2680 lines
195 KiB
Plaintext
2680 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000122 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.467328 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 2.6456165756
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------------------
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Nuclear repulsion energy = 0.3779837219
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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||
Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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||
Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
0.2581000000 0.4973680000
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||
0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.171 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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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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||
| 1 | -0.9324179212 | -0.7002344161 | 1.000000 |
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||
| 2 | -0.9499034981 | -0.6711201644 | 0.023272 |
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||
| 3 | -0.9518850606 | -0.6606335568 | 0.007883 |
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||
| 4 | -0.9521560916 | -0.6568887982 | 0.003147 |
|
||
| 5 | -0.9522014967 | -0.6555430869 | 0.001404 |
|
||
| 6 | -0.9522105276 | -0.6550542300 | 0.000639 |
|
||
| 7 | -0.9522125367 | -0.6548745673 | 0.000296 |
|
||
| 8 | -0.9522130118 | -0.6548077986 | 0.000140 |
|
||
| 9 | -0.9522131276 | -0.6547827295 | 0.000067 |
|
||
| 10 | -0.9522131562 | -0.6547732297 | 0.000032 |
|
||
| 11 | -0.9522131634 | -0.6547696003 | 0.000016 |
|
||
| 12 | -0.9522131651 | -0.6547682038 | 0.000008 |
|
||
| 13 | -0.9522131656 | -0.6547676631 | 0.000004 |
|
||
| 14 | -0.9522131657 | -0.6547674526 | 0.000002 |
|
||
| 15 | -0.9522131657 | -0.6547673703 | 0.000001 |
|
||
| 16 | -0.9522131657 | -0.6547673380 | 0.000000 |
|
||
| 17 | -0.9522131657 | -0.6547673253 | 0.000000 |
|
||
| 18 | -0.9522131657 | -0.6547673203 | 0.000000 |
|
||
| 19 | -0.9522131657 | -0.6547673183 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.6469472617 au
|
||
One-electron a energy: -1.6469472617 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1158168754 au
|
||
Kinetic a energy: 1.1158168754 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.7627641371 au
|
||
Potential a energy: -2.7627641371 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3167503740 au
|
||
Two-electron aa energy: 0.3167503740 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9715176923 au
|
||
Hartree aa energy: 0.9715176923 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6547673183 au
|
||
Exchange a energy: -0.6547673183 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3301968877 au
|
||
Nuclear repulsion: 0.3779837219 au
|
||
UHF energy: -0.9522131657 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -10.152472 eV
|
||
UHF LUMO a energy: 5.851671 eV
|
||
UHF HOMOa-LUMOa gap: 16.004143 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.241251 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 0.72179195 -0.76062978 -0.09601727 -0.04043710 0.00000000
|
||
2 -0.00263403 -0.00381124 -0.17372471 0.18158309 0.00000000
|
||
3 -0.04208615 -0.03879016 1.70996291 -1.83305890 0.00000000
|
||
4 -0.09844998 -0.20476896 -1.15943516 2.44905752 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45278505
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03314509
|
||
7 -0.00496138 0.00115753 0.04469525 0.11686832 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.62734751
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.11912624
|
||
10 0.02945771 0.00954730 -0.15613020 -0.43289797 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.89054586
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06519036
|
||
13 -0.00130463 0.01562745 0.07969512 0.18731338 0.00000000
|
||
14 0.00044476 -0.00055190 -0.01649157 0.01396865 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00187043
|
||
17 0.00044476 -0.00055190 -0.01649157 0.01396865 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013692
|
||
19 0.00103925 0.00002033 -0.01424799 0.01461165 0.00000000
|
||
20 0.00113002 -0.00196775 -0.18642015 0.18439900 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00756204
|
||
23 0.00113002 -0.00196775 -0.18642015 0.18439900 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00055356
|
||
25 0.00504869 -0.00001627 -0.18442214 0.17267152 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.65788359
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02153730
|
||
28 -0.00421834 -0.00052015 0.02463102 0.07658373 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29421449
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29747483
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.04815886
|
||
33 -0.00421834 -0.00052015 0.02463102 0.07658373 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02177596
|
||
35 -0.00863869 -0.00097025 0.06829632 0.17063871 0.00000000
|
||
36 0.72179145 0.76062994 -0.09601695 0.04043705 0.00000000
|
||
37 -0.00263407 0.00381126 -0.17372449 -0.18158334 0.00000000
|
||
38 -0.04208622 0.03878973 1.70996068 1.83306126 0.00000000
|
||
39 -0.09844967 0.20476948 -1.15943192 -2.44905906 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.45278508
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03314509
|
||
42 0.00496138 0.00115759 -0.04469538 0.11686829 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.62734760
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.11912624
|
||
45 -0.02945770 0.00954711 0.15613071 -0.43289785 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.89054594
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.06519037
|
||
48 0.00130469 0.01562764 -0.07969531 0.18731330 0.00000000
|
||
49 0.00044476 0.00055191 -0.01649156 -0.01396867 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00187042
|
||
52 0.00044476 0.00055191 -0.01649156 -0.01396867 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00013692
|
||
54 0.00103925 -0.00002033 -0.01424797 -0.01461167 0.00000000
|
||
55 0.00113002 0.00196779 -0.18641993 -0.18439926 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00756204
|
||
58 0.00113002 0.00196779 -0.18641993 -0.18439926 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055356
|
||
60 0.00504868 0.00001630 -0.18442193 -0.17267178 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.65788363
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02153730
|
||
63 0.00421834 -0.00052012 -0.02463110 0.07658371 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29421450
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29747485
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.04815886
|
||
68 0.00421834 -0.00052012 -0.02463110 0.07658371 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02177596
|
||
70 0.00863869 -0.00097016 -0.06829652 0.17063866 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.07467737 0.00000000 0.00000000 -0.56972051
|
||
2 0.00000000 0.05175252 0.00000000 0.00000000 0.08496747
|
||
3 0.00000000 -0.91960026 0.00000000 0.00000000 -0.85057528
|
||
4 0.00000000 0.37797090 0.00000000 0.00000000 -1.12064522
|
||
5 0.03314509 0.00000000 -0.55522652 0.17579613 0.00000000
|
||
6 -0.45278505 0.00000000 -0.17579613 -0.55522652 0.00000000
|
||
7 0.00000000 0.51555779 0.00000000 0.00000000 -0.72493279
|
||
8 -0.11912624 0.00000000 2.01354449 -0.63752958 0.00000000
|
||
9 1.62734751 0.00000000 0.63752958 2.01354449 0.00000000
|
||
10 0.00000000 -1.85531214 0.00000000 0.00000000 2.68882876
|
||
11 0.06519036 0.00000000 -1.29151664 0.40892072 0.00000000
|
||
12 -0.89054586 0.00000000 -0.40892072 -1.29151664 0.00000000
|
||
13 0.00000000 1.05680649 0.00000000 0.00000000 -2.74432698
|
||
14 0.00000000 0.00471998 0.00000000 0.00000000 -0.01585054
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00013692 0.00000000 0.00192998 -0.00061107 0.00000000
|
||
17 0.00000000 0.00471998 0.00000000 0.00000000 -0.01585054
|
||
18 -0.00187043 0.00000000 0.00061107 0.00192998 0.00000000
|
||
19 0.00000000 0.01438341 0.00000000 0.00000000 0.01634676
|
||
20 0.00000000 0.07355023 0.00000000 0.00000000 0.01342026
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00055356 0.00000000 -0.00906920 0.00287150 0.00000000
|
||
23 0.00000000 0.07355023 0.00000000 0.00000000 0.01342026
|
||
24 0.00756204 0.00000000 -0.00287150 -0.00906920 0.00000000
|
||
25 0.00000000 0.07265717 0.00000000 0.00000000 -0.13428352
|
||
26 0.04815886 0.00000000 -0.80340327 0.25437399 0.00000000
|
||
27 -0.29421449 0.00000000 -0.11375951 -0.35929287 0.00000000
|
||
28 0.00000000 0.32790895 0.00000000 0.00000000 -0.46332226
|
||
29 0.02153730 0.00000000 -0.35929287 0.11375951 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02177596 0.00000000 -0.35923269 0.11374046 0.00000000
|
||
32 -0.65788359 0.00000000 -0.25437399 -0.80340327 0.00000000
|
||
33 0.00000000 0.32790895 0.00000000 0.00000000 -0.46332226
|
||
34 -0.29747483 0.00000000 -0.11374046 -0.35923269 0.00000000
|
||
35 0.00000000 0.75707547 0.00000000 0.00000000 -1.03945075
|
||
36 0.00000000 0.07467749 0.00000000 0.00000000 0.56972007
|
||
37 0.00000000 0.05175249 0.00000000 0.00000000 -0.08496772
|
||
38 0.00000000 -0.91960016 0.00000000 0.00000000 0.85057648
|
||
39 0.00000000 0.37797085 0.00000000 0.00000000 1.12064509
|
||
40 0.03314509 0.00000000 0.55522649 -0.17579612 0.00000000
|
||
41 -0.45278508 0.00000000 0.17579612 0.55522649 0.00000000
|
||
42 0.00000000 -0.51555774 0.00000000 0.00000000 -0.72493283
|
||
43 -0.11912624 0.00000000 -2.01354439 0.63752955 0.00000000
|
||
44 1.62734760 0.00000000 -0.63752955 -2.01354439 0.00000000
|
||
45 0.00000000 1.85531198 0.00000000 0.00000000 2.68882890
|
||
46 0.06519037 0.00000000 1.29151658 -0.40892070 0.00000000
|
||
47 -0.89054594 0.00000000 0.40892070 1.29151658 0.00000000
|
||
48 0.00000000 -1.05680641 0.00000000 0.00000000 -2.74432702
|
||
49 0.00000000 0.00471998 0.00000000 0.00000000 0.01585053
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00013692 0.00000000 0.00192998 -0.00061107 0.00000000
|
||
52 0.00000000 0.00471998 0.00000000 0.00000000 0.01585053
|
||
53 0.00187042 0.00000000 0.00061107 0.00192998 0.00000000
|
||
54 0.00000000 0.01438341 0.00000000 0.00000000 -0.01634678
|
||
55 0.00000000 0.07355022 0.00000000 0.00000000 -0.01342045
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00055356 0.00000000 -0.00906920 0.00287150 0.00000000
|
||
58 0.00000000 0.07355022 0.00000000 0.00000000 -0.01342045
|
||
59 -0.00756204 0.00000000 -0.00287150 -0.00906920 0.00000000
|
||
60 0.00000000 0.07265716 0.00000000 0.00000000 0.13428333
|
||
61 0.04815886 0.00000000 0.80340324 -0.25437398 0.00000000
|
||
62 -0.29421450 0.00000000 0.11375950 0.35929285 0.00000000
|
||
63 0.00000000 -0.32790893 0.00000000 0.00000000 -0.46332228
|
||
64 0.02153730 0.00000000 0.35929285 -0.11375950 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02177596 0.00000000 0.35923268 -0.11374045 0.00000000
|
||
67 -0.65788363 0.00000000 0.25437398 0.80340324 0.00000000
|
||
68 0.00000000 -0.32790893 0.00000000 0.00000000 -0.46332228
|
||
69 -0.29747485 0.00000000 0.11374045 0.35923268 0.00000000
|
||
70 0.00000000 -0.75707541 0.00000000 0.00000000 -1.03945080
|
||
11 12 13 14 15
|
||
1 1.97767615 1.85971124 -0.41610882 0.00000000 0.00000000
|
||
2 0.97118273 1.27875296 -0.11844825 0.00000000 0.00000000
|
||
3 -4.57517638 -6.55665734 0.84258671 0.00000000 0.00000000
|
||
4 0.36419515 0.74907150 -0.05074084 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.37622828 -0.17029784
|
||
6 0.00000000 0.00000000 0.00000000 0.17029784 1.37622828
|
||
7 -0.18286197 -0.13635811 -1.42236014 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.22107646 0.64606873
|
||
9 0.00000000 0.00000000 0.00000000 -0.64606873 -5.22107646
|
||
10 0.71936101 0.53578771 5.44685760 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.98454225 -0.12182966
|
||
12 0.00000000 0.00000000 0.00000000 0.12182966 0.98454225
|
||
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.85474985 -0.77826771 -0.26564917 -0.12188336 0.50393256
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -3.10226001 -1.29701992 -2.10984015 -0.03730001 1.13741729
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.54530891 -0.49009273 -0.02652971 0.17739717 0.00000000
|
||
2 0.00836236 -0.05164359 -0.25346977 -0.28046468 0.00000000
|
||
3 0.39734360 0.75864397 1.97967101 2.13351215 0.00000000
|
||
4 -0.33582125 -1.52495838 -1.14115343 -2.05200995 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49795221
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.07238292
|
||
7 -0.00344183 -0.05373693 0.04311512 -0.14889484 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.81001785
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.26310632
|
||
10 0.00419574 0.20699669 -0.15301479 0.54528607 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.92154360
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.13395666
|
||
13 -0.02136502 -0.09667489 0.06686163 -0.26573046 0.00000000
|
||
14 -0.00480427 -0.00742343 -0.01784485 -0.01441812 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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|
||
17 -0.00480427 -0.00742343 -0.01784485 -0.01441812 0.00000000
|
||
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|
||
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|
||
20 -0.03642723 -0.07989063 -0.22060363 -0.21970137 0.00000000
|
||
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|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00880479
|
||
23 -0.03642723 -0.07989063 -0.22060363 -0.21970137 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00127987
|
||
25 -0.03875048 -0.07462123 -0.22052022 -0.20701273 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72587155
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.04718709
|
||
28 -0.00208920 -0.03609538 0.02303093 -0.09665130 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32461963
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.32780996
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.10551354
|
||
33 -0.00208920 -0.03609538 0.02303093 -0.09665130 0.00000000
|
||
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|
||
35 -0.00309030 -0.08040520 0.06632551 -0.21511479 0.00000000
|
||
36 -0.54530905 0.49009285 -0.02652975 -0.17739731 0.00000000
|
||
37 0.00836236 0.05164353 -0.25346979 0.28046452 0.00000000
|
||
38 0.39734346 -0.75864346 1.97967161 -2.13351128 0.00000000
|
||
39 -0.33582092 1.52495798 -1.14115447 2.05200969 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.49795209
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.07238290
|
||
42 0.00344182 -0.05373702 -0.04311507 -0.14889485 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.81001740
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.26310625
|
||
45 -0.00419571 0.20699703 0.15301460 0.54528613 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.92154338
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.13395663
|
||
48 0.02136505 -0.09667504 -0.06686159 -0.26573043 0.00000000
|
||
49 -0.00480426 0.00742342 -0.01784486 0.01441812 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00184278
|
||
52 -0.00480426 0.00742342 -0.01784486 0.01441812 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00026787
|
||
54 -0.00484305 0.00708551 -0.01546346 0.01478954 0.00000000
|
||
55 -0.03642722 0.07989057 -0.22060370 0.21970128 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00880478
|
||
58 -0.03642722 0.07989057 -0.22060370 0.21970128 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00127987
|
||
60 -0.03875048 0.07462117 -0.22052028 0.20701265 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.72587138
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.04718708
|
||
63 0.00208919 -0.03609544 -0.02303090 -0.09665131 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.32461955
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.32780988
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.10551351
|
||
68 0.00208919 -0.03609544 -0.02303090 -0.09665131 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.04765083
|
||
70 0.00309029 -0.08040534 -0.06632544 -0.21511481 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.10816303 0.00000000 0.00000000 -0.34811679
|
||
2 0.00000000 -0.06980669 0.00000000 0.00000000 0.27746910
|
||
3 0.00000000 0.99589255 0.00000000 0.00000000 -1.86103191
|
||
4 0.00000000 -0.35154887 0.00000000 0.00000000 -0.90006511
|
||
5 0.07238292 0.00000000 -0.62984240 -0.03476492 0.00000000
|
||
6 -0.49795221 0.00000000 0.03476492 -0.62984240 0.00000000
|
||
7 0.00000000 -0.58789930 0.00000000 0.00000000 -0.76427425
|
||
8 -0.26310632 0.00000000 2.30382897 0.12716265 0.00000000
|
||
9 1.81001785 0.00000000 -0.12716265 2.30382897 0.00000000
|
||
10 0.00000000 2.14468566 0.00000000 0.00000000 2.85368696
|
||
11 0.13395666 0.00000000 -1.40165745 -0.07736619 0.00000000
|
||
12 -0.92154360 0.00000000 0.07736619 -1.40165745 0.00000000
|
||
13 0.00000000 -1.12545466 0.00000000 0.00000000 -2.96654999
|
||
14 0.00000000 -0.00507771 0.00000000 0.00000000 -0.01255542
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00026787 0.00000000 0.00242769 0.00013400 0.00000000
|
||
17 0.00000000 -0.00507771 0.00000000 0.00000000 -0.01255542
|
||
18 -0.00184279 0.00000000 -0.00013400 0.00242769 0.00000000
|
||
19 0.00000000 -0.01564899 0.00000000 0.00000000 0.02473359
|
||
20 0.00000000 -0.08248530 0.00000000 0.00000000 0.13006545
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00127987 0.00000000 -0.01490022 -0.00082244 0.00000000
|
||
23 0.00000000 -0.08248530 0.00000000 0.00000000 0.13006545
|
||
24 0.00880479 0.00000000 0.00082244 -0.01490022 0.00000000
|
||
25 0.00000000 -0.08408928 0.00000000 0.00000000 -0.06152551
|
||
26 0.10551354 0.00000000 -0.91339313 -0.05041585 0.00000000
|
||
27 -0.32461963 0.00000000 0.02254665 -0.40848183 0.00000000
|
||
28 0.00000000 -0.37550779 0.00000000 0.00000000 -0.48837015
|
||
29 0.04718709 0.00000000 -0.40848183 -0.02254665 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.04765084 0.00000000 -0.40851361 -0.02254841 0.00000000
|
||
32 -0.72587155 0.00000000 0.05041585 -0.91339313 0.00000000
|
||
33 0.00000000 -0.37550779 0.00000000 0.00000000 -0.48837015
|
||
34 -0.32780996 0.00000000 0.02254841 -0.40851361 0.00000000
|
||
35 0.00000000 -0.86636003 0.00000000 0.00000000 -1.09746854
|
||
36 0.00000000 -0.10816285 0.00000000 0.00000000 0.34811691
|
||
37 0.00000000 -0.06980673 0.00000000 0.00000000 -0.27746903
|
||
38 0.00000000 0.99589287 0.00000000 0.00000000 1.86103142
|
||
39 0.00000000 -0.35154867 0.00000000 0.00000000 0.90006522
|
||
40 0.07238290 0.00000000 0.62984243 0.03476492 0.00000000
|
||
41 -0.49795209 0.00000000 -0.03476492 0.62984243 0.00000000
|
||
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|
||
43 -0.26310625 0.00000000 -2.30382908 -0.12716266 0.00000000
|
||
44 1.81001740 0.00000000 0.12716266 -2.30382908 0.00000000
|
||
45 0.00000000 -2.14468500 0.00000000 0.00000000 2.85368715
|
||
46 0.13395663 0.00000000 1.40165755 0.07736620 0.00000000
|
||
47 -0.92154338 0.00000000 -0.07736620 1.40165755 0.00000000
|
||
48 0.00000000 1.12545408 0.00000000 0.00000000 -2.96655016
|
||
49 0.00000000 -0.00507771 0.00000000 0.00000000 0.01255543
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00026787 0.00000000 0.00242769 0.00013400 0.00000000
|
||
52 0.00000000 -0.00507771 0.00000000 0.00000000 0.01255543
|
||
53 0.00184278 0.00000000 -0.00013400 0.00242769 0.00000000
|
||
54 0.00000000 -0.01564900 0.00000000 0.00000000 -0.02473359
|
||
55 0.00000000 -0.08248532 0.00000000 0.00000000 -0.13006540
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00127987 0.00000000 -0.01490024 -0.00082244 0.00000000
|
||
58 0.00000000 -0.08248532 0.00000000 0.00000000 -0.13006540
|
||
59 -0.00880478 0.00000000 0.00082244 -0.01490024 0.00000000
|
||
60 0.00000000 -0.08408928 0.00000000 0.00000000 0.06152558
|
||
61 0.10551351 0.00000000 0.91339318 0.05041585 0.00000000
|
||
62 -0.32461955 0.00000000 -0.02254665 0.40848185 0.00000000
|
||
63 0.00000000 0.37550768 0.00000000 0.00000000 -0.48837019
|
||
64 0.04718708 0.00000000 0.40848185 0.02254665 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.04765083 0.00000000 0.40851363 0.02254841 0.00000000
|
||
67 -0.72587138 0.00000000 -0.05041585 0.91339318 0.00000000
|
||
68 0.00000000 0.37550768 0.00000000 0.00000000 -0.48837019
|
||
69 -0.32780988 0.00000000 -0.02254841 0.40851363 0.00000000
|
||
70 0.00000000 0.86635978 0.00000000 0.00000000 -1.09746862
|
||
11 12 13 14 15
|
||
1 -2.02279085 1.99422908 -0.48936503 0.00000000 0.00000000
|
||
2 -0.95234249 1.24443952 -0.14510555 0.00000000 0.00000000
|
||
3 4.50879849 -6.32687234 0.98583092 0.00000000 0.00000000
|
||
4 -0.28999248 0.74823535 -0.04773281 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.37644372 0.17002362
|
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|
||
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|
||
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|
||
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|
||
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|
||
11 0.00000000 0.00000000 0.00000000 -0.95186139 0.11757758
|
||
12 0.00000000 0.00000000 0.00000000 -0.11757758 -0.95186139
|
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|
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|
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|
||
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|
||
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|
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|
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|
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|
||
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|
||
24 0.00000000 0.00000000 0.00000000 0.03534943 0.28617492
|
||
25 -0.74334348 0.65422157 -0.06061169 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.03028511 0.25078862
|
||
27 0.00000000 0.00000000 0.00000000 -0.11215608 -0.90797110
|
||
28 0.13990390 -0.01432952 -0.92898033 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.90797110 0.11215608
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.91785756 0.11337729
|
||
32 0.00000000 0.00000000 0.00000000 -0.25078862 -2.03028511
|
||
33 0.13990390 -0.01432952 -0.92898033 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.11337729 -0.91785756
|
||
35 0.35916507 -0.04092739 -2.15427817 0.00000000 0.00000000
|
||
36 -2.02279207 -1.99422781 -0.48936505 0.00000000 0.00000000
|
||
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|
||
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|
||
39 -0.28999298 -0.74823519 -0.04773279 0.00000000 0.00000000
|
||
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|
||
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|
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|
||
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|
||
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|
||
45 0.91026634 0.14320635 -5.46742467 0.00000000 0.00000000
|
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|
||
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|
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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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|
||
52 -0.04613697 -0.03182915 -0.00039037 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00449955 0.03642654
|
||
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|
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|
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|
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|
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|
||
60 -0.74334385 -0.65422106 -0.06061162 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.03028544 0.25078866
|
||
62 0.00000000 0.00000000 0.00000000 -0.11215610 -0.90797125
|
||
63 -0.13990395 -0.01432942 0.92898031 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.90797125 0.11215610
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.91785771 0.11337731
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|
||
68 -0.13990395 -0.01432942 0.92898031 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.11337731 -0.91785771
|
||
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|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 1.67747966 0.07631776 0.79279548
|
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6 0.00000000 0.00000000 -0.07631776 1.67747966 0.10066538
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|
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 1.39317098 0.06338300 0.42378930
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12 0.00000000 0.00000000 -0.06338300 1.39317098 0.05381074
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.09058427 -0.00018951 0.00000000 0.00000000 0.00000000
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15 0.00021883 0.10459770 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.00000000 -0.00517591 -0.00023548 -0.07831697
|
||
17 -0.09058427 0.00018951 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00023548 -0.00517591 -0.00994431
|
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.05109614 0.00232464 0.59234564
|
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23 0.62877342 -0.00131546 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00232464 0.05109614 0.07521322
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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26 0.00000000 0.00000000 2.46149787 0.11198706 1.18065601
|
||
27 0.00000000 0.00000000 -0.05008214 1.10081531 0.06704360
|
||
28 -0.01093444 0.00002288 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.10081531 0.05008214 0.52800542
|
||
30 -0.00002641 -0.01262601 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.10331841 0.05019602 0.51366252
|
||
32 0.00000000 0.00000000 -0.11198706 2.46149787 0.14991405
|
||
33 0.01093444 -0.00002288 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.05019602 1.10331841 0.06522241
|
||
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 0.00000000 0.00000000 -1.67747934 -0.07631775 0.79279551
|
||
41 0.00000000 0.00000000 0.07631775 -1.67747934 0.10066538
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.36483371 0.28957125 -2.98528479
|
||
44 0.00000000 0.00000000 -0.28957125 6.36483371 -0.37905719
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -1.39317081 -0.06338299 0.42378931
|
||
47 0.00000000 0.00000000 0.06338299 -1.39317081 0.05381074
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.09058427 -0.00018951 0.00000000 0.00000000 0.00000000
|
||
50 0.00021883 0.10459770 0.00000000 0.00000000 0.00000000
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45 5.48675411 0.00000000 0.00000000 -0.53356527 -11.02730841
|
||
46 0.00000000 -0.14663661 -0.15825555 0.00000000 0.00000000
|
||
47 0.00000000 0.15825555 -0.14663661 0.00000000 0.00000000
|
||
48 -1.01499046 0.00000000 0.00000000 0.22854134 -0.78464939
|
||
49 0.27798258 0.00000000 0.00000000 -0.55788725 0.40976220
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.60072303 -0.64832210 0.00000000 0.00000000
|
||
52 0.27798258 0.00000000 0.00000000 -0.55788725 0.40976220
|
||
53 0.00000000 0.64832210 -0.60072303 0.00000000 0.00000000
|
||
54 -0.81988274 0.00000000 0.00000000 0.74842803 -0.55044298
|
||
55 -0.31573873 0.00000000 0.00000000 0.60944277 -0.70155260
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.54468823 0.58784731 0.00000000 0.00000000
|
||
58 -0.31573873 0.00000000 0.00000000 0.60944277 -0.70155260
|
||
59 0.00000000 -0.58784731 0.54468823 0.00000000 0.00000000
|
||
60 -0.16026954 0.00000000 0.00000000 -0.26010201 2.37772024
|
||
61 0.00000000 0.37286721 0.40241183 0.00000000 0.00000000
|
||
62 0.00000000 -0.17996404 0.16675129 0.00000000 0.00000000
|
||
63 -1.37417331 0.00000000 0.00000000 -0.05565318 2.67748171
|
||
64 0.00000000 0.16675129 0.17996404 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.18644286 -0.20121591 0.00000000 0.00000000
|
||
67 0.00000000 -0.40241183 0.37286721 0.00000000 0.00000000
|
||
68 -1.37417331 0.00000000 0.00000000 -0.05565318 2.67748171
|
||
69 0.00000000 0.20121591 -0.18644286 0.00000000 0.00000000
|
||
70 -2.03572189 0.00000000 0.00000000 0.38505627 3.87467287
|
||
61 62 63 64 65
|
||
1 -3.05349850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.61171234 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 2.18194548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.78040616 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.90310193 -0.17086063 -1.07970134 -0.15188623
|
||
6 0.00000000 0.17086063 0.90310193 0.15188623 -1.07970134
|
||
7 -1.07379278 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -6.13132951 1.16000505 6.77406681 0.95293713
|
||
9 0.00000000 -1.16000505 -6.13132951 -0.95293713 6.77406681
|
||
10 6.49082840 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.42428844 -0.08027243 -0.57425555 -0.08078300
|
||
12 0.00000000 0.08027243 0.42428844 0.08078300 -0.57425555
|
||
13 -0.47594675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.12854379 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.03195352 -0.00604538 0.03055124 0.00429777
|
||
17 0.12854379 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00604538 0.03195352 -0.00429777 0.03055124
|
||
19 0.05995781 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.24931221 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00017519 -0.00003315 0.00213601 0.00030048
|
||
23 -0.24931221 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00003315 0.00017519 -0.00030048 0.00213601
|
||
25 -0.17392043 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 3.46800446 -0.65612241 -3.74709720 -0.52712029
|
||
27 0.00000000 0.29342686 1.55093875 0.23573536 -1.67575281
|
||
28 -1.71959988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 1.55093875 -0.29342686 -1.67575281 -0.23573536
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.54163397 -0.29166646 -1.65729643 -0.23313902
|
||
32 0.00000000 0.65612241 3.46800446 0.52712029 -3.74709720
|
||
33 -1.71959988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.29166646 1.54163397 0.23313902 -1.65729643
|
||
35 -3.50542455 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -3.05349865 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.61171235 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 2.18194534 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.78040619 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.90310427 -0.17086107 1.07969945 0.15188597
|
||
41 0.00000000 0.17086107 0.90310427 -0.15188597 1.07969945
|
||
42 1.07379220 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -6.13134399 1.16000779 -6.77405377 -0.95293530
|
||
44 0.00000000 -1.16000779 -6.13134399 0.95293530 -6.77405377
|
||
45 -6.49082651 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.42428967 -0.08027267 0.57425466 0.08078287
|
||
47 0.00000000 0.08027267 0.42428967 -0.08078287 0.57425466
|
||
48 0.47594698 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.12854377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.03195346 0.00604537 0.03055129 0.00429778
|
||
52 0.12854377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00604537 -0.03195346 -0.00429778 0.03055129
|
||
54 0.05995791 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.24931215 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00017519 0.00003314 0.00213601 0.00030048
|
||
58 -0.24931215 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00003314 -0.00017519 -0.00030048 0.00213601
|
||
60 -0.17392111 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 3.46801246 -0.65612392 3.74708982 0.52711925
|
||
62 0.00000000 0.29342754 1.55094232 -0.23573490 1.67574951
|
||
63 1.71959940 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 1.55094232 -0.29342754 1.67574951 0.23573490
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.54163751 -0.29166713 1.65729315 0.23313856
|
||
67 0.00000000 0.65612392 3.46801246 -0.52711925 3.74708982
|
||
68 1.71959940 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.29166713 1.54163751 -0.23313856 1.65729315
|
||
70 3.50542412 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -8.56309049 9.26759471 2.53437173 -54.41475978 -56.68163298
|
||
2 1.52658336 -2.16564270 -0.73420923 26.41692567 27.18277155
|
||
3 5.67107851 -5.85884734 -1.10821749 31.86315012 34.12626227
|
||
4 2.24584105 -2.51946804 -0.43872820 15.41454751 15.69827049
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.95063760 -0.52214852 -0.41817535 0.09571608 0.67488033
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -7.72697916 2.42677207 -1.38056720 -0.16396281 -2.66440859
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.12223164 -0.09532112 1.08587455 -0.04958582 0.39105057
|
||
14 0.41516832 -0.24128900 0.02182514 -3.51972151 -3.63708737
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.41516832 -0.24128900 0.02182514 -3.51972151 -3.63708737
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.60227189 -0.74599071 -0.18081462 -3.47003646 -3.61045482
|
||
20 -0.48796894 0.44078180 0.03463768 -3.26590904 -3.49874041
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.48796894 0.44078180 0.03463768 -3.26590904 -3.49874041
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.94312051 0.75414330 1.63973080 -3.26798425 -3.83573844
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 1.78392177 -0.73853198 0.27526423 0.12206781 0.50412806
|
||
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 1.78392177 -0.73853198 0.27526423 0.12206781 0.50412806
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 2.99259755 -1.22201691 2.11875727 0.03764191 1.13791358
|
||
36 8.56311303 9.26757314 -2.53437147 -54.41476546 56.68162751
|
||
37 -1.52658868 -2.16563885 0.73420918 26.41692840 -27.18276890
|
||
38 -5.67109274 -5.85883303 1.10821730 31.86315355 -34.12625907
|
||
39 -2.24584717 -2.51946239 0.43872814 15.41454908 -15.69826894
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.95063897 0.52214393 -0.41817545 -0.09571614 0.67488032
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -7.72698553 -2.42675392 -1.38056644 0.16396304 -2.66440856
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.12223188 0.09532081 1.08587450 0.04958578 0.39105057
|
||
49 -0.41516885 -0.24128795 -0.02182515 -3.51972187 3.63708702
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.41516885 -0.24128795 -0.02182515 -3.51972187 3.63708702
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.60227382 -0.74598922 0.18081461 -3.47003682 3.61045448
|
||
55 0.48796998 0.44078056 -0.03463766 -3.26590939 3.49874008
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.48796998 0.44078056 -0.03463766 -3.26590939 3.49874008
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.94312243 0.75413866 -1.63973078 -3.26798462 3.83573811
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 1.78392371 0.73852780 0.27526402 -0.12206785 0.50412804
|
||
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 1.78392371 0.73852780 0.27526402 -0.12206785 0.50412804
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 2.99260076 1.22200986 2.11875685 -0.03764200 1.13791357
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.64035004
|
||
2 -0.37309647
|
||
3 0.21504493
|
||
4 0.27225934
|
||
5 0.39208547
|
||
6 0.39208547
|
||
7 0.56195683
|
||
8 0.62448272
|
||
9 0.62448272
|
||
10 0.93411189
|
||
11 1.10499974
|
||
12 1.17699913
|
||
13 1.64863217
|
||
14 1.68521477
|
||
15 1.68521477
|
||
16 1.91311276
|
||
17 1.91311276
|
||
18 1.93084475
|
||
19 1.93084475
|
||
20 1.98525045
|
||
21 1.98525045
|
||
22 2.22203311
|
||
23 2.22203311
|
||
24 2.30303643
|
||
25 2.64185499
|
||
26 2.78339671
|
||
27 2.78339671
|
||
28 3.03398678
|
||
29 3.07806218
|
||
30 3.81332076
|
||
31 4.39659774
|
||
32 4.39659774
|
||
33 4.43868174
|
||
34 4.50917856
|
||
35 4.50917856
|
||
36 4.90837709
|
||
37 5.62973473
|
||
38 5.62973473
|
||
39 5.73455403
|
||
40 5.73455403
|
||
41 5.99101965
|
||
42 5.99101965
|
||
43 6.09333153
|
||
44 6.09333153
|
||
45 6.11608297
|
||
46 6.43524652
|
||
47 6.43524652
|
||
48 7.36913820
|
||
49 7.36913820
|
||
50 8.06287330
|
||
51 8.06287330
|
||
52 8.21065546
|
||
53 8.21065546
|
||
54 8.23395233
|
||
55 8.23395233
|
||
56 8.44586802
|
||
57 8.59992010
|
||
58 8.59992010
|
||
59 8.99739855
|
||
60 9.18301229
|
||
61 9.57028485
|
||
62 9.66520756
|
||
63 9.66520756
|
||
64 9.75011317
|
||
65 9.75011317
|
||
66 9.81785321
|
||
67 9.90208847
|
||
68 10.53690618
|
||
69 22.56035143
|
||
70 23.78987329
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.00886582
|
||
2 0.13649071
|
||
3 0.29626692
|
||
4 0.42398089
|
||
5 0.46555761
|
||
6 0.46555761
|
||
7 0.65822310
|
||
8 0.68952930
|
||
9 0.68952930
|
||
10 0.99486243
|
||
11 1.19282655
|
||
12 1.26400219
|
||
13 1.74353045
|
||
14 1.75071550
|
||
15 1.75071550
|
||
16 1.96015809
|
||
17 1.96015809
|
||
18 2.00489845
|
||
19 2.00489845
|
||
20 2.04583521
|
||
21 2.04583521
|
||
22 2.26768259
|
||
23 2.26768259
|
||
24 2.37807338
|
||
25 2.69208385
|
||
26 2.82586066
|
||
27 2.82586066
|
||
28 3.11803704
|
||
29 3.14662427
|
||
30 3.86524220
|
||
31 4.44910490
|
||
32 4.44910490
|
||
33 4.48405291
|
||
34 4.55845500
|
||
35 4.55845500
|
||
36 4.95134135
|
||
37 5.66636493
|
||
38 5.66636493
|
||
39 5.77019972
|
||
40 5.77019972
|
||
41 6.02430592
|
||
42 6.02430592
|
||
43 6.12625979
|
||
44 6.12625979
|
||
45 6.15993636
|
||
46 6.46795763
|
||
47 6.46795763
|
||
48 7.40348972
|
||
49 7.40348972
|
||
50 8.10991618
|
||
51 8.10991618
|
||
52 8.25667843
|
||
53 8.25667843
|
||
54 8.28071094
|
||
55 8.28071094
|
||
56 8.48964680
|
||
57 8.64159615
|
||
58 8.64159615
|
||
59 9.04274811
|
||
60 9.22039205
|
||
61 9.61938030
|
||
62 9.71135230
|
||
63 9.71135230
|
||
64 9.79552901
|
||
65 9.79552901
|
||
66 9.87538162
|
||
67 9.96087060
|
||
68 10.57829741
|
||
69 22.57391923
|
||
70 23.80382231
|
||
|
||
Total CPU time for UHF = 1.542 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.972 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 | 0.601002 | 16.354096 |
|
||
| 2 | 0.675263 | 18.374849 |
|
||
| 3 | 0.786881 | 21.412124 |
|
||
| 4 | 0.786881 | 21.412124 |
|
||
| 5 | 0.882642 | 24.017923 |
|
||
| 6 | 0.932450 | 25.373247 |
|
||
| 7 | 0.990683 | 26.957860 |
|
||
| 8 | 1.014735 | 27.612347 |
|
||
| 9 | 1.014735 | 27.612347 |
|
||
| 10 | 1.102155 | 29.991170 |
|
||
| 11 | 1.102155 | 29.991170 |
|
||
| 12 | 1.233906 | 33.576305 |
|
||
| 13 | 1.288215 | 35.054117 |
|
||
| 14 | 1.288215 | 35.054117 |
|
||
| 15 | 1.350010 | 36.735634 |
|
||
| 16 | 1.503416 | 40.910024 |
|
||
| 17 | 1.580269 | 43.001305 |
|
||
| 18 | 1.598428 | 43.495445 |
|
||
| 19 | 1.793928 | 48.815278 |
|
||
| 20 | 1.849364 | 50.323767 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -17.424812 -0.241251| 0.385261 -1.180175| 0.947373 0.972583| -17.059826 -1.389069|
|
||
| 2| -10.152472 3.714101| -0.032198 -0.606128| 0.965082 0.985309| -10.183546 3.116878|
|
||
| 3| 5.851671 8.061834| -0.166237 -0.885098| 0.993963 0.971289| 5.686437 7.202147|
|
||
| 4| 7.408554 11.537108| -0.155909 -1.383849| 0.993441 0.952282| 7.253667 10.219293|
|
||
| 5| 10.669189 12.668468| -0.434966 -0.750170| 0.985693 0.974624| 10.240446 11.937334|
|
||
| 6| 10.669189 12.668468| -0.434966 -0.750170| 0.985693 0.974624| 10.240446 11.937334|
|
||
| 7| 15.291624 17.911163| -0.481261 -0.926333| 0.984839 0.799743| 14.817659 17.170335|
|
||
| 8| 16.993040 18.763048| -0.392439 -0.796025| 0.986320 0.918231| 16.605970 18.032113|
|
||
| 9| 16.993040 18.763048| -0.392439 -0.796025| 0.986320 0.918231| 16.605970 18.032113|
|
||
| 10| 25.418479 27.071586| -0.821639 -0.682123| 0.600476 0.670157| 24.925105 26.614456|
|
||
| 11| 30.068574 32.458464| 0.091439 0.151893| 0.185381 0.203695| 30.085525 32.489404|
|
||
| 12| 32.027778 34.395251| -1.881261 -1.368800| 0.126507 0.212783| 31.789785 34.103993|
|
||
| 13| 44.861566 47.443880| -0.780326 -0.903407| 0.853681 0.610503| 44.195417 46.892347|
|
||
| 14| 45.857030 47.639395| -0.731240 -1.681966| 0.541529 0.276543| 45.461042 47.174260|
|
||
| 15| 45.857030 47.639395| -0.731240 -1.681966| 0.541529 0.276543| 45.461042 47.174260|
|
||
| 16| 52.058450 53.338618| 0.109567 -1.760457| 0.555537 0.302036| 52.119319 52.806898|
|
||
| 17| 52.058450 53.338618| 0.109567 -1.760457| 0.555537 0.302036| 52.119319 52.806898|
|
||
| 18| 52.540962 54.556066| -1.111225 -1.464326| 0.728683 0.619961| 51.731230 53.648240|
|
||
| 19| 52.540962 54.556066| -1.111225 -1.464326| 0.728683 0.619961| 51.731230 53.648240|
|
||
| 20| 54.021416 55.670012| -0.552815 -0.679025| 0.895267 0.866770| 53.526499 55.081453|
|
||
| 21| 54.021416 55.670012| -0.552815 -0.679025| 0.895267 0.866770| 53.526499 55.081453|
|
||
| 22| 60.464601 61.706786| -0.799937 -1.185536| 0.938418 0.684902| 59.713925 60.894810|
|
||
| 23| 60.464601 61.706786| -0.799937 -1.185536| 0.938418 0.684902| 59.713925 60.894810|
|
||
| 24| 62.668813 64.710673| -1.046258 -1.464704| 0.516672 0.664261| 62.128241 63.737727|
|
||
| 25| 71.888536 73.255333| -1.325291 -1.267479| 0.802312 0.723641| 70.825239 72.338133|
|
||
| 26| 75.740082 76.895585| -1.882198 -1.442651| 0.701694 0.493823| 74.419355 76.183171|
|
||
| 27| 75.740082 76.895585| -1.882198 -1.442651| 0.701694 0.493823| 74.419355 76.183171|
|
||
| 28| 82.558985 84.846109| 2.050068 3.527857| 0.085886 0.042012| 82.735057 84.994322|
|
||
| 29| 83.758338 85.624008| 2.662459 2.915996| 0.256293 0.216593| 84.440706 86.255592|
|
||
| 30| 103.765743 105.178597| -0.489294 -0.640938| 0.401694 0.303092| 103.569197 104.984334|
|
||
| 31| 119.637518 121.066311| -0.405310 -0.301918| 0.605560 0.281578| 119.392079 120.981298|
|
||
| 32| 119.637518 121.066311| -0.405310 -0.301918| 0.605560 0.281578| 119.392079 120.981298|
|
||
| 33| 120.782682 122.017295| 0.294045 1.084418| 0.541785 0.257663| 120.941992 122.296710|
|
||
| 34| 122.700998 124.041879| -0.840606 -0.916341| 0.892201 0.890726| 121.951009 123.225670|
|
||
| 35| 122.700998 124.041879| -0.840606 -0.916341| 0.892201 0.890726| 121.951009 123.225670|
|
||
| 36| 133.563744 134.732861| -0.872174 -0.741696| 0.787652 0.432016| 132.876774 134.412437|
|
||
| 37| 153.192885 154.189644| -0.917529 -0.822333| 0.738123 0.800742| 152.515636 153.531167|
|
||
| 38| 153.192885 154.189644| -0.917529 -0.822333| 0.738123 0.800742| 152.515636 153.531167|
|
||
| 39| 156.045163 157.015132| -0.498699 -0.513015| 0.932203 0.917797| 155.580275 156.544289|
|
||
| 40| 156.045163 157.015132| -0.498699 -0.513015| 0.932203 0.917797| 155.580275 156.544289|
|
||
| 41| 163.023948 163.929714| -0.816815 -0.855936| 0.955827 0.953523| 162.243214 163.113560|
|
||
| 42| 163.023948 163.929714| -0.816815 -0.855936| 0.955827 0.953523| 162.243214 163.113560|
|
||
| 43| 165.807996 166.704020| -0.906567 -0.955438| 0.952044 0.948035| 164.944905 165.798231|
|
||
| 44| 165.807996 166.704020| -0.906567 -0.955438| 0.952044 0.948035| 164.944905 165.798231|
|
||
| 45| 166.427095 167.620406| -0.803117 -0.708680| 0.596485 0.718929| 165.948048 167.110915|
|
||
| 46| 175.111977 176.002092| -2.554293 -1.880169| 0.165775 0.309570| 174.688540 175.420047|
|
||
| 47| 175.111977 176.002092| -2.554293 -1.880169| 0.165775 0.309570| 174.688540 175.420047|
|
||
| 48| 200.524464 201.459217| -1.058233 -1.299798| 0.474367 0.584733| 200.022473 200.699182|
|
||
| 49| 200.524464 201.459217| -1.058233 -1.299798| 0.474367 0.584733| 200.022473 200.699182|
|
||
| 50| 219.401958 220.682060| -3.037454 -1.037004| 0.186251 0.215172| 218.836229 220.458926|
|
||
| 51| 219.401958 220.682060| -3.037454 -1.037004| 0.186251 0.215172| 218.836229 220.458926|
|
||
| 52| 223.423315 224.675664| -2.312505 -2.644945| 0.650650 0.386909| 221.918683 223.652312|
|
||
| 53| 223.423315 224.675664| -2.312505 -2.644945| 0.650650 0.386909| 221.918683 223.652312|
|
||
| 54| 224.057255 225.329622| -1.974028 -2.121026| 0.659594 0.644285| 222.755198 223.963076|
|
||
| 55| 224.057255 225.329622| -1.974028 -2.121026| 0.659594 0.644285| 222.755198 223.963076|
|
||
| 56| 229.823775 231.015056| -1.892307 -2.373501| 0.432573 0.250394| 229.005213 230.420745|
|
||
| 57| 234.015746 235.149809| -2.858898 -0.613577| 0.193493 0.108335| 233.462569 235.083337|
|
||
| 58| 234.015746 235.149809| -2.858898 -0.613577| 0.193493 0.108335| 233.462569 235.083337|
|
||
| 59| 244.831685 246.065710| -2.493160 -2.572716| 0.758036 0.745789| 242.941780 244.147007|
|
||
| 60| 249.882492 250.899647| -2.147740 -1.769756| 0.272094 0.590953| 249.298106 249.853805|
|
||
| 61| 260.420715 261.756671| -2.267355 -2.228153| 0.422925 0.484676| 259.461795 260.676738|
|
||
| 62| 263.003694 264.259356| -1.760224 -1.751503| 0.740302 0.690436| 261.700596 263.050055|
|
||
| 63| 263.003694 264.259356| -1.760224 -1.751503| 0.740302 0.690436| 261.700596 263.050055|
|
||
| 64| 265.314093 266.549921| -1.874986 -1.962060| 0.860021 0.851051| 263.701565 264.880108|
|
||
| 65| 265.314093 266.549921| -1.874986 -1.962060| 0.860021 0.851051| 263.701565 264.880108|
|
||
| 66| 267.157394 268.722821| -2.755495 -3.056384| 0.646954 0.586912| 265.374716 266.928991|
|
||
| 67| 269.449552 271.049095| -2.870456 -3.210409| 0.583005 0.507443| 267.776061 269.419996|
|
||
| 68| 286.723822 287.850134| -6.280600 -5.216041| 0.073086 0.075210| 286.264797 287.457833|
|
||
| 69| 613.898432 614.267630| -0.929092 -0.931870| 0.968164 0.967953| 612.998918 613.365623|
|
||
| 70| 647.355425 647.734998| -0.836166 -0.836167| 0.840344 0.839785| 646.652759 647.032797|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -1.389069 eV
|
||
UG0W0 HOMO-LUMO gap : -1.389069 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.982610 au
|
||
RPA@UG0W0 correlation energy: -0.030397 au
|
||
GM@UG0W0 total energy : -1.010143 au
|
||
GM@UG0W0 correlation energy: -0.057930 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.101226 | -2.754505 |
|
||
| 2 | 0.025862 | 0.703736 |
|
||
| 3 | 0.241863 | 6.581422 |
|
||
| 4 | 0.333178 | 9.066242 |
|
||
| 5 | 0.408993 | 11.129269 |
|
||
| 6 | 0.420723 | 11.448464 |
|
||
| 7 | 0.456594 | 12.424557 |
|
||
| 8 | 0.456594 | 12.424557 |
|
||
| 9 | 0.601599 | 16.370354 |
|
||
| 10 | 0.621698 | 16.917257 |
|
||
| 11 | 0.621698 | 16.917257 |
|
||
| 12 | 0.654637 | 17.813579 |
|
||
| 13 | 0.690208 | 18.781512 |
|
||
| 14 | 0.769994 | 20.952604 |
|
||
| 15 | 0.769994 | 20.952604 |
|
||
| 16 | 0.872929 | 23.753609 |
|
||
| 17 | 0.955321 | 25.995619 |
|
||
| 18 | 0.955321 | 25.995619 |
|
||
| 19 | 1.047066 | 28.492120 |
|
||
| 20 | 1.183657 | 32.208951 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -2.754505 eV f = 0.0000 <S**2> = 0.0175
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.177098
|
||
1A -> 4B = 0.161069
|
||
2A -> 1B = 0.936854
|
||
2A -> 3B = -0.244236
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.703736 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.678458
|
||
1A -> 3B = 0.223129
|
||
2A -> 2B = 0.585510
|
||
2A -> 4B = -0.371878
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 6.581422 eV f = 0.0000 <S**2> = 0.1689
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.624475
|
||
1A -> 3B = -0.186121
|
||
2A -> 2B = 0.747738
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.066242 eV f = 0.0000 <S**2> = 0.9342
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.139185
|
||
1A -> 4B = 0.228902
|
||
2A -> 1B = -0.309590
|
||
2A -> 3B = -0.905334
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.129269 eV f = 0.0000 <S**2> = 0.1753
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.864819
|
||
1A -> 4B = 0.304898
|
||
2A -> 1B = -0.155904
|
||
2A -> 3B = 0.264464
|
||
2A -> 7B = -0.250502
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.448464 eV f = 0.0000 <S**2> = 0.8938
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.318029
|
||
1A -> 3B = -0.238659
|
||
2A -> 2B = 0.288978
|
||
2A -> 4B = 0.861780
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 12.424557 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.150553
|
||
2A -> 5B = -0.972236
|
||
2A -> 6B = 0.170150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 12.424557 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.150553
|
||
2A -> 5B = 0.170150
|
||
2A -> 6B = 0.972236
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.370354 eV f = 0.0000 <S**2> = 0.9764
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.217294
|
||
1A -> 3B = -0.910723
|
||
1A -> 7B = 0.105935
|
||
2A -> 4B = -0.306878
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.917257 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.721112
|
||
2A -> 8B = -0.678946
|
||
2A -> 9B = -0.112709
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.917257 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.721112
|
||
2A -> 8B = -0.112709
|
||
2A -> 9B = 0.678946
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.813579 eV f = 0.0000 <S**2> = 0.9749
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.347611
|
||
1A -> 4B = 0.235901
|
||
2A -> 7B = -0.900140
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.781512 eV f = 0.0000 <S**2> = 0.9113
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.283271
|
||
1A -> 4B = 0.862950
|
||
1A -> 10B = -0.112907
|
||
2A -> 3B = 0.206153
|
||
2A -> 7B = 0.328873
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 20.952604 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.687653
|
||
2A -> 8B = 0.716469
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 20.952604 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.687653
|
||
2A -> 9B = -0.716469
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.753609 eV f = 0.0000 <S**2> = 0.9754
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.119036
|
||
1A -> 7B = 0.887102
|
||
2A -> 10B = -0.429929
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.995619 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.979612
|
||
1A -> 9B = -0.107812
|
||
2A -> 5B = -0.152514
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.995619 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.107812
|
||
1A -> 9B = 0.979612
|
||
2A -> 6B = 0.152514
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.492120 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.426354
|
||
2A -> 10B = 0.890088
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 32.208951 eV f = 0.0000 <S**2> = 0.9959
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.123596
|
||
1A -> 10B = 0.250339
|
||
1A -> 12B = -0.242868
|
||
2A -> 11B = -0.922567
|
||
|
||
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 = -0.9522131657
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.537 seconds
|
||
|
||
Total CPU time for QuAcK = 18.224 seconds
|
||
|