2689 lines
196 KiB
Plaintext
2689 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000110 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.461955 seconds
|
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.4015070258
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------------------
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Nuclear repulsion energy = 0.2939873393
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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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Number of basis functions 70
|
||
------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.141 seconds
|
||
|
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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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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9661059766 | -0.6673485756 | 1.000000 |
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||
| 2 | -0.9804875349 | -0.6534123636 | 0.024564 |
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||
| 3 | -0.9822047167 | -0.6478428616 | 0.008968 |
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||
| 4 | -0.9824318811 | -0.6457506352 | 0.003360 |
|
||
| 5 | -0.9824652548 | -0.6449727551 | 0.001296 |
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||
| 6 | -0.9824706737 | -0.6446833370 | 0.000515 |
|
||
| 7 | -0.9824716326 | -0.6445753344 | 0.000211 |
|
||
| 8 | -0.9824718138 | -0.6445348999 | 0.000089 |
|
||
| 9 | -0.9824718496 | -0.6445197158 | 0.000038 |
|
||
| 10 | -0.9824718569 | -0.6445139982 | 0.000017 |
|
||
| 11 | -0.9824718584 | -0.6445118400 | 0.000007 |
|
||
| 12 | -0.9824718587 | -0.6445110236 | 0.000003 |
|
||
| 13 | -0.9824718588 | -0.6445107142 | 0.000002 |
|
||
| 14 | -0.9824718588 | -0.6445105968 | 0.000001 |
|
||
| 15 | -0.9824718588 | -0.6445105521 | 0.000000 |
|
||
| 16 | -0.9824718588 | -0.6445105351 | 0.000000 |
|
||
| 17 | -0.9824718588 | -0.6445105287 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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||
One-electron energy: -1.5477774473 au
|
||
One-electron a energy: -1.5477774473 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0638124475 au
|
||
Kinetic a energy: 1.0638124475 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.6115898949 au
|
||
Potential a energy: -2.6115898949 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2713182493 au
|
||
Two-electron aa energy: 0.2713182493 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9158287779 au
|
||
Hartree aa energy: 0.9158287779 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6445105287 au
|
||
Exchange a energy: -0.6445105287 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2764591980 au
|
||
Nuclear repulsion: 0.2939873393 au
|
||
UHF energy: -0.9824718588 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -11.625474 eV
|
||
UHF LUMO a energy: 6.324117 eV
|
||
UHF HOMOa-LUMOa gap: 17.949592 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.263177 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 -0.000002 0.000002
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69571418 -0.76345222 0.09203155 -0.01845400 0.00000000
|
||
2 -0.00467765 0.00098120 0.17482625 -0.19140065 0.00000000
|
||
3 -0.01494923 -0.01317984 -1.83958458 1.86522211 0.00000000
|
||
4 -0.05717409 -0.07968391 1.22119647 -2.09604919 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47619586
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03341619
|
||
7 -0.00333927 0.00021406 -0.07294857 -0.07134010 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.71376269
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.12026022
|
||
10 0.01696919 0.00558572 0.25987442 0.26591207 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94915827
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06660548
|
||
13 0.00267017 0.00922167 -0.13597030 -0.11018421 0.00000000
|
||
14 0.00052374 -0.00053173 0.01719846 -0.01489849 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055363
|
||
17 0.00052374 -0.00053173 0.01719846 -0.01489849 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003885
|
||
19 0.00049275 -0.00039834 0.01449692 -0.01661732 0.00000000
|
||
20 0.00006573 -0.00107848 0.18957754 -0.19361901 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00075648
|
||
23 0.00006573 -0.00107848 0.18957754 -0.19361901 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00005308
|
||
25 0.00290577 0.00027654 0.21252626 -0.18485406 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.69527834
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02181951
|
||
28 -0.00275711 -0.00047613 -0.04704508 -0.04879393 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.31093792
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30736683
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04878991
|
||
33 -0.00275711 -0.00047613 -0.04704508 -0.04879393 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02156892
|
||
35 -0.00542976 -0.00075072 -0.10155512 -0.10443829 0.00000000
|
||
36 0.69571355 0.76345256 0.09203124 0.01845411 0.00000000
|
||
37 -0.00467767 -0.00098119 0.17482580 0.19140109 0.00000000
|
||
38 -0.01494935 0.01317952 -1.83958020 -1.86522671 0.00000000
|
||
39 -0.05717376 0.07968428 1.22119142 2.09605218 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47619589
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03341619
|
||
42 0.00333928 0.00021414 0.07294872 -0.07133996 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.71376279
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.12026023
|
||
45 -0.01696921 0.00558545 -0.25987498 0.26591159 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.94915835
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.06660548
|
||
48 -0.00267007 0.00922192 0.13597050 -0.11018394 0.00000000
|
||
49 0.00052374 0.00053173 0.01719842 0.01489853 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00055363
|
||
52 0.00052374 0.00053173 0.01719842 0.01489853 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00003885
|
||
54 0.00049275 0.00039834 0.01449688 0.01661736 0.00000000
|
||
55 0.00006573 0.00107851 0.18957708 0.19361949 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00075648
|
||
58 0.00006573 0.00107851 0.18957708 0.19361949 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005308
|
||
60 0.00290577 -0.00027651 0.21252583 0.18485460 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69527838
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02181951
|
||
63 0.00275712 -0.00047608 0.04704519 -0.04879384 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31093794
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30736685
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04878991
|
||
68 0.00275712 -0.00047608 0.04704519 -0.04879384 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02156892
|
||
70 0.00542977 -0.00075061 0.10155534 -0.10443810 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.02503438 0.00000000 0.00000000 0.43440582
|
||
2 0.00000000 0.04349843 0.00000000 0.00000000 0.03179600
|
||
3 0.00000000 -0.59870707 0.00000000 0.00000000 -0.46050350
|
||
4 0.00000000 0.28857054 0.00000000 0.00000000 0.99056148
|
||
5 -0.03341619 0.00000000 -0.49652013 0.22367442 0.00000000
|
||
6 0.47619586 0.00000000 -0.22367442 -0.49652013 0.00000000
|
||
7 0.00000000 0.43558798 0.00000000 0.00000000 0.71484151
|
||
8 0.12026022 0.00000000 1.79675096 -0.80940771 0.00000000
|
||
9 -1.71376269 0.00000000 0.80940771 1.79675096 0.00000000
|
||
10 0.00000000 -1.56140479 0.00000000 0.00000000 -2.62224005
|
||
11 -0.06660548 0.00000000 -1.08880895 0.49049110 0.00000000
|
||
12 0.94915827 0.00000000 -0.49049110 -1.08880895 0.00000000
|
||
13 0.00000000 0.91098172 0.00000000 0.00000000 1.96005265
|
||
14 0.00000000 0.00393676 0.00000000 0.00000000 0.00912060
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003885 0.00000000 -0.00091590 0.00041260 0.00000000
|
||
17 0.00000000 0.00393676 0.00000000 0.00000000 0.00912060
|
||
18 0.00055363 0.00000000 -0.00041260 -0.00091590 0.00000000
|
||
19 0.00000000 0.00755671 0.00000000 0.00000000 0.00527318
|
||
20 0.00000000 0.06508012 0.00000000 0.00000000 0.05660885
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00005308 0.00000000 0.00669622 -0.00301654 0.00000000
|
||
23 0.00000000 0.06508012 0.00000000 0.00000000 0.05660885
|
||
24 -0.00075648 0.00000000 0.00301654 0.00669622 0.00000000
|
||
25 0.00000000 0.01893338 0.00000000 0.00000000 0.09978688
|
||
26 -0.04878991 0.00000000 -0.71823554 0.32355368 0.00000000
|
||
27 0.31093792 0.00000000 -0.14469760 -0.32120470 0.00000000
|
||
28 0.00000000 0.27961759 0.00000000 0.00000000 0.45639839
|
||
29 -0.02181951 0.00000000 -0.32120470 0.14469760 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.02156892 0.00000000 -0.32473357 0.14628731 0.00000000
|
||
32 0.69527834 0.00000000 -0.32355368 -0.71823554 0.00000000
|
||
33 0.00000000 0.27961759 0.00000000 0.00000000 0.45639839
|
||
34 0.30736683 0.00000000 -0.14628731 -0.32473357 0.00000000
|
||
35 0.00000000 0.62339457 0.00000000 0.00000000 1.03666438
|
||
36 0.00000000 -0.02503423 0.00000000 0.00000000 -0.43440556
|
||
37 0.00000000 0.04349838 0.00000000 0.00000000 -0.03179584
|
||
38 0.00000000 -0.59870678 0.00000000 0.00000000 0.46050268
|
||
39 0.00000000 0.28857038 0.00000000 0.00000000 -0.99056137
|
||
40 -0.03341619 0.00000000 0.49652009 -0.22367440 0.00000000
|
||
41 0.47619589 0.00000000 0.22367440 0.49652009 0.00000000
|
||
42 0.00000000 -0.43558796 0.00000000 0.00000000 0.71484152
|
||
43 0.12026023 0.00000000 -1.79675082 0.80940764 0.00000000
|
||
44 -1.71376279 0.00000000 -0.80940764 -1.79675082 0.00000000
|
||
45 0.00000000 1.56140469 0.00000000 0.00000000 -2.62224007
|
||
46 -0.06660548 0.00000000 1.08880888 -0.49049107 0.00000000
|
||
47 0.94915835 0.00000000 0.49049107 1.08880888 0.00000000
|
||
48 0.00000000 -0.91098169 0.00000000 0.00000000 1.96005264
|
||
49 0.00000000 0.00393675 0.00000000 0.00000000 -0.00912059
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00003885 0.00000000 -0.00091590 0.00041260 0.00000000
|
||
52 0.00000000 0.00393675 0.00000000 0.00000000 -0.00912059
|
||
53 -0.00055363 0.00000000 -0.00041260 -0.00091590 0.00000000
|
||
54 0.00000000 0.00755671 0.00000000 0.00000000 -0.00527317
|
||
55 0.00000000 0.06508008 0.00000000 0.00000000 -0.05660873
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00005308 0.00000000 0.00669622 -0.00301654 0.00000000
|
||
58 0.00000000 0.06508008 0.00000000 0.00000000 -0.05660873
|
||
59 0.00075648 0.00000000 0.00301654 0.00669622 0.00000000
|
||
60 0.00000000 0.01893335 0.00000000 0.00000000 -0.09978675
|
||
61 -0.04878991 0.00000000 0.71823548 -0.32355365 0.00000000
|
||
62 0.31093794 0.00000000 0.14469759 0.32120467 0.00000000
|
||
63 0.00000000 -0.27961758 0.00000000 0.00000000 0.45639839
|
||
64 -0.02181951 0.00000000 0.32120467 -0.14469759 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02156892 0.00000000 0.32473355 -0.14628729 0.00000000
|
||
67 0.69527838 0.00000000 0.32355365 0.71823548 0.00000000
|
||
68 0.00000000 -0.27961758 0.00000000 0.00000000 0.45639839
|
||
69 0.30736685 0.00000000 0.14628729 0.32473355 0.00000000
|
||
70 0.00000000 -0.62339453 0.00000000 0.00000000 1.03666439
|
||
11 12 13 14 15
|
||
1 2.06381879 -1.93255591 0.00877675 0.00000000 0.00000000
|
||
2 0.92320643 -1.14988630 -0.04502986 0.00000000 0.00000000
|
||
3 -4.70757988 5.41966763 0.27504887 0.00000000 0.00000000
|
||
4 0.37635995 -0.65091315 -0.08319915 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.48645536 -0.29666312
|
||
6 0.00000000 0.00000000 0.00000000 -0.29666312 -1.48645536
|
||
7 -0.01838648 0.22345197 1.33441416 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.61605937 1.12083939
|
||
9 0.00000000 0.00000000 0.00000000 1.12083939 5.61605937
|
||
10 0.05917732 -0.86082288 -5.04465476 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.03482809 -0.20652846
|
||
12 0.00000000 0.00000000 0.00000000 -0.20652846 -1.03482809
|
||
13 0.08941324 0.79295847 1.02280595 0.00000000 0.00000000
|
||
14 0.04492200 -0.03700224 -0.02053018 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.51338167 0.53089719 -0.04063323 -0.13131755 0.00000000
|
||
2 0.00038474 0.04178449 -0.25283437 0.28427090 0.00000000
|
||
3 -0.45392000 -0.72074411 2.09762738 -2.14457055 0.00000000
|
||
4 0.42044028 1.15217227 -1.16073847 1.85085629 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.52266521
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010002
|
||
7 -0.00499830 0.03050783 0.09092855 0.09691796 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.89934466
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00036345
|
||
10 0.02219173 -0.11723662 -0.32592482 -0.35396105 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.98642238
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018876
|
||
13 0.00216886 0.05104478 0.16103824 0.17790116 0.00000000
|
||
14 0.00539337 0.00716929 -0.01852604 0.01540492 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00070152
|
||
17 0.00539337 0.00716929 -0.01852604 0.01540492 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000013
|
||
19 0.00481403 0.00767724 -0.01510026 0.01732846 0.00000000
|
||
20 0.04225878 0.07485960 -0.22169417 0.22750849 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219722
|
||
23 0.04225878 0.07485960 -0.22169417 0.22750849 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000042
|
||
25 0.04848797 0.07069771 -0.25144026 0.21879278 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.76521081
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006548
|
||
28 -0.00371795 0.02122082 0.05876291 0.06508218 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.34221268
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.33806831
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014643
|
||
33 -0.00371795 0.02122082 0.05876291 0.06508218 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006469
|
||
35 -0.00731530 0.04551397 0.12660833 0.14028078 0.00000000
|
||
36 0.51338179 -0.53089731 -0.04063321 0.13131765 0.00000000
|
||
37 0.00038473 -0.04178446 -0.25283445 -0.28427068 0.00000000
|
||
38 -0.45391981 0.72074376 2.09762836 2.14456924 0.00000000
|
||
39 0.42043998 -1.15217195 -1.16073964 -1.85085578 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.52266509
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010002
|
||
42 0.00499829 0.03050793 -0.09092850 0.09691802 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.89934421
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00036345
|
||
45 -0.02219172 -0.11723695 0.32592461 -0.35396128 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.98642218
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018876
|
||
48 -0.00216892 0.05104494 -0.16103820 0.17790120 0.00000000
|
||
49 0.00539337 -0.00716928 -0.01852605 -0.01540491 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070152
|
||
52 0.00539337 -0.00716928 -0.01852605 -0.01540491 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000013
|
||
54 0.00481403 -0.00767724 -0.01510027 -0.01732845 0.00000000
|
||
55 0.04225876 -0.07485957 -0.22169427 -0.22750835 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00219720
|
||
58 0.04225876 -0.07485957 -0.22169427 -0.22750835 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000042
|
||
60 0.04848795 -0.07069766 -0.25144036 -0.21879263 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.76521064
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006548
|
||
63 0.00371795 0.02122088 -0.05876287 0.06508222 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.34221260
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.33806824
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014643
|
||
68 0.00371795 0.02122088 -0.05876287 0.06508222 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006469
|
||
70 0.00731529 0.04551410 -0.12660826 0.14028087 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.03559713 0.00000000 0.00000000 -0.32891750
|
||
2 0.00000000 0.09071171 0.00000000 0.00000000 0.06745815
|
||
3 0.00000000 -0.84174465 0.00000000 0.00000000 -0.02847723
|
||
4 0.00000000 0.31902667 0.00000000 0.00000000 -0.84926098
|
||
5 0.00010002 0.00000000 -0.53785758 0.25288624 0.00000000
|
||
6 0.52266521 0.00000000 -0.25288624 -0.53785758 0.00000000
|
||
7 0.00000000 0.49561263 0.00000000 0.00000000 -0.77267626
|
||
8 -0.00036345 0.00000000 1.96462905 -0.92371602 0.00000000
|
||
9 -1.89934466 0.00000000 0.92371602 1.96462905 0.00000000
|
||
10 0.00000000 -1.80206799 0.00000000 0.00000000 2.85624506
|
||
11 0.00018876 0.00000000 -1.12244374 0.52774302 0.00000000
|
||
12 0.98642238 0.00000000 -0.52774302 -1.12244374 0.00000000
|
||
13 0.00000000 0.96402017 0.00000000 0.00000000 -2.06727585
|
||
14 0.00000000 0.00556005 0.00000000 0.00000000 -0.00668525
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000013 0.00000000 -0.00082012 0.00038560 0.00000000
|
||
17 0.00000000 0.00556005 0.00000000 0.00000000 -0.00668525
|
||
18 0.00070152 0.00000000 -0.00038560 -0.00082012 0.00000000
|
||
19 0.00000000 0.00949846 0.00000000 0.00000000 -0.00174526
|
||
20 0.00000000 0.09578944 0.00000000 0.00000000 0.00411135
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000042 0.00000000 0.00474439 -0.00223068 0.00000000
|
||
23 0.00000000 0.09578944 0.00000000 0.00000000 0.00411135
|
||
24 -0.00219722 0.00000000 0.00223068 0.00474439 0.00000000
|
||
25 0.00000000 0.04375243 0.00000000 0.00000000 -0.05435772
|
||
26 0.00014643 0.00000000 -0.77998779 0.36672939 0.00000000
|
||
27 0.34221268 0.00000000 -0.16400637 -0.34882114 0.00000000
|
||
28 0.00000000 0.31949113 0.00000000 0.00000000 -0.49356561
|
||
29 0.00006548 0.00000000 -0.34882114 0.16400637 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00006469 0.00000000 -0.35268387 0.16582252 0.00000000
|
||
32 0.76521081 0.00000000 -0.36672939 -0.77998779 0.00000000
|
||
33 0.00000000 0.31949113 0.00000000 0.00000000 -0.49356561
|
||
34 0.33806831 0.00000000 -0.16582252 -0.35268387 0.00000000
|
||
35 0.00000000 0.71246371 0.00000000 0.00000000 -1.12314232
|
||
36 0.00000000 0.03559695 0.00000000 0.00000000 0.32891745
|
||
37 0.00000000 0.09071170 0.00000000 0.00000000 -0.06745811
|
||
38 0.00000000 -0.84174461 0.00000000 0.00000000 0.02847700
|
||
39 0.00000000 0.31902650 0.00000000 0.00000000 0.84926110
|
||
40 0.00010002 0.00000000 0.53785761 -0.25288626 0.00000000
|
||
41 0.52266509 0.00000000 0.25288626 0.53785761 0.00000000
|
||
42 0.00000000 -0.49561246 0.00000000 0.00000000 -0.77267631
|
||
43 -0.00036345 0.00000000 -1.96462915 0.92371607 0.00000000
|
||
44 -1.89934421 0.00000000 -0.92371607 -1.96462915 0.00000000
|
||
45 0.00000000 1.80206735 0.00000000 0.00000000 2.85624520
|
||
46 0.00018876 0.00000000 1.12244383 -0.52774306 0.00000000
|
||
47 0.98642218 0.00000000 0.52774306 1.12244383 0.00000000
|
||
48 0.00000000 -0.96401977 0.00000000 0.00000000 -2.06727598
|
||
49 0.00000000 0.00556005 0.00000000 0.00000000 0.00668526
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000013 0.00000000 -0.00082011 0.00038559 0.00000000
|
||
52 0.00000000 0.00556005 0.00000000 0.00000000 0.00668526
|
||
53 -0.00070152 0.00000000 -0.00038559 -0.00082011 0.00000000
|
||
54 0.00000000 0.00949846 0.00000000 0.00000000 0.00174526
|
||
55 0.00000000 0.09578943 0.00000000 0.00000000 -0.00411134
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000042 0.00000000 0.00474436 -0.00223067 0.00000000
|
||
58 0.00000000 0.09578943 0.00000000 0.00000000 -0.00411134
|
||
59 0.00219720 0.00000000 0.00223067 0.00474436 0.00000000
|
||
60 0.00000000 0.04375243 0.00000000 0.00000000 0.05435776
|
||
61 0.00014643 0.00000000 0.77998783 -0.36672941 0.00000000
|
||
62 0.34221260 0.00000000 0.16400638 0.34882116 0.00000000
|
||
63 0.00000000 -0.31949102 0.00000000 0.00000000 -0.49356564
|
||
64 0.00006548 0.00000000 0.34882116 -0.16400638 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00006469 0.00000000 0.35268389 -0.16582253 0.00000000
|
||
67 0.76521064 0.00000000 0.36672941 0.77998783 0.00000000
|
||
68 0.00000000 -0.31949102 0.00000000 0.00000000 -0.49356564
|
||
69 0.33806824 0.00000000 0.16582253 0.35268389 0.00000000
|
||
70 0.00000000 -0.71246346 0.00000000 0.00000000 -1.12314239
|
||
11 12 13 14 15
|
||
1 -2.12251814 2.02708722 0.10749007 0.00000000 0.00000000
|
||
2 -0.90641130 1.13889778 -0.00755685 0.00000000 0.00000000
|
||
3 4.65321226 -5.39606718 0.08108172 0.00000000 0.00000000
|
||
4 -0.29593576 0.60218477 -0.07831471 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.38158884 -0.42060880
|
||
6 0.00000000 0.00000000 0.00000000 0.42060880 -1.38158884
|
||
7 0.08031485 -0.17791350 1.33453261 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.18934591 1.57983654
|
||
9 0.00000000 0.00000000 0.00000000 -1.57983654 5.18934591
|
||
10 -0.29115502 0.69426843 -5.02649874 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.93993568 -0.28615258
|
||
12 0.00000000 0.00000000 0.00000000 0.28615258 -0.93993568
|
||
13 -0.02343956 -0.67418789 0.98760180 0.00000000 0.00000000
|
||
14 -0.04785065 0.03907401 -0.01851969 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.05442055 -0.01656771
|
||
17 -0.04785065 0.03907401 -0.01851969 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.01656771 -0.05442055
|
||
19 -0.03422561 0.04770242 0.03228354 0.00000000 0.00000000
|
||
20 -0.68238191 0.79040637 0.08494888 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.36934195 0.11244190
|
||
23 -0.68238191 0.79040637 0.08494888 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.11244190 0.36934195
|
||
25 -0.80403212 0.72391171 -0.41894633 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.05219819 -0.62476808
|
||
27 0.00000000 0.00000000 0.00000000 0.27940478 -0.91777093
|
||
28 0.05469608 -0.10498997 0.87416430 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.91777093 -0.27940478
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.89425755 -0.27224640
|
||
32 0.00000000 0.00000000 0.00000000 0.62476808 -2.05219819
|
||
33 0.05469608 -0.10498997 0.87416430 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.27224640 -0.89425755
|
||
35 0.10237534 -0.26603903 1.93379873 0.00000000 0.00000000
|
||
36 -2.12252095 -2.02708424 0.10749022 0.00000000 0.00000000
|
||
37 -0.90641291 -1.13889651 -0.00755681 0.00000000 0.00000000
|
||
38 4.65321984 5.39606064 0.08108153 0.00000000 0.00000000
|
||
39 -0.29593665 -0.60218439 -0.07831468 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.38158985 -0.42060910
|
||
41 0.00000000 0.00000000 0.00000000 0.42060910 -1.38158985
|
||
42 -0.08031514 -0.17791344 -1.33453266 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 5.18934976 1.57983771
|
||
44 0.00000000 0.00000000 0.00000000 -1.57983771 5.18934976
|
||
45 0.29115619 0.69426822 5.02649899 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.93993651 -0.28615283
|
||
47 0.00000000 0.00000000 0.00000000 0.28615283 -0.93993651
|
||
48 0.02343855 -0.67418797 -0.98760193 0.00000000 0.00000000
|
||
49 -0.04785070 -0.03907394 -0.01851969 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.05442056 0.01656771
|
||
52 -0.04785070 -0.03907394 -0.01851969 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.01656771 0.05442056
|
||
54 -0.03422568 -0.04770237 0.03228354 0.00000000 0.00000000
|
||
55 -0.68238298 -0.79040538 0.08494891 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.36934205 -0.11244193
|
||
58 -0.68238298 -0.79040538 0.08494891 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.11244193 -0.36934205
|
||
60 -0.80403309 -0.72391055 -0.41894635 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.05219967 -0.62476853
|
||
62 0.00000000 0.00000000 0.00000000 0.27940498 -0.91777159
|
||
63 -0.05469626 -0.10498992 -0.87416434 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.91777159 -0.27940498
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.89425821 -0.27224660
|
||
67 0.00000000 0.00000000 0.00000000 0.62476853 -2.05219967
|
||
68 -0.05469626 -0.10498992 -0.87416434 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.27224660 -0.89425821
|
||
70 -0.10237578 -0.26603895 -1.93379881 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.69822479 0.25258691 -1.27434230 -1.01778336 0.00000000
|
||
6 -0.25258691 0.69822479 -1.01778336 1.27434230 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -2.65234109 -0.95949993 4.83097224 3.85836926 0.00000000
|
||
9 0.95949993 -2.65234109 3.85836926 -4.83097224 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.39597454 0.14324611 -0.98379510 -0.78573103 0.00000000
|
||
12 -0.14324611 0.39597454 -0.78573103 0.98379510 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09366664
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028053
|
||
16 -0.08254774 -0.02986213 -0.00651850 -0.00520615 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09366664
|
||
18 0.02986213 -0.08254774 -0.00520615 0.00651850 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.65476613
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00196104
|
||
22 0.56744791 0.20527761 0.04728623 0.03776626 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.65476613
|
||
24 -0.20527761 0.56744791 0.03776626 -0.04728623 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 1.02790025 0.37184894 -1.87127652 -1.49453887 0.00000000
|
||
27 -0.16629590 0.45969097 -0.66837810 0.83686030 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00600288
|
||
29 0.45969097 0.16629590 -0.83686030 -0.66837810 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001798
|
||
31 0.47046021 0.17019174 -0.84757073 -0.67693224 0.00000000
|
||
32 -0.37184894 1.02790025 -1.49453887 1.87127652 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00600288
|
||
34 -0.17019174 0.47046021 -0.67693224 0.84757073 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.69822377 0.25258654 1.27434184 1.01778300 0.00000000
|
||
41 -0.25258654 0.69822377 1.01778300 -1.27434184 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -2.65233728 -0.95949855 -4.83097057 -3.85836793 0.00000000
|
||
44 0.95949855 -2.65233728 -3.85836793 4.83097057 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.39597375 0.14324583 0.98379479 0.78573078 0.00000000
|
||
47 -0.14324583 0.39597375 0.78573078 -0.98379479 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.09366666
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028053
|
||
51 0.08254774 0.02986213 -0.00651842 -0.00520609 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.09366666
|
||
53 -0.02986213 0.08254774 -0.00520609 0.00651842 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.65476628
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00196104
|
||
57 -0.56744792 -0.20527761 0.04728573 0.03776586 0.00000000
|
||
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53 0.00000000 0.00000000 0.86008728 -0.23271667 0.00000000
|
||
54 0.00000000 0.90298276 0.00000000 0.00000000 0.81691200
|
||
55 0.37460256 0.27204030 0.00000000 0.00000000 0.71654760
|
||
56 -0.00780201 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.13936266 -0.51506431 0.00000000
|
||
58 -0.37460256 0.27204030 0.00000000 0.00000000 0.71654760
|
||
59 0.00000000 0.00000000 -0.51506431 0.13936266 0.00000000
|
||
60 0.00000000 -0.36345769 0.00000000 0.00000000 -0.59886039
|
||
61 0.00000000 0.00000000 0.01680740 0.06211772 0.00000000
|
||
62 0.00000000 0.00000000 0.02777989 -0.00751650 0.00000000
|
||
63 -0.01722319 0.28150580 0.00000000 0.00000000 -0.11464083
|
||
64 0.00000000 0.00000000 0.00751650 0.02777989 0.00000000
|
||
65 0.00035871 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.04775501 0.17649563 0.00000000
|
||
67 0.00000000 0.00000000 0.06211772 -0.01680740 0.00000000
|
||
68 0.01722319 0.28150580 0.00000000 0.00000000 -0.11464083
|
||
69 0.00000000 0.00000000 0.17649563 -0.04775501 0.00000000
|
||
70 0.00000000 0.62130758 0.00000000 0.00000000 0.37973711
|
||
61 62 63 64 65
|
||
1 -10.37424395 0.00000000 0.00000000 6.02689727 0.00000000
|
||
2 2.31641873 0.00000000 0.00000000 -1.25744920 0.00000000
|
||
3 6.82279335 0.00000000 0.00000000 -4.11764491 0.00000000
|
||
4 2.78272117 0.00000000 0.00000000 -1.39166124 0.00000000
|
||
5 0.00000000 0.84699140 0.34074723 0.00000000 -0.02498083
|
||
6 0.00000000 -0.34074723 0.84699140 0.00000000 -1.05056077
|
||
7 -0.12625417 0.00000000 0.00000000 1.02358777 0.00000000
|
||
8 0.00000000 -5.77389397 -2.32285518 0.00000000 0.15928246
|
||
9 0.00000000 2.32285518 -5.77389397 0.00000000 6.69857334
|
||
10 0.73946105 -0.00000000 0.00000000 -5.99340296 0.00000000
|
||
11 0.00000000 0.40428600 0.16264549 0.00000000 -0.01286791
|
||
12 0.00000000 -0.16264549 0.40428600 0.00000000 -0.54115573
|
||
13 -0.06624488 0.00000000 0.00000000 0.53967722 0.00000000
|
||
14 0.44126376 0.00000000 0.00000000 -0.25337135 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00601662 -0.00242050 0.00000000 -0.00007149
|
||
17 0.44126376 0.00000000 0.00000000 -0.25337135 0.00000000
|
||
18 0.00000000 0.00242050 -0.00601662 0.00000000 -0.00300633
|
||
19 0.37611297 0.00000000 0.00000000 -0.26943762 0.00000000
|
||
20 -0.69239820 0.00000000 0.00000000 0.41915953 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00509790 0.00205090 0.00000000 0.00000148
|
||
23 -0.69239820 0.00000000 0.00000000 0.41915953 0.00000000
|
||
24 0.00000000 -0.00205090 0.00509790 0.00000000 0.00006214
|
||
25 -0.63562378 0.00000000 0.00000000 0.35526010 0.00000000
|
||
26 0.00000000 3.24271584 1.30455449 0.00000000 -0.08885383
|
||
27 0.00000000 -0.58341450 1.45018661 0.00000000 -1.67111195
|
||
28 -0.21440423 0.00000000 0.00000000 1.48169801 0.00000000
|
||
29 0.00000000 1.45018661 0.58341450 0.00000000 -0.03973664
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.47824154 0.59470109 0.00000000 -0.03894851
|
||
32 0.00000000 -1.30455449 3.24271584 0.00000000 -3.73671991
|
||
33 -0.21440423 0.00000000 0.00000000 1.48169801 0.00000000
|
||
34 0.00000000 -0.59470109 1.47824154 0.00000000 -1.63796747
|
||
35 -0.37517122 0.00000000 0.00000000 3.20859070 0.00000000
|
||
36 -10.37426015 -0.00000000 0.00000000 -6.02687492 0.00000000
|
||
37 2.31642216 0.00000000 0.00000000 1.25744424 0.00000000
|
||
38 6.82280415 0.00000000 0.00000000 4.11763026 0.00000000
|
||
39 2.78272506 0.00000000 0.00000000 1.39165523 0.00000000
|
||
40 0.00000000 0.84699539 0.34074883 0.00000000 0.02498074
|
||
41 0.00000000 -0.34074883 0.84699539 0.00000000 1.05055711
|
||
42 0.12625569 0.00000000 0.00000000 1.02358797 0.00000000
|
||
43 0.00000000 -5.77391929 -2.32286536 0.00000000 -0.15928186
|
||
44 0.00000000 2.32286536 -5.77391929 0.00000000 -6.69854825
|
||
45 -0.73947074 -0.00000000 0.00000000 -5.99340422 0.00000000
|
||
46 0.00000000 0.40428804 0.16264631 0.00000000 0.01286786
|
||
47 0.00000000 -0.16264631 0.40428804 0.00000000 0.54115398
|
||
48 0.06624594 0.00000000 0.00000000 0.53967730 0.00000000
|
||
49 0.44126435 0.00000000 0.00000000 0.25337041 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00601659 0.00242049 0.00000000 -0.00007149
|
||
52 0.44126435 0.00000000 0.00000000 0.25337041 0.00000000
|
||
53 0.00000000 -0.00242049 0.00601659 0.00000000 -0.00300637
|
||
54 0.37611401 0.00000000 0.00000000 0.26943675 0.00000000
|
||
55 -0.69239917 0.00000000 0.00000000 -0.41915805 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00509789 -0.00205090 0.00000000 0.00000148
|
||
58 -0.69239917 0.00000000 0.00000000 -0.41915805 0.00000000
|
||
59 0.00000000 0.00205090 -0.00509789 0.00000000 0.00006217
|
||
60 -0.63562511 0.00000000 0.00000000 -0.35525874 0.00000000
|
||
61 0.00000000 3.24272996 1.30456017 0.00000000 0.08885350
|
||
62 0.00000000 -0.58341704 1.45019292 0.00000000 1.67110564
|
||
63 0.21440656 0.00000000 0.00000000 1.48169824 0.00000000
|
||
64 0.00000000 1.45019292 0.58341704 0.00000000 0.03973649
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.47824773 0.59470358 0.00000000 0.03894836
|
||
67 0.00000000 -1.30456017 3.24272996 0.00000000 3.73670581
|
||
68 0.21440656 0.00000000 0.00000000 1.48169824 0.00000000
|
||
69 0.00000000 -0.59470358 1.47824773 0.00000000 1.63796105
|
||
70 0.37517661 0.00000000 0.00000000 3.20859149 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.48401451 -7.19144802 54.53871182 55.53799379
|
||
2 0.00000000 0.02573990 1.54367267 -26.44578949 -26.77624178
|
||
3 0.00000000 -0.24107445 4.56590403 -31.99875920 -33.09112556
|
||
4 0.00000000 -0.14762347 1.98025532 -15.43394339 -15.43396274
|
||
5 -1.05056077 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.02498083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.04823090 1.25850327 -0.01820797 -0.36455230
|
||
8 6.69857334 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.15928246 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.69158422 -5.95714591 0.17065880 1.22920629
|
||
11 -0.54115573 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.01286791 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.51089926 0.34841464 0.02367206 -0.17979378
|
||
14 0.00000000 -0.05323239 0.23605241 3.53674906 3.57026230
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00300633 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.05323239 0.23605241 3.53674906 3.57026230
|
||
18 0.00007149 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.12631165 0.69060184 3.53667690 3.51355772
|
||
20 0.00000000 0.01898827 -0.29561299 3.29731357 3.38348834
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00006214 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.01898827 -0.29561299 3.29731357 3.38348834
|
||
24 -0.00000148 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.01068159 -0.92004913 3.22122789 3.56944435
|
||
26 -3.73671991 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.03973664 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.63818571 1.55327458 -0.00978841 -0.31707975
|
||
29 -1.67111195 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.63796747 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.08885383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.63818571 1.55327458 -0.00978841 -0.31707975
|
||
34 0.03894851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.77998235 2.88404932 -0.15608717 -0.46534943
|
||
36 0.00000000 0.48404903 7.19144047 54.53872521 -55.53798065
|
||
37 0.00000000 0.02573246 -1.54367160 -26.44579595 26.77623541
|
||
38 0.00000000 -0.24109644 -4.56589945 -31.99876718 33.09111785
|
||
39 0.00000000 -0.14763287 -1.98025321 -15.43394711 15.43395902
|
||
40 1.05055711 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.02498074 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.04823620 1.25849865 0.01820805 -0.36455229
|
||
43 -6.69854825 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.15928186 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.69160869 -5.95711633 -0.17065907 1.22920623
|
||
46 0.54115398 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.01286786 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.51090057 0.34841239 -0.02367202 -0.17979378
|
||
49 0.00000000 -0.05323351 -0.23605194 3.53674992 -3.57026145
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00300637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.05323351 -0.23605194 3.53674992 -3.57026145
|
||
53 0.00007149 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.12631490 -0.69060107 3.53667775 -3.51355687
|
||
55 0.00000000 0.01898973 0.29561257 3.29731439 -3.38348754
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00006217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.01898973 0.29561257 3.29731439 -3.38348754
|
||
59 -0.00000148 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.01067726 0.92004886 3.22122875 -3.56944357
|
||
61 3.73670581 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.03973649 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.63819213 1.55326735 0.00978848 -0.31707975
|
||
64 1.67110564 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.63796105 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.08885350 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.63819213 1.55326735 0.00978848 -0.31707975
|
||
69 -0.03894836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.77999404 2.88403259 0.15608727 -0.46534938
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.57791264
|
||
2 -0.42722831
|
||
3 0.23240703
|
||
4 0.26155609
|
||
5 0.40571728
|
||
6 0.40571728
|
||
7 0.48972419
|
||
8 0.58040219
|
||
9 0.58040219
|
||
10 0.85303880
|
||
11 1.12255416
|
||
12 1.17656123
|
||
13 1.58231739
|
||
14 1.79045163
|
||
15 1.79045163
|
||
16 1.86728346
|
||
17 1.86728346
|
||
18 1.86988722
|
||
19 1.86988722
|
||
20 2.00749130
|
||
21 2.00749130
|
||
22 2.08075327
|
||
23 2.12449501
|
||
24 2.12449501
|
||
25 2.27417401
|
||
26 2.45670495
|
||
27 2.45670495
|
||
28 3.01696968
|
||
29 3.06137923
|
||
30 3.21392487
|
||
31 4.37302934
|
||
32 4.37302934
|
||
33 4.50653494
|
||
34 4.50653494
|
||
35 4.50994535
|
||
36 4.70709624
|
||
37 5.89379363
|
||
38 5.89379363
|
||
39 5.95989541
|
||
40 6.00831252
|
||
41 6.00831252
|
||
42 6.05107392
|
||
43 6.05107392
|
||
44 6.05803250
|
||
45 6.05803250
|
||
46 6.09914069
|
||
47 6.09914069
|
||
48 6.29860359
|
||
49 6.29860359
|
||
50 6.83378199
|
||
51 8.04050861
|
||
52 8.04050861
|
||
53 8.08742786
|
||
54 8.08742786
|
||
55 8.16345975
|
||
56 8.16345975
|
||
57 8.32087479
|
||
58 8.42052386
|
||
59 8.42052386
|
||
60 9.11456303
|
||
61 9.61975504
|
||
62 9.69237337
|
||
63 9.69237337
|
||
64 9.69364719
|
||
65 9.73530308
|
||
66 9.73530308
|
||
67 9.94521653
|
||
68 9.96131775
|
||
69 22.66658559
|
||
70 23.14748326
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.00967158
|
||
2 0.11529238
|
||
3 0.32002741
|
||
4 0.38960180
|
||
5 0.47602151
|
||
6 0.47602151
|
||
7 0.58774170
|
||
8 0.64726064
|
||
9 0.64726064
|
||
10 0.91448824
|
||
11 1.22521152
|
||
12 1.26049138
|
||
13 1.64935703
|
||
14 1.85251511
|
||
15 1.85251511
|
||
16 1.92496169
|
||
17 1.92496169
|
||
18 1.94116931
|
||
19 1.94116931
|
||
20 2.05352018
|
||
21 2.05352018
|
||
22 2.15641696
|
||
23 2.17008438
|
||
24 2.17008438
|
||
25 2.32908522
|
||
26 2.50063114
|
||
27 2.50063114
|
||
28 3.09500612
|
||
29 3.11462112
|
||
30 3.28071923
|
||
31 4.42426457
|
||
32 4.42426457
|
||
33 4.55530567
|
||
34 4.55530567
|
||
35 4.56448815
|
||
36 4.74977539
|
||
37 5.92804174
|
||
38 5.92804174
|
||
39 5.99315742
|
||
40 6.04151721
|
||
41 6.04151721
|
||
42 6.08375440
|
||
43 6.08375440
|
||
44 6.09066063
|
||
45 6.09066063
|
||
46 6.13165577
|
||
47 6.13165577
|
||
48 6.33115755
|
||
49 6.33115755
|
||
50 6.87009007
|
||
51 8.08696840
|
||
52 8.08696840
|
||
53 8.13348227
|
||
54 8.13348227
|
||
55 8.20896194
|
||
56 8.20896194
|
||
57 8.36572886
|
||
58 8.46419808
|
||
59 8.46419808
|
||
60 9.15621260
|
||
61 9.68430460
|
||
62 9.73735929
|
||
63 9.73735929
|
||
64 9.74562475
|
||
65 9.77968235
|
||
66 9.77968235
|
||
67 9.98866901
|
||
68 10.01206943
|
||
69 22.67936087
|
||
70 23.16063507
|
||
|
||
Total CPU time for UHF = 1.297 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.599 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 | 0.674002 | 18.340539 |
|
||
| 2 | 0.711628 | 19.364379 |
|
||
| 3 | 0.838440 | 22.815110 |
|
||
| 4 | 0.854993 | 23.265540 |
|
||
| 5 | 0.854993 | 23.265540 |
|
||
| 6 | 0.859594 | 23.390750 |
|
||
| 7 | 0.963614 | 26.221273 |
|
||
| 8 | 0.997653 | 27.147518 |
|
||
| 9 | 0.997653 | 27.147518 |
|
||
| 10 | 1.074699 | 29.244054 |
|
||
| 11 | 1.074699 | 29.244054 |
|
||
| 12 | 1.108508 | 30.164032 |
|
||
| 13 | 1.186127 | 32.276152 |
|
||
| 14 | 1.186127 | 32.276152 |
|
||
| 15 | 1.319120 | 35.895085 |
|
||
| 16 | 1.453585 | 39.554065 |
|
||
| 17 | 1.589262 | 43.246033 |
|
||
| 18 | 1.628434 | 44.311947 |
|
||
| 19 | 1.752375 | 47.684559 |
|
||
| 20 | 1.791413 | 48.746826 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -15.725804 0.263177| 0.205923 -0.971965| 0.956817 0.977765| -15.528773 -0.687176|
|
||
| 2| -11.625474 3.137265| -0.009719 -0.708880| 0.965098 0.983353| -11.634854 2.440186|
|
||
| 3| 6.324117 8.708390| -0.156228 -0.858497| 0.994336 0.973774| 6.168774 7.872407|
|
||
| 4| 7.117304 10.601605| -0.139579 -1.211718| 0.994535 0.962077| 6.978487 9.435839|
|
||
| 5| 11.040129 12.953205| -0.366521 -0.665027| 0.988027 0.977127| 10.677997 12.303390|
|
||
| 6| 11.040129 12.953205| -0.366521 -0.665027| 0.988027 0.977127| 10.677997 12.303390|
|
||
| 7| 13.326074 15.993266| -0.466092 -0.846578| 0.985482 0.969602| 12.866749 15.172422|
|
||
| 8| 15.793548 17.612859| -0.369096 -0.694867| 0.987928 0.967037| 15.428908 16.940897|
|
||
| 9| 15.793548 17.612859| -0.369096 -0.694867| 0.987928 0.967037| 15.428908 16.940897|
|
||
| 10| 23.212368 24.884493| -0.534055 -0.811658| 0.966567 0.834539| 22.696168 24.207132|
|
||
| 11| 30.546255 33.339704| -0.402237 -1.884318| 0.363209 0.411679| 30.400158 32.563970|
|
||
| 12| 32.015862 34.299718| -0.969458 -0.691710| 0.602407 0.358461| 31.431853 34.051767|
|
||
| 13| 43.057049 44.881291| -0.809471 0.545824| 0.354500 0.161367| 42.770092 44.969369|
|
||
| 14| 48.720670 50.409504| -0.650181 -0.656032| 0.872990 0.809078| 48.153068 49.878723|
|
||
| 15| 48.720670 50.409504| -0.650181 -0.656032| 0.872990 0.809078| 48.153068 49.878723|
|
||
| 16| 50.811371 52.380876| -0.292902 -0.441548| 0.876960 0.872940| 50.554508 51.995430|
|
||
| 17| 50.811371 52.380876| -0.292902 -0.441548| 0.876960 0.872940| 50.554508 51.995430|
|
||
| 18| 50.882223 52.821907| -1.025373 -1.327843| 0.527032 0.530275| 50.341819 52.117785|
|
||
| 19| 50.882223 52.821907| -1.025373 -1.327843| 0.527032 0.530275| 50.341819 52.117785|
|
||
| 20| 54.626621 55.879130| -0.480583 -0.571678| 0.939229 0.932422| 54.175244 55.346085|
|
||
| 21| 54.626621 55.879130| -0.480583 -0.571678| 0.939229 0.932422| 54.175244 55.346085|
|
||
| 22| 56.620180 58.679094| -1.470224 -2.503436| 0.062806 0.355000| 56.527841 57.790376|
|
||
| 23| 57.810454 59.051004| -0.640498 -0.753185| 0.946773 0.939729| 57.204048 58.343214|
|
||
| 24| 57.810454 59.051004| -0.640498 -0.753185| 0.946773 0.939729| 57.204048 58.343214|
|
||
| 25| 61.883427 63.377637| -0.717936 -1.981254| 0.644775 0.191167| 61.420520 62.998887|
|
||
| 26| 66.850347 68.045639| -1.181332 -1.695306| 0.557693 0.316545| 66.191526 67.508999|
|
||
| 27| 66.850347 68.045639| -1.181332 -1.695306| 0.557693 0.316545| 66.191526 67.508999|
|
||
| 28| 82.095926 84.219406| -0.077239 -0.037508| 0.320536 0.273529| 82.071169 84.209147|
|
||
| 29| 83.304372 84.753158| 2.337627 2.521309| 0.126498 0.059936| 83.600076 84.904274|
|
||
| 30| 87.455350 89.272917| -4.402978 -4.775698| 0.085137 0.041406| 87.080495 89.075173|
|
||
| 31| 118.996190 120.390371| -0.777785 -0.768415| 0.639850 0.705329| 118.498524 119.848386|
|
||
| 32| 118.996190 120.390371| -0.777785 -0.768415| 0.639850 0.705329| 118.498524 119.848386|
|
||
| 33| 122.629062 123.956181| -0.819765 -0.899780| 0.716265 0.792432| 122.041893 123.243167|
|
||
| 34| 122.629062 123.956181| -0.819765 -0.899780| 0.716265 0.792432| 122.041893 123.243167|
|
||
| 35| 122.721864 124.206049| -0.707344 -0.693809| 0.463477 0.518728| 122.394026 123.846151|
|
||
| 36| 128.086613 129.247972| -0.743683 -0.748999| 0.857421 0.773850| 127.448964 128.668359|
|
||
| 37| 160.378293 161.310232| -0.408244 -0.470157| 0.890269 0.851194| 160.014846 160.910038|
|
||
| 38| 160.378293 161.310232| -0.408244 -0.470157| 0.890269 0.851194| 160.014846 160.910038|
|
||
| 39| 162.177015 163.082120| 1.179224 -0.162943| 0.130440 0.570106| 162.330833 162.989225|
|
||
| 40| 163.494511 164.398057| -0.681957 -0.696183| 0.934594 0.903642| 162.857159 163.768957|
|
||
| 41| 163.494511 164.398057| -0.681957 -0.696183| 0.934594 0.903642| 162.857159 163.768957|
|
||
| 42| 164.658108 165.547389| -0.803678 -0.844619| 0.959040 0.956703| 163.887348 164.739339|
|
||
| 43| 164.658108 165.547389| -0.803678 -0.844619| 0.959040 0.956703| 163.887348 164.739339|
|
||
| 44| 164.847461 165.735318| -0.809394 -0.850602| 0.958568 0.956186| 164.071602 164.921984|
|
||
| 45| 164.847461 165.735318| -0.809394 -0.850602| 0.958568 0.956186| 164.071602 164.921984|
|
||
| 46| 165.966072 166.850852| -0.822614 -0.862255| 0.950953 0.947662| 165.183805 166.033726|
|
||
| 47| 165.966072 166.850852| -0.822614 -0.862255| 0.950953 0.947662| 165.183805 166.033726|
|
||
| 48| 171.393734 172.279572| -1.089945 -1.290562| 0.908071 0.670311| 170.403986 171.414495|
|
||
| 49| 171.393734 172.279572| -1.089945 -1.290562| 0.908071 0.670311| 170.403986 171.414495|
|
||
| 50| 185.956680 186.944673| 0.022886 -0.197282| 0.109221 0.159583| 185.959179 186.913190|
|
||
| 51| 218.793384 220.057619| -1.718263 -2.246246| 0.371543 0.449391| 218.154975 219.048175|
|
||
| 52| 218.793384 220.057619| -1.718263 -2.246246| 0.371543 0.449391| 218.154975 219.048175|
|
||
| 53| 220.070121 221.323326| -2.220274 -2.349669| 0.816748 0.768541| 218.256717 219.517509|
|
||
| 54| 220.070121 221.323326| -2.220274 -2.349669| 0.816748 0.768541| 218.256717 219.517509|
|
||
| 55| 222.139055 223.377232| -2.322814 -2.447937| 0.811456 0.802860| 220.254193 221.411881|
|
||
| 56| 222.139055 223.377232| -2.322814 -2.447937| 0.811456 0.802860| 220.254193 221.411881|
|
||
| 57| 226.422536 227.643077| 1.055249 -0.429101| 0.088916 0.234793| 226.516365 227.542327|
|
||
| 58| 229.134125 230.322561| -2.142002 -2.921964| 0.196790 0.280282| 228.712600 229.503588|
|
||
| 59| 229.134125 230.322561| -2.142002 -2.921964| 0.196790 0.280282| 228.712600 229.503588|
|
||
| 60| 248.019893 249.153236| -3.583013 -3.466689| 0.445317 0.452927| 246.424315 247.583079|
|
||
| 61| 261.766868 263.523351| -2.112770 -2.571647| 0.204611 0.408446| 261.334572 262.472971|
|
||
| 62| 263.742913 264.967042| -1.699465 -1.774507| 0.912941 0.907465| 262.191402 263.356740|
|
||
| 63| 263.742913 264.967042| -1.699465 -1.774507| 0.912941 0.907465| 262.191402 263.356740|
|
||
| 64| 263.777576 265.191957| -2.174619 -2.225123| 0.889745 0.890905| 261.842720 263.209583|
|
||
| 65| 264.911090 266.118712| -1.922667 -1.884964| 0.394881 0.395400| 264.151866 265.373397|
|
||
| 66| 264.911090 266.118712| -1.922667 -1.884964| 0.394881 0.395400| 264.151866 265.373397|
|
||
| 67| 270.623126 271.805528| -2.046861 -2.130128| 0.748281 0.740452| 269.091499 270.228269|
|
||
| 68| 271.061263 272.442286| -2.006047 -2.297818| 0.511454 0.605667| 270.035262 271.050574|
|
||
| 69| 616.789210 617.136843| -0.925427 -0.928727| 0.970227 0.970019| 615.891336 616.235960|
|
||
| 70| 629.875102 630.232981| -1.512857 -1.510258| 0.908787 0.902796| 628.500237 628.869527|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.687176 eV
|
||
UG0W0 HOMO-LUMO gap : -0.687176 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.011910 au
|
||
RPA@UG0W0 correlation energy: -0.029438 au
|
||
GM@UG0W0 total energy : -1.038724 au
|
||
GM@UG0W0 correlation energy: -0.056252 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.027236 | -0.741126 |
|
||
| 2 | 0.025264 | 0.687480 |
|
||
| 3 | 0.277650 | 7.555250 |
|
||
| 4 | 0.339076 | 9.226722 |
|
||
| 5 | 0.412347 | 11.220526 |
|
||
| 6 | 0.438824 | 11.941011 |
|
||
| 7 | 0.522056 | 14.205866 |
|
||
| 8 | 0.522056 | 14.205866 |
|
||
| 9 | 0.598961 | 16.298558 |
|
||
| 10 | 0.605126 | 16.466309 |
|
||
| 11 | 0.605126 | 16.466309 |
|
||
| 12 | 0.625807 | 17.029069 |
|
||
| 13 | 0.650162 | 17.691813 |
|
||
| 14 | 0.756967 | 20.598126 |
|
||
| 15 | 0.787642 | 21.432837 |
|
||
| 16 | 0.787642 | 21.432837 |
|
||
| 17 | 0.882394 | 24.011173 |
|
||
| 18 | 0.882394 | 24.011173 |
|
||
| 19 | 1.011057 | 27.512274 |
|
||
| 20 | 1.134899 | 30.882173 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.741126 eV f = 0.0000 <S**2> = 0.0113
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.308943
|
||
1A -> 4B = -0.215367
|
||
2A -> 1B = -0.883144
|
||
2A -> 3B = -0.264005
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.687480 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.673681
|
||
1A -> 3B = 0.237180
|
||
2A -> 2B = -0.600582
|
||
2A -> 4B = 0.344910
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.555250 eV f = 0.0000 <S**2> = 0.1561
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.652604
|
||
1A -> 3B = -0.142981
|
||
1A -> 7B = -0.121068
|
||
2A -> 2B = -0.727676
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.226722 eV f = 0.0000 <S**2> = 0.2370
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.763005
|
||
1A -> 4B = 0.337174
|
||
2A -> 1B = -0.444301
|
||
2A -> 3B = 0.261880
|
||
2A -> 7B = -0.176145
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.220526 eV f = 0.0000 <S**2> = 0.8959
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.432881
|
||
1A -> 4B = 0.171148
|
||
2A -> 1B = -0.147285
|
||
2A -> 3B = 0.855526
|
||
2A -> 7B = 0.138251
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.941011 eV f = 0.0000 <S**2> = 0.9569
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.310142
|
||
1A -> 3B = -0.420830
|
||
2A -> 2B = -0.291840
|
||
2A -> 4B = -0.788249
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.205866 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.209205
|
||
1A -> 9B = 0.143652
|
||
2A -> 5B = 0.487546
|
||
2A -> 6B = 0.833273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.205866 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.143652
|
||
1A -> 9B = -0.209205
|
||
2A -> 5B = 0.833273
|
||
2A -> 6B = -0.487546
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.298558 eV f = 0.0000 <S**2> = 0.9490
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.151963
|
||
1A -> 3B = -0.843816
|
||
1A -> 7B = -0.153136
|
||
2A -> 2B = 0.116073
|
||
2A -> 4B = 0.472786
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.466309 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.781359
|
||
1A -> 6B = -0.107604
|
||
2A -> 8B = 0.511734
|
||
2A -> 9B = -0.332752
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.466309 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.107604
|
||
1A -> 6B = -0.781359
|
||
2A -> 8B = -0.332752
|
||
2A -> 9B = -0.511734
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.029069 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.358294
|
||
1A -> 4B = 0.554465
|
||
2A -> 3B = -0.178247
|
||
2A -> 7B = -0.719193
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.691813 eV f = 0.0000 <S**2> = 0.8702
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.690409
|
||
1A -> 10B = -0.162849
|
||
2A -> 3B = 0.297995
|
||
2A -> 7B = -0.631062
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 20.598126 eV f = 0.0000 <S**2> = 0.9541
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.147999
|
||
1A -> 7B = -0.921055
|
||
2A -> 2B = 0.103458
|
||
2A -> 10B = -0.321633
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.432837 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.556289
|
||
1A -> 6B = -0.255786
|
||
2A -> 8B = 0.789343
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.432837 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.255786
|
||
1A -> 6B = -0.556289
|
||
2A -> 9B = 0.789343
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.011173 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.962741
|
||
2A -> 5B = -0.225512
|
||
2A -> 6B = -0.122302
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.011173 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.962741
|
||
2A -> 5B = -0.122302
|
||
2A -> 6B = 0.225512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.512274 eV f = 0.0000 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.315146
|
||
1A -> 11B = 0.115572
|
||
2A -> 10B = -0.933135
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 30.882173 eV f = 0.0000 <S**2> = 0.9991
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.125872
|
||
1A -> 10B = 0.922327
|
||
2A -> 7B = -0.141938
|
||
2A -> 11B = -0.311026
|
||
|
||
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 = -0.9824718588
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.530 seconds
|
||
|
||
Total CPU time for QuAcK = 17.570 seconds
|
||
|