.87417002 0.16805780 0.00000000 0.00000000
|
||
54 -0.69112347 0.00000000 0.00000000 0.79048564 0.62836471
|
||
55 -0.20188377 0.00000000 0.00000000 0.53630366 0.78353474
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.14105237 -0.73369846 0.00000000 0.00000000
|
||
58 -0.20188377 0.00000000 0.00000000 0.53630366 0.78353474
|
||
59 0.00000000 -0.73369846 -0.14105237 0.00000000 0.00000000
|
||
60 -0.41070163 0.00000000 0.00000000 -0.28333504 -1.88147781
|
||
61 0.00000000 0.08128870 -0.42283157 0.00000000 0.00000000
|
||
62 0.00000000 -0.18909603 -0.03635341 0.00000000 0.00000000
|
||
63 -1.59138063 0.00000000 0.00000000 0.15601160 -2.17886436
|
||
64 0.00000000 0.03635341 -0.18909603 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.04952490 0.25760890 0.00000000 0.00000000
|
||
67 0.00000000 -0.42283157 -0.08128870 0.00000000 0.00000000
|
||
68 -1.59138063 0.00000000 0.00000000 0.15601160 -2.17886436
|
||
69 0.00000000 0.25760890 0.04952490 0.00000000 0.00000000
|
||
70 -2.17483051 0.00000000 0.00000000 0.73889605 -3.07724627
|
||
61 62 63 64 65
|
||
1 4.90022178 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -1.00090219 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -3.39111421 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -1.28044044 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.29674526 0.87324058 -0.00872206 1.08998164
|
||
6 0.00000000 0.87324058 -0.29674526 -1.08998164 -0.00872206
|
||
7 0.95282782 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -2.01247928 -5.92217908 0.05469147 -6.83470639
|
||
9 0.00000000 -5.92217908 2.01247928 6.83470639 0.05469147
|
||
10 -5.86643997 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.13974503 0.41123162 -0.00458740 0.57327997
|
||
12 0.00000000 0.41123162 -0.13974503 -0.57327997 -0.00458740
|
||
13 0.42514175 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.24418164 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.01079172 0.03175710 0.00021024 -0.02627330
|
||
17 -0.24418164 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.03175710 -0.01079172 0.02627330 0.00021024
|
||
19 -0.10602337 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.38371513 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00046123 -0.00135727 0.00006021 -0.00752489
|
||
23 0.38371513 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00135727 0.00046123 0.00752489 0.00006021
|
||
25 0.27870016 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 1.13543019 3.34126220 -0.03034006 3.79154972
|
||
27 0.00000000 1.49425788 -0.50777982 -1.69563258 -0.01356849
|
||
28 1.55503286 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.50777982 1.49425788 -0.01356849 1.69563258
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.50926539 1.49862950 -0.01326174 1.65729858
|
||
32 0.00000000 3.34126220 -1.13543019 -3.79154972 -0.03034006
|
||
33 1.55503286 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 1.49862950 -0.50926539 -1.65729858 -0.01326174
|
||
35 3.18445180 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 4.90022071 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.00090195 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -3.39111403 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -1.28044018 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.29674362 0.87323574 0.00872209 -1.08998582
|
||
41 0.00000000 0.87323574 -0.29674362 1.08998582 0.00872209
|
||
42 -0.95282893 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -2.01246905 -5.92214898 -0.05469170 6.83473504
|
||
44 0.00000000 -5.92214898 2.01246905 -6.83473504 -0.05469170
|
||
45 5.86644358 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.13974418 0.41122910 0.00458741 -0.57328196
|
||
47 0.00000000 0.41122910 -0.13974418 0.57328196 0.00458741
|
||
48 -0.42514130 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.24418168 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.01079176 -0.03175721 0.00021024 -0.02627317
|
||
52 -0.24418168 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.03175721 0.01079176 0.02627317 0.00021024
|
||
54 -0.10602299 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.38371525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00046121 0.00135723 0.00006021 -0.00752489
|
||
58 0.38371525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00135723 -0.00046121 0.00752489 0.00006021
|
||
60 0.27869886 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 1.13542452 3.34124551 0.03034019 -3.79156590
|
||
62 0.00000000 1.49425042 -0.50777728 1.69563982 0.01356855
|
||
63 -1.55503379 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.50777728 1.49425042 0.01356855 -1.69563982
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.50926291 1.49862221 0.01326180 -1.65730583
|
||
67 0.00000000 3.34124551 -1.13542452 3.79156590 0.03034019
|
||
68 -1.55503379 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 1.49862221 -0.50926291 1.65730583 0.01326180
|
||
70 -3.18445274 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -7.91506257 8.66228110 3.74776225 -54.46071691 -56.40686790
|
||
2 1.47147299 -1.98939080 -0.99954124 26.40535726 27.10100731
|
||
3 5.21104809 -5.47442878 -1.91481584 31.90384156 33.87748898
|
||
4 2.12430158 -2.35745253 -0.77565921 15.42428912 15.62637993
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.94601882 -0.66183838 -0.27732018 0.09622616 0.67290715
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -8.08926740 3.49763781 -1.79398885 -0.20368788 -2.56232995
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.25090000 -0.19805551 1.01576080 -0.04109291 0.32680300
|
||
14 0.37540863 -0.23494843 -0.01521127 -3.52330011 -3.62040338
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.37540863 -0.23494843 -0.01521127 -3.52330011 -3.62040338
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.60905698 -0.68801450 -0.37618939 -3.45965458 -3.59957033
|
||
20 -0.41946142 0.42455615 0.06514273 -3.27158808 -3.46863422
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.41946142 0.42455615 0.06514273 -3.27158808 -3.46863422
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.70832410 0.66951913 1.50636664 -3.25724284 -3.86120699
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 1.92025500 -0.98139987 0.35218098 0.11498860 0.51051024
|
||
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 1.92025500 -0.98139987 0.35218098 0.11498860 0.51051024
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 3.37014775 -1.85142624 2.09091980 0.07610043 1.03960829
|
||
36 7.91499041 8.66234860 -3.74776354 -54.46070689 56.40687758
|
||
37 -1.47145634 -1.98940333 0.99954152 26.40535244 -27.10101200
|
||
38 -5.21100252 -5.47447330 1.91481671 31.90383555 -33.87749465
|
||
39 -2.12428194 -2.35747064 0.77565955 15.42428635 -15.62638267
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.94601303 0.66185445 -0.27732001 -0.09622606 0.67290718
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.08923674 -3.49770483 -1.79399020 0.20368748 -2.56233001
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.25089827 0.19805769 1.01576090 0.04109296 0.32680300
|
||
49 -0.37540676 -0.23495166 0.01521132 -3.52329946 3.62040400
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.37540676 -0.23495166 0.01521132 -3.52329946 3.62040400
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.60905108 -0.68801961 0.37618945 -3.45965394 3.59957094
|
||
55 0.41945793 0.42455976 -0.06514281 -3.27158747 3.46863480
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.41945793 0.42455976 -0.06514281 -3.27158747 3.46863480
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.70831842 0.66953328 -1.50636673 -3.25724217 3.86120757
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 1.92024640 0.98141577 0.35218133 -0.11498852 0.51051027
|
||
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 1.92024640 0.98141577 0.35218133 -0.11498852 0.51051027
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 3.37013151 1.85145426 2.09092056 -0.07610027 1.03960832
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.63027132
|
||
2 -0.38152324
|
||
3 0.21779019
|
||
4 0.27028408
|
||
5 0.39364889
|
||
6 0.39364889
|
||
7 0.55233807
|
||
8 0.61875191
|
||
9 0.61875191
|
||
10 0.92468912
|
||
11 1.11099796
|
||
12 1.17652243
|
||
13 1.63104101
|
||
14 1.69548085
|
||
15 1.69548085
|
||
16 1.92093322
|
||
17 1.92093322
|
||
18 1.92590233
|
||
19 1.92590233
|
||
20 1.96228064
|
||
21 1.96228064
|
||
22 2.20673358
|
||
23 2.20673358
|
||
24 2.27869575
|
||
25 2.58613035
|
||
26 2.73957149
|
||
27 2.73957149
|
||
28 3.03084953
|
||
29 3.07605468
|
||
30 3.73385932
|
||
31 4.39469870
|
||
32 4.39469870
|
||
33 4.48157939
|
||
34 4.50750778
|
||
35 4.50750778
|
||
36 4.87161547
|
||
37 5.63792719
|
||
38 5.63792719
|
||
39 5.78325212
|
||
40 5.78325212
|
||
41 5.99740377
|
||
42 6.00634855
|
||
43 6.00634855
|
||
44 6.08324066
|
||
45 6.08324066
|
||
46 6.36072140
|
||
47 6.36072140
|
||
48 7.16918023
|
||
49 7.16918023
|
||
50 8.06454291
|
||
51 8.06454291
|
||
52 8.20309932
|
||
53 8.20309932
|
||
54 8.20591513
|
||
55 8.20591513
|
||
56 8.25827725
|
||
57 8.59829903
|
||
58 8.59829903
|
||
59 8.90841277
|
||
60 9.18913502
|
||
61 9.55711335
|
||
62 9.67950934
|
||
63 9.67950934
|
||
64 9.74187911
|
||
65 9.74187911
|
||
66 9.85253271
|
||
67 9.88974658
|
||
68 10.38712664
|
||
69 22.54529481
|
||
70 23.64891508
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.00557446
|
||
2 0.13376098
|
||
3 0.29988254
|
||
4 0.41861378
|
||
5 0.46678513
|
||
6 0.46678513
|
||
7 0.64876011
|
||
8 0.68404239
|
||
9 0.68404239
|
||
10 0.98582106
|
||
11 1.20059980
|
||
12 1.26254186
|
||
13 1.72315171
|
||
14 1.75971829
|
||
15 1.75971829
|
||
16 1.97279623
|
||
17 1.97279623
|
||
18 1.99477673
|
||
19 1.99477673
|
||
20 2.02309132
|
||
21 2.02309132
|
||
22 2.25243537
|
||
23 2.25243537
|
||
24 2.35417600
|
||
25 2.63706313
|
||
26 2.78232941
|
||
27 2.78232941
|
||
28 3.11377683
|
||
29 3.14396563
|
||
30 3.78659209
|
||
31 4.44741596
|
||
32 4.44741596
|
||
33 4.52764068
|
||
34 4.55662369
|
||
35 4.55662369
|
||
36 4.91437616
|
||
37 5.67399166
|
||
38 5.67399166
|
||
39 5.81850357
|
||
40 5.81850357
|
||
41 6.03956284
|
||
42 6.03956284
|
||
43 6.03964250
|
||
44 6.11616707
|
||
45 6.11616707
|
||
46 6.39343054
|
||
47 6.39343054
|
||
48 7.20325135
|
||
49 7.20325135
|
||
50 8.11149437
|
||
51 8.11149437
|
||
52 8.24985573
|
||
53 8.24985573
|
||
54 8.25190168
|
||
55 8.25190168
|
||
56 8.30027226
|
||
57 8.64033217
|
||
58 8.64033217
|
||
59 8.95317238
|
||
60 9.22924822
|
||
61 9.60906295
|
||
62 9.72544933
|
||
63 9.72544933
|
||
64 9.78719416
|
||
65 9.78719416
|
||
66 9.90765917
|
||
67 9.94666454
|
||
68 10.42998520
|
||
69 22.55883994
|
||
70 23.66265450
|
||
|
||
Total CPU time for UHF = 1.518 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.163 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 | 0.612242 | 16.659949 |
|
||
| 2 | 0.680622 | 18.520657 |
|
||
| 3 | 0.796918 | 21.685233 |
|
||
| 4 | 0.796918 | 21.685233 |
|
||
| 5 | 0.875410 | 23.821106 |
|
||
| 6 | 0.920555 | 25.049571 |
|
||
| 7 | 0.987896 | 26.882012 |
|
||
| 8 | 1.013982 | 27.591850 |
|
||
| 9 | 1.013982 | 27.591850 |
|
||
| 10 | 1.096376 | 29.833924 |
|
||
| 11 | 1.096376 | 29.833924 |
|
||
| 12 | 1.215998 | 33.089002 |
|
||
| 13 | 1.273017 | 34.640566 |
|
||
| 14 | 1.273017 | 34.640566 |
|
||
| 15 | 1.348114 | 36.684051 |
|
||
| 16 | 1.518181 | 41.311808 |
|
||
| 17 | 1.580652 | 43.011742 |
|
||
| 18 | 1.587651 | 43.202171 |
|
||
| 19 | 1.789697 | 48.700138 |
|
||
| 20 | 1.839066 | 50.043523 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -17.150556 -0.151689| 0.354692 -1.145173| 0.949026 0.973519| -16.813945 -1.266537|
|
||
| 2| -10.381776 3.639822| -0.028511 -0.618933| 0.965138 0.985119| -10.409293 3.030099|
|
||
| 3| 5.926373 8.160220| -0.164620 -0.881741| 0.994039 0.971791| 5.762734 7.303352|
|
||
| 4| 7.354804 11.391061| -0.152300 -1.359714| 0.993674 0.954162| 7.203468 10.093673|
|
||
| 5| 10.711732 12.701870| -0.424439 -0.737993| 0.986079 0.975034| 10.293202 11.982302|
|
||
| 6| 10.711732 12.701870| -0.424439 -0.737993| 0.986079 0.975034| 10.293202 11.982302|
|
||
| 7| 15.029885 17.653662| -0.479362 -0.879006| 0.985007 0.941151| 14.557710 16.826384|
|
||
| 8| 16.837097 18.613741| -0.388286 -0.767053| 0.986672 0.936162| 16.453987 17.895656|
|
||
| 9| 16.837097 18.613741| -0.388286 -0.767053| 0.986672 0.936162| 16.453987 17.895656|
|
||
| 10| 25.162073 26.825557| -0.682984 -0.510637| 0.833933 0.382550| 24.592510 26.630213|
|
||
| 11| 30.231794 32.669985| -0.479195 -0.557413| 0.466628 0.408088| 30.008189 32.442511|
|
||
| 12| 32.014806 34.355514| -1.410601 -2.817557| 0.266213 0.206704| 31.639286 33.773114|
|
||
| 13| 44.382887 46.889346| -0.699819 -0.753782| 0.821434 0.562310| 43.808031 46.465487|
|
||
| 14| 46.136384 47.884374| -0.975742 -0.659963| 0.634567 0.368348| 45.517210 47.641278|
|
||
| 15| 46.136384 47.884374| -0.975742 -0.659963| 0.634567 0.368348| 45.517210 47.641278|
|
||
| 16| 52.271255 53.682520| -0.811964 0.669869| 0.373215 0.251150| 51.968218 53.850757|
|
||
| 17| 52.271255 53.682520| -0.811964 0.669869| 0.373215 0.251150| 51.968218 53.850757|
|
||
| 18| 52.406472 54.280640| 0.112494 -1.577858| 0.563918 0.277298| 52.469909 53.843103|
|
||
| 19| 52.406472 54.280640| 0.112494 -1.577858| 0.563918 0.277298| 52.469909 53.843103|
|
||
| 20| 53.396376 55.051119| -0.530155 -0.643414| 0.896753 0.890137| 52.920958 54.478392|
|
||
| 21| 53.396376 55.051119| -0.530155 -0.643414| 0.896753 0.890137| 52.920958 54.478392|
|
||
| 22| 60.048279 61.291888| -0.772065 -0.982919| 0.940394 0.880987| 59.322234 60.425950|
|
||
| 23| 60.048279 61.291888| -0.772065 -0.982919| 0.940394 0.880987| 59.322234 60.425950|
|
||
| 24| 62.006470 64.060392| -0.365713 -1.156189| 0.175360 0.414285| 61.942338 63.581401|
|
||
| 25| 70.372191 71.758143| -1.060086 -0.866329| 0.823747 0.629863| 69.498949 71.212475|
|
||
| 26| 74.547537 75.711040| -1.639943 -1.443281| 0.750914 0.592019| 73.316081 74.856590|
|
||
| 27| 74.547537 75.711040| -1.639943 -1.443281| 0.750914 0.592019| 73.316081 74.856590|
|
||
| 28| 82.473617 84.730183| 0.239620 -1.487610| 0.163166 0.041518| 82.512714 84.668421|
|
||
| 29| 83.703711 85.551663| 1.924417 2.061119| 0.343675 0.307544| 84.365085 86.185547|
|
||
| 30| 101.603487 103.038419| 0.074845 0.495469| 0.494803 0.310280| 101.640521 103.192153|
|
||
| 31| 119.585843 121.020352| -0.522372 -0.554289| 0.763997 0.696198| 119.186752 120.634457|
|
||
| 32| 119.585843 121.020352| -0.522372 -0.554289| 0.763997 0.696198| 119.186752 120.634457|
|
||
| 33| 121.949987 123.203378| -0.317756 -0.151785| 0.761751 0.602080| 121.707936 123.111991|
|
||
| 34| 122.655534 123.992046| -0.791700 -0.971428| 0.703627 0.789478| 122.098473 123.225125|
|
||
| 35| 122.655534 123.992046| -0.791700 -0.971428| 0.703627 0.789478| 122.098473 123.225125|
|
||
| 36| 132.563409 133.726987| -0.641673 -1.021968| 0.391349 0.665327| 132.312291 133.047044|
|
||
| 37| 153.415813 154.397177| -1.378530 -0.968780| 0.436293 0.635207| 152.814371 153.781802|
|
||
| 38| 153.415813 154.397177| -1.378530 -0.968780| 0.436293 0.635207| 152.814371 153.781802|
|
||
| 39| 157.370306 158.329547| -0.555535 -0.599170| 0.907422 0.930900| 156.866202 157.771780|
|
||
| 40| 157.370306 158.329547| -0.555535 -0.599170| 0.907422 0.930900| 156.866202 157.771780|
|
||
| 41| 163.197669 164.344876| -0.617294 -0.858452| 0.786801 0.954390| 162.711981 163.525577|
|
||
| 42| 163.441069 164.344876| -0.818517 -0.858452| 0.956719 0.954390| 162.657979 163.525577|
|
||
| 43| 163.441069 164.347044| -0.818517 -0.551286| 0.956719 0.855967| 162.657979 163.875160|
|
||
| 44| 165.533410 166.429383| -0.885882 -0.932299| 0.953544 0.950150| 164.688683 165.543559|
|
||
| 45| 165.533410 166.429383| -0.885882 -0.932299| 0.953544 0.950150| 164.688683 165.543559|
|
||
| 46| 173.084045 173.974107| -0.153419 -2.486729| 0.189171 0.198098| 173.055023 173.481490|
|
||
| 47| 173.084045 173.974107| -0.153419 -2.486729| 0.189171 0.198098| 173.055023 173.481490|
|
||
| 48| 195.083331 196.010453| 0.455983 0.851557| 0.139899 0.114283| 195.147123 196.107772|
|
||
| 49| 195.083331 196.010453| 0.455983 0.851557| 0.139899 0.114283| 195.147123 196.107772|
|
||
| 50| 219.447390 220.725005| -2.375980 -2.882983| 0.474317 0.366826| 218.320423 219.667450|
|
||
| 51| 219.447390 220.725005| -2.375980 -2.882983| 0.474317 0.366826| 218.320423 219.667450|
|
||
| 52| 223.217702 224.490009| -0.548028 -0.948242| 0.308958 0.385219| 223.048384 224.124728|
|
||
| 53| 223.217702 224.490009| -0.548028 -0.948242| 0.308958 0.385219| 223.048384 224.124728|
|
||
| 54| 223.294324 224.545682| -2.220431 -2.435458| 0.676645 0.553574| 221.791880 223.197475|
|
||
| 55| 223.294324 224.545682| -2.220431 -2.435458| 0.676645 0.553574| 221.791880 223.197475|
|
||
| 56| 224.719170 225.861913| -2.182734 0.850146| 0.093469 0.262553| 224.515152 226.085121|
|
||
| 57| 233.971634 235.115414| -0.301203 -1.007189| 0.160207 0.113944| 233.923379 235.000651|
|
||
| 58| 233.971634 235.115414| -0.301203 -1.007189| 0.160207 0.113944| 233.923379 235.000651|
|
||
| 59| 242.410259 243.628230| -1.788189 -2.075782| 0.680094 0.432128| 241.194122 242.731227|
|
||
| 60| 250.049100 251.140636| -2.848635 -2.332834| 0.184995 0.512618| 249.522118 249.944783|
|
||
| 61| 260.062301 261.475921| -1.928984 -1.882400| 0.777090 0.670744| 258.563306 260.213313|
|
||
| 62| 263.392865 264.642956| -1.738286 -1.817883| 0.883292 0.878534| 261.857451 263.045883|
|
||
| 63| 263.392865 264.642956| -1.738286 -1.817883| 0.883292 0.878534| 261.857451 263.045883|
|
||
| 64| 265.090033 266.323118| -1.914664 -1.996998| 0.850261 0.835109| 263.462068 264.655408|
|
||
| 65| 265.090033 266.323118| -1.914664 -1.996998| 0.850261 0.835109| 263.462068 264.655408|
|
||
| 66| 268.101071 269.601138| -1.721166 -2.566805| 0.224017 0.269591| 267.715501 268.909149|
|
||
| 67| 269.113712 270.662528| -2.294045 -2.513230| 0.736899 0.775206| 267.423231 268.714256|
|
||
| 68| 282.648113 283.814353| -3.348599 -3.218813| 0.443070 0.464694| 281.164450 282.318589|
|
||
| 69| 613.488720 613.857302| -0.924924 -0.927770| 0.968677 0.968465| 612.592767 612.958789|
|
||
| 70| 643.519757 643.893626| -0.018654 -0.012227| 0.694677 0.692125| 643.506799 643.885163|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -1.266537 eV
|
||
UG0W0 HOMO-LUMO gap : -1.266537 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.987970 au
|
||
RPA@UG0W0 correlation energy: -0.030258 au
|
||
GM@UG0W0 total energy : -1.015413 au
|
||
GM@UG0W0 correlation energy: -0.057702 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.088911 | -2.419383 |
|
||
| 2 | 0.025777 | 0.701429 |
|
||
| 3 | 0.247402 | 6.732155 |
|
||
| 4 | 0.341132 | 9.282670 |
|
||
| 5 | 0.401281 | 10.919421 |
|
||
| 6 | 0.423678 | 11.528866 |
|
||
| 7 | 0.466339 | 12.689719 |
|
||
| 8 | 0.466339 | 12.689719 |
|
||
| 9 | 0.599320 | 16.308327 |
|
||
| 10 | 0.619306 | 16.852180 |
|
||
| 11 | 0.619306 | 16.852180 |
|
||
| 12 | 0.649597 | 17.676430 |
|
||
| 13 | 0.681950 | 18.556806 |
|
||
| 14 | 0.771856 | 21.003283 |
|
||
| 15 | 0.771856 | 21.003283 |
|
||
| 16 | 0.856154 | 23.297137 |
|
||
| 17 | 0.943744 | 25.680595 |
|
||
| 18 | 0.943744 | 25.680595 |
|
||
| 19 | 1.051803 | 28.621018 |
|
||
| 20 | 1.185095 | 32.248071 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -2.419383 eV f = 0.0000 <S**2> = 0.0167
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.192179
|
||
1A -> 4B = 0.168740
|
||
2A -> 1B = -0.931218
|
||
2A -> 3B = 0.248408
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.701429 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.677913
|
||
1A -> 3B = 0.225921
|
||
2A -> 2B = 0.586370
|
||
2A -> 4B = 0.369501
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 6.732155 eV f = 0.0000 <S**2> = 0.1663
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.627343
|
||
1A -> 3B = -0.182050
|
||
2A -> 2B = 0.745589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.282670 eV f = 0.0000 <S**2> = 0.8864
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.216825
|
||
1A -> 4B = 0.267085
|
||
2A -> 1B = 0.334260
|
||
2A -> 3B = 0.869473
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.919421 eV f = 0.0000 <S**2> = 0.2258
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.849966
|
||
1A -> 4B = 0.266705
|
||
2A -> 1B = 0.138190
|
||
2A -> 3B = -0.353041
|
||
2A -> 7B = -0.247270
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.528866 eV f = 0.0000 <S**2> = 0.9026
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.318976
|
||
1A -> 3B = -0.264009
|
||
2A -> 2B = 0.290416
|
||
2A -> 4B = -0.853043
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 12.689719 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.131506
|
||
2A -> 5B = -0.726287
|
||
2A -> 6B = 0.665800
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 12.689719 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.131506
|
||
2A -> 5B = -0.665800
|
||
2A -> 6B = -0.726287
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.308327 eV f = 0.0000 <S**2> = 0.9726
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.209375
|
||
1A -> 3B = 0.903612
|
||
1A -> 7B = 0.111134
|
||
2A -> 4B = -0.330632
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.852180 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.738365
|
||
2A -> 8B = 0.659087
|
||
2A -> 9B = -0.115799
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.852180 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.738365
|
||
2A -> 8B = 0.115799
|
||
2A -> 9B = 0.659087
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.676430 eV f = 0.0000 <S**2> = 0.9802
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.355330
|
||
1A -> 4B = 0.279674
|
||
2A -> 7B = -0.884199
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.556806 eV f = 0.0000 <S**2> = 0.9042
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.258956
|
||
1A -> 4B = 0.850105
|
||
1A -> 10B = -0.116667
|
||
2A -> 3B = -0.221167
|
||
2A -> 7B = 0.370319
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.003283 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.659705
|
||
1A -> 6B = 0.118154
|
||
2A -> 8B = -0.739494
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.003283 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.118154
|
||
1A -> 6B = 0.659705
|
||
2A -> 9B = -0.739494
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.297137 eV f = 0.0000 <S**2> = 0.9731
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.121026
|
||
1A -> 7B = 0.908183
|
||
2A -> 10B = -0.380678
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.680595 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.918595
|
||
1A -> 9B = 0.352305
|
||
2A -> 5B = -0.159175
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.680595 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.352305
|
||
1A -> 9B = 0.918595
|
||
2A -> 6B = -0.159175
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.621018 eV f = 0.0000 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.376079
|
||
2A -> 10B = -0.910757
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 32.248071 eV f = 0.0000 <S**2> = 0.9962
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.129550
|
||
1A -> 10B = -0.290301
|
||
1A -> 12B = 0.261475
|
||
2A -> 11B = -0.904435
|
||
|
||
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 = -0.9577115246
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.564 seconds
|
||
|
||
Total CPU time for QuAcK = 18.416 seconds
|
||
|