2682 lines
195 KiB
Plaintext
2682 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.584252 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 5.3857194576
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------------------
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Nuclear repulsion energy = 0.1856762143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
|
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
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||
Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
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Number of shells 20
|
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------------------
|
||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.063 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9892896877 | -0.6269480082 | 1.000000 |
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||
| 2 | -0.9977725837 | -0.6278199133 | 0.019039 |
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||
| 3 | -0.9987858267 | -0.6277382702 | 0.007686 |
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||
| 4 | -0.9989244563 | -0.6276860669 | 0.003061 |
|
||
| 5 | -0.9989445087 | -0.6276659232 | 0.001212 |
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||
| 6 | -0.9989474806 | -0.6276583503 | 0.000479 |
|
||
| 7 | -0.9989479271 | -0.6276554489 | 0.000189 |
|
||
| 8 | -0.9989479948 | -0.6276543201 | 0.000075 |
|
||
| 9 | -0.9989480052 | -0.6276538773 | 0.000030 |
|
||
| 10 | -0.9989480068 | -0.6276537030 | 0.000012 |
|
||
| 11 | -0.9989480071 | -0.6276536343 | 0.000005 |
|
||
| 12 | -0.9989480071 | -0.6276536073 | 0.000002 |
|
||
| 13 | -0.9989480071 | -0.6276535966 | 0.000001 |
|
||
| 14 | -0.9989480071 | -0.6276535924 | 0.000000 |
|
||
| 15 | -0.9989480071 | -0.6276535907 | 0.000000 |
|
||
| 16 | -0.9989480071 | -0.6276535901 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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One-electron energy: -1.3688790636 au
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One-electron a energy: -1.3688790636 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0067990205 au
|
||
Kinetic a energy: 1.0067990205 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3756780841 au
|
||
Potential a energy: -2.3756780841 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1842548422 au
|
||
Two-electron aa energy: 0.1842548422 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8119084323 au
|
||
Hartree aa energy: 0.8119084323 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6276535901 au
|
||
Exchange a energy: -0.6276535901 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1846242214 au
|
||
Nuclear repulsion: 0.1856762143 au
|
||
UHF energy: -0.9989480071 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.175535 eV
|
||
UHF LUMO a energy: 6.555211 eV
|
||
UHF HOMOa-LUMOa gap: 19.730746 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.713494 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69892999 0.73280129 -0.02602873 -0.08399422 -0.14999907
|
||
2 0.00411108 -0.00281727 -0.17035743 -0.17983783 -0.07145065
|
||
3 0.00487269 -0.00380176 1.82526199 1.92435917 0.45964614
|
||
4 0.01074962 0.00737685 -1.28273390 -1.67151040 -0.18673718
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00039697 0.00003680 0.02657150 0.02200278 0.47158755
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00069654 -0.00099294 -0.10251037 -0.07133982 -1.70622956
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00241581 -0.00215547 0.04273505 0.05291733 0.98309820
|
||
14 -0.00052952 0.00046632 -0.01592850 -0.01821257 -0.00157289
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00052952 0.00046632 -0.01592850 -0.01821257 -0.00157289
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00040587 0.00054574 -0.01943649 -0.01473971 -0.00800471
|
||
20 -0.00008518 0.00092078 -0.20217150 -0.19375770 -0.06893300
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00008518 0.00092078 -0.20217150 -0.19375770 -0.06893300
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00093677 0.00021827 -0.18744283 -0.20772798 -0.03727977
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00014023 0.00014965 0.01697179 0.01469132 0.30513754
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00014023 0.00014965 0.01697179 0.01469132 0.30513754
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00046652 0.00020411 0.03973360 0.03098344 0.68553430
|
||
36 -0.69893042 -0.73280082 -0.02602874 0.08399423 -0.14999911
|
||
37 0.00411109 0.00281727 -0.17035758 0.17983770 -0.07145058
|
||
38 0.00487266 0.00380176 1.82526351 -1.92435778 0.45964551
|
||
39 0.01074961 -0.00737691 -1.28273522 1.67150942 -0.18673670
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00039699 0.00003685 -0.02657153 0.02200287 -0.47158760
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00069661 -0.00099309 0.10251048 -0.07134015 1.70622974
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00241589 -0.00215534 -0.04273512 0.05291753 -0.98309833
|
||
49 -0.00052952 -0.00046632 -0.01592852 0.01821255 -0.00157289
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00052952 -0.00046632 -0.01592852 0.01821255 -0.00157289
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00040587 -0.00054574 -0.01943650 0.01473969 -0.00800471
|
||
55 -0.00008517 -0.00092078 -0.20217165 0.19375755 -0.06893293
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00008517 -0.00092078 -0.20217165 0.19375755 -0.06893293
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00093676 -0.00021827 -0.18744299 0.20772784 -0.03727971
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00014025 0.00014968 -0.01697181 0.01469138 -0.30513757
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00014025 0.00014968 -0.01697181 0.01469138 -0.30513757
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00046655 0.00020418 -0.03973365 0.03098358 -0.68553437
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.08185272
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10147246
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.72433997
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.63776957
|
||
5 -0.50623355 -0.16201654 -0.38029367 0.32445645 0.00000000
|
||
6 -0.16201654 0.50623355 -0.32445645 -0.38029367 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.49256704
|
||
8 1.82879905 0.58529447 1.37157680 -1.17019290 0.00000000
|
||
9 0.58529447 -1.82879905 1.17019290 1.37157680 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.77049541
|
||
11 -1.00760440 -0.32247681 -0.80495507 0.68676628 0.00000000
|
||
12 -0.32247681 1.00760440 -0.68676628 -0.80495507 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.15277605
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00070043
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00147003 0.00047047 -0.00118098 0.00100758 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00070043
|
||
18 0.00047047 -0.00147003 -0.00100758 -0.00118098 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01093422
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09095934
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00663970 -0.00212499 0.00534041 -0.00455629 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09095934
|
||
24 -0.00212499 0.00663970 0.00455629 0.00534041 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03882607
|
||
26 -0.73763848 -0.23607609 -0.55257508 0.47144238 0.00000000
|
||
27 -0.10557644 0.32988196 -0.21083544 -0.24711909 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31939070
|
||
29 -0.32988196 -0.10557644 -0.24711909 0.21083544 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.33049939 -0.10577404 -0.24662486 0.21041378 0.00000000
|
||
32 -0.23607609 0.73763848 -0.47144238 -0.55257508 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31939070
|
||
34 -0.10577404 0.33049939 -0.21041378 -0.24662486 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.71048467
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08185277
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10147251
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.72434027
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.63776964
|
||
40 -0.50623388 -0.16201665 0.38029338 -0.32445621 0.00000000
|
||
41 -0.16201665 0.50623388 0.32445621 0.38029338 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.49256696
|
||
43 1.82880021 0.58529484 -1.37157577 1.17019201 0.00000000
|
||
44 0.58529484 -1.82880021 -1.17019201 -1.37157577 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.77049514
|
||
46 -1.00760509 -0.32247703 0.80495451 -0.68676580 0.00000000
|
||
47 -0.32247703 1.00760509 0.68676580 0.80495451 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.15277592
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070043
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00147003 -0.00047047 -0.00118098 0.00100758 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070043
|
||
53 -0.00047047 0.00147003 -0.00100758 -0.00118098 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01093422
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09095939
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00663969 0.00212499 0.00534041 -0.00455630 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09095939
|
||
59 0.00212499 -0.00663969 0.00455630 0.00534041 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03882610
|
||
61 -0.73763894 -0.23607624 0.55257466 -0.47144202 0.00000000
|
||
62 -0.10557650 0.32988216 0.21083528 0.24711890 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.31939065
|
||
64 -0.32988216 -0.10557650 0.24711890 -0.21083528 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.33049960 -0.10577411 0.24662467 -0.21041362 0.00000000
|
||
67 -0.23607624 0.73763894 0.47144202 0.55257466 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.31939065
|
||
69 -0.10577411 0.33049960 0.21041362 0.24662467 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.71048456
|
||
11 12 13 14 15
|
||
1 2.06933659 2.03780372 0.00000000 0.00000000 0.16558976
|
||
2 0.90436758 0.95941700 0.00000000 0.00000000 0.10533587
|
||
3 -4.80243883 -4.84774893 0.00000000 0.00000000 -0.41792068
|
||
4 0.43570047 0.66215794 0.00000000 0.00000000 0.01409488
|
||
5 0.00000000 0.00000000 0.04345762 1.56996979 0.00000000
|
||
6 0.00000000 0.00000000 -1.56996979 0.04345762 0.00000000
|
||
7 -0.02918835 0.01663926 0.00000000 0.00000000 1.38957186
|
||
8 0.00000000 0.00000000 -0.16485310 -5.95555789 0.00000000
|
||
9 0.00000000 0.00000000 5.95555789 -0.16485310 0.00000000
|
||
10 0.11990216 -0.06864491 0.00000000 0.00000000 -5.29508517
|
||
11 0.00000000 0.00000000 0.03065175 1.10733905 0.00000000
|
||
12 0.00000000 0.00000000 -1.10733905 0.03065175 0.00000000
|
||
13 0.01128881 0.05720388 0.00000000 0.00000000 0.93399390
|
||
14 0.04017680 0.04486024 0.00000000 0.00000000 0.01883261
|
||
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 -0.49462538 -0.54801786 -0.01188155 0.02104320 0.14452986
|
||
2 -0.01188202 -0.01751638 -0.27441770 -0.26415259 0.02866231
|
||
3 0.51649345 0.59186651 2.23141386 2.20164474 -0.12178272
|
||
4 -0.53271337 -0.74005874 -1.20998786 -1.55396640 0.01288164
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00624483 0.00235316 0.09540681 0.01390544 -0.50155362
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.02467758 -0.00616033 -0.35240255 -0.04543021 1.83020212
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.01048202 0.00347664 0.18164015 0.02356296 -0.99731619
|
||
14 -0.00569906 -0.00683199 -0.01766467 -0.01928039 -0.00117097
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00569906 -0.00683199 -0.01766467 -0.01928039 -0.00117097
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00663124 -0.00582672 -0.02275725 -0.01546327 0.00477688
|
||
20 -0.05419672 -0.05740753 -0.25703961 -0.22727638 0.03075159
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.05419672 -0.05740753 -0.25703961 -0.22727638 0.03075159
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.05062799 -0.06113131 -0.23450315 -0.24338994 0.00170954
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00406459 0.00158981 0.06142947 0.00976642 -0.32544300
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00406459 0.00158981 0.06142947 0.00976642 -0.32544300
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00946167 0.00312188 0.13992989 0.01975313 -0.73061388
|
||
36 -0.49462579 0.54801753 -0.01188134 -0.02104339 0.14452977
|
||
37 -0.01188203 0.01751636 -0.27442026 0.26414989 0.02866232
|
||
38 0.51649382 -0.59186601 2.23143531 -2.20162286 -0.12178282
|
||
39 -0.53271384 0.74005828 -1.21000308 1.55395461 0.01288168
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00624485 0.00235318 -0.09540695 0.01390446 0.50155369
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.02467763 -0.00616043 0.35240298 -0.04542663 -1.83020240
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.01048207 0.00347672 -0.18164033 0.02356107 0.99731636
|
||
49 -0.00569906 0.00683199 -0.01766485 0.01928022 -0.00117096
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00569906 0.00683199 -0.01766485 0.01928022 -0.00117096
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00663124 0.00582671 -0.02275740 0.01546305 0.00477687
|
||
55 -0.05419676 0.05740748 -0.25704182 0.22727385 0.03075160
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.05419676 0.05740748 -0.25704182 0.22727385 0.03075160
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.05062803 0.06113126 -0.23450552 0.24338764 0.00170957
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00406460 0.00158983 -0.06142956 0.00976579 0.32544306
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00406460 0.00158983 -0.06142956 0.00976579 0.32544306
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00946169 0.00312192 -0.13993007 0.01975170 0.73061399
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09812637
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11122014
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.73921958
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.60689514
|
||
5 -0.08668725 0.57034992 0.06958364 -0.54149681 0.00000000
|
||
6 0.57034992 0.08668725 -0.54149681 -0.06958364 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.54303030
|
||
8 0.31582104 -2.07791229 -0.25339082 1.97187619 0.00000000
|
||
9 -2.07791229 -0.31582104 1.97187619 0.25339082 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.97398976
|
||
11 -0.16440560 1.08168984 0.13982808 -1.08813598 0.00000000
|
||
12 1.08168984 0.16440560 -1.08813598 -0.13982808 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.20361012
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00036141
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00024379 -0.00160397 0.00020756 -0.00161526 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00036141
|
||
18 -0.00160397 -0.00024379 -0.00161526 -0.00020756 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01137574
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09488052
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00108770 0.00715644 -0.00092133 0.00716976 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09488052
|
||
24 0.00715644 0.00108770 0.00716976 0.00092133 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04021130
|
||
26 -0.12659595 0.83292511 0.10136511 -0.78881882 0.00000000
|
||
27 0.37249543 0.05661543 -0.35277050 -0.04533185 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.35312379
|
||
29 -0.05661543 0.37249543 0.04533185 -0.35277050 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.05671472 0.37314869 0.04524707 -0.35211074 0.00000000
|
||
32 0.83292511 0.12659595 -0.78881882 -0.10136511 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.35312379
|
||
34 0.37314869 0.05671472 -0.35211074 -0.04524707 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.78573391
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09812648
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11122015
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.73921964
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.60689511
|
||
40 -0.08668730 0.57035022 -0.06958359 0.54149646 0.00000000
|
||
41 0.57035022 0.08668730 0.54149646 0.06958359 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.54303020
|
||
43 0.31582120 -2.07791337 0.25339066 -1.97187494 0.00000000
|
||
44 -2.07791337 -0.31582120 -1.97187494 -0.25339066 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.97398941
|
||
46 -0.16440569 1.08169045 -0.13982800 1.08813535 0.00000000
|
||
47 1.08169045 0.16440569 1.08813535 0.13982800 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.20360997
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036141
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00024379 0.00160396 0.00020756 -0.00161526 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036141
|
||
53 0.00160396 0.00024379 -0.00161526 -0.00020756 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01137575
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09488054
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00108770 -0.00715642 -0.00092133 0.00716978 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09488054
|
||
59 -0.00715642 -0.00108770 0.00716978 0.00092133 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04021128
|
||
61 -0.12659601 0.83292554 -0.10136505 0.78881832 0.00000000
|
||
62 0.37249562 0.05661546 0.35277028 0.04533183 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.35312373
|
||
64 -0.05661546 0.37249562 -0.04533183 0.35277028 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.05671475 0.37314888 -0.04524705 0.35211052 0.00000000
|
||
67 0.83292554 0.12659601 0.78881832 0.10136505 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.35312373
|
||
69 0.37314888 0.05671475 0.35211052 0.04524705 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.78573377
|
||
11 12 13 14 15
|
||
1 2.13413061 2.10341095 0.00000000 0.00000000 -0.16637325
|
||
2 0.88274350 0.94354284 0.00000000 0.00000000 -0.10745118
|
||
3 -4.71507346 -4.79534380 0.00000000 0.00000000 0.42277079
|
||
4 0.33935566 0.56082444 0.00000000 0.00000000 -0.01444033
|
||
5 0.00000000 0.00000000 -0.05271606 -1.59081995 0.00000000
|
||
6 0.00000000 0.00000000 1.59081995 -0.05271606 0.00000000
|
||
7 -0.02220300 0.00718648 0.00000000 0.00000000 -1.40201637
|
||
8 0.00000000 0.00000000 0.19893450 6.00327458 0.00000000
|
||
9 0.00000000 0.00000000 -6.00327458 0.19893450 0.00000000
|
||
10 0.09105504 -0.03340174 0.00000000 0.00000000 5.31133191
|
||
11 0.00000000 0.00000000 -0.03579465 -1.08018019 0.00000000
|
||
12 0.00000000 0.00000000 1.08018019 -0.03579465 0.00000000
|
||
13 0.01886359 0.04094025 0.00000000 0.00000000 -0.90428417
|
||
14 0.04158061 0.04708317 0.00000000 0.00000000 -0.02046811
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00039207 0.01183163 0.00000000
|
||
17 0.04158061 0.04708317 0.00000000 0.00000000 -0.02046811
|
||
18 0.00000000 0.00000000 -0.01183163 0.00039207 0.00000000
|
||
19 0.05449302 0.03614528 0.00000000 0.00000000 0.03222264
|
||
20 0.73372202 0.69020282 0.00000000 0.00000000 0.05915893
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00249056 -0.07515810 0.00000000
|
||
23 0.73372202 0.69020282 0.00000000 0.00000000 0.05915893
|
||
24 0.00000000 0.00000000 0.07515810 -0.00249056 0.00000000
|
||
25 0.66742387 0.74701901 0.00000000 0.00000000 -0.28329003
|
||
26 0.00000000 0.00000000 -0.07788732 -2.35041662 0.00000000
|
||
27 0.00000000 0.00000000 1.05113827 -0.03483227 0.00000000
|
||
28 -0.01314802 0.00210296 0.00000000 0.00000000 -0.92304667
|
||
29 0.00000000 0.00000000 -0.03483227 -1.05113827 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.03488066 -1.05259856 0.00000000
|
||
32 0.00000000 0.00000000 2.35041662 -0.07788732 0.00000000
|
||
33 -0.01314802 0.00210296 0.00000000 0.00000000 -0.92304667
|
||
34 0.00000000 0.00000000 1.05259856 -0.03488066 0.00000000
|
||
35 -0.03480652 0.00996391 0.00000000 0.00000000 -2.07090308
|
||
36 2.13413182 -2.10340971 0.00000000 0.00000000 -0.16637314
|
||
37 0.88274405 -0.94354234 0.00000000 0.00000000 -0.10745117
|
||
38 -4.71507623 4.79534108 0.00000000 0.00000000 0.42277075
|
||
39 0.33935600 -0.56082426 0.00000000 0.00000000 -0.01444045
|
||
40 0.00000000 0.00000000 -0.05271610 -1.59082120 0.00000000
|
||
41 0.00000000 0.00000000 1.59082120 -0.05271610 0.00000000
|
||
42 0.02220299 0.00718652 0.00000000 0.00000000 1.40201691
|
||
43 0.00000000 0.00000000 0.19893465 6.00327931 0.00000000
|
||
44 0.00000000 0.00000000 -6.00327931 0.19893465 0.00000000
|
||
45 -0.09105499 -0.03340191 0.00000000 0.00000000 -5.31133396
|
||
46 0.00000000 0.00000000 -0.03579468 -1.08018110 0.00000000
|
||
47 0.00000000 0.00000000 1.08018110 -0.03579468 0.00000000
|
||
48 -0.01886359 0.04094026 0.00000000 0.00000000 0.90428464
|
||
49 0.04158063 -0.04708315 0.00000000 0.00000000 -0.02046810
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00039207 -0.01183163 0.00000000
|
||
52 0.04158063 -0.04708315 0.00000000 0.00000000 -0.02046810
|
||
53 0.00000000 0.00000000 0.01183163 -0.00039207 0.00000000
|
||
54 0.05449304 -0.03614525 0.00000000 0.00000000 0.03222263
|
||
55 0.73372241 -0.69020238 0.00000000 0.00000000 0.05915893
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00249057 0.07515814 0.00000000
|
||
58 0.73372241 -0.69020238 0.00000000 0.00000000 0.05915893
|
||
59 0.00000000 0.00000000 -0.07515814 0.00249057 0.00000000
|
||
60 0.66742429 -0.74701862 0.00000000 0.00000000 -0.28329002
|
||
61 0.00000000 0.00000000 -0.07788738 -2.35041847 0.00000000
|
||
62 0.00000000 0.00000000 1.05113909 -0.03483229 0.00000000
|
||
63 0.01314802 0.00210298 0.00000000 0.00000000 0.92304703
|
||
64 0.00000000 0.00000000 -0.03483229 -1.05113909 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.03488069 -1.05259939 0.00000000
|
||
67 0.00000000 0.00000000 2.35041847 -0.07788738 0.00000000
|
||
68 0.01314802 0.00210298 0.00000000 0.00000000 0.92304703
|
||
69 0.00000000 0.00000000 1.05259939 -0.03488069 0.00000000
|
||
70 0.03480651 0.00996397 0.00000000 0.00000000 2.07090386
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.14579898 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.11245875 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.01261187 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.22839894 0.00000000 0.00000000
|
||
5 -0.26904311 1.59524591 0.00000000 0.15897535 0.00063774
|
||
6 1.59524591 0.26904311 0.00000000 0.00063774 -0.15897535
|
||
7 0.00000000 0.00000000 1.47867917 0.00000000 0.00000000
|
||
8 1.01725960 -6.03166977 0.00000000 -0.60996028 -0.00244689
|
||
9 -6.03166977 -1.01725960 0.00000000 -0.00244689 0.60996028
|
||
10 0.00000000 0.00000000 -5.56900600 0.00000000 0.00000000
|
||
11 -0.19275617 1.14291530 0.00000000 0.12980032 0.00052070
|
||
12 1.14291530 0.19275617 0.00000000 0.00052070 -0.12980032
|
||
13 0.00000000 0.00000000 1.14467845 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.04016915 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00259965 0.01541418 0.00000000 0.10609222 0.00042559
|
||
17 0.00000000 0.00000000 -0.04016915 0.00000000 0.00000000
|
||
18 0.01541418 0.00259965 0.00000000 0.00042559 -0.10609222
|
||
19 0.00000000 0.00000000 0.05406868 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.18529976 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01705272 -0.10111122 0.00000000 -0.75993359 -0.00304851
|
||
23 0.00000000 0.00000000 0.18529976 0.00000000 0.00000000
|
||
24 -0.10111122 -0.01705272 0.00000000 -0.00304851 0.75993359
|
||
25 0.00000000 0.00000000 -0.44925040 0.00000000 0.00000000
|
||
26 -0.39693329 2.35354924 0.00000000 0.23182219 0.00092997
|
||
27 1.05253922 0.17751397 0.00000000 0.00041589 -0.10367404
|
||
28 0.00000000 0.00000000 0.97870859 0.00000000 0.00000000
|
||
29 -0.17751397 1.05253922 0.00000000 0.10367404 0.00041589
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.17724727 1.05095790 0.00000000 0.10348993 0.00041516
|
||
32 2.35354924 0.39693329 0.00000000 0.00092997 -0.23182219
|
||
33 0.00000000 0.00000000 0.97870859 0.00000000 0.00000000
|
||
34 1.05095790 0.17724727 0.00000000 0.00041516 -0.10348993
|
||
35 0.00000000 0.00000000 2.17930924 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.14579907 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.11245869 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.01261171 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.22839894 0.00000000 0.00000000
|
||
40 0.26904291 -1.59524469 0.00000000 0.15897493 0.00063774
|
||
41 -1.59524469 -0.26904291 0.00000000 0.00063774 -0.15897493
|
||
42 0.00000000 0.00000000 1.47867881 0.00000000 0.00000000
|
||
43 -1.01725882 6.03166517 0.00000000 -0.60995867 -0.00244688
|
||
44 6.03166517 1.01725882 0.00000000 -0.00244688 0.60995867
|
||
45 0.00000000 0.00000000 -5.56900467 0.00000000 0.00000000
|
||
46 0.19275603 -1.14291448 0.00000000 0.12979995 0.00052070
|
||
47 -1.14291448 -0.19275603 0.00000000 0.00052070 -0.12979995
|
||
48 0.00000000 0.00000000 1.14467822 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.04016916 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00259965 0.01541418 0.00000000 -0.10609248 -0.00042560
|
||
52 0.00000000 0.00000000 0.04016916 0.00000000 0.00000000
|
||
53 0.01541418 0.00259965 0.00000000 -0.00042560 0.10609248
|
||
54 0.00000000 0.00000000 -0.05406870 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.18529979 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.85594597
|
||
55 -0.00025116 -0.36335938 0.00000000 0.00000000 -0.20196111
|
||
56 0.41957127 -0.00029002 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.41993787 0.02823045 0.00000000
|
||
58 0.00025116 0.36335938 0.00000000 0.00000000 -0.20196111
|
||
59 0.00000000 0.00000000 -0.02823045 -0.41993787 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.45032524
|
||
61 0.00000000 0.00000000 0.02316139 -0.00155703 0.00000000
|
||
62 0.00000000 0.00000000 0.00069633 0.01035809 0.00000000
|
||
63 0.00000005 0.00006945 0.00000000 0.00000000 -0.08599047
|
||
64 0.00000000 0.00000000 0.01035809 -0.00069633 0.00000000
|
||
65 -0.00008019 0.00000006 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.01104349 -0.00074240 0.00000000
|
||
67 0.00000000 0.00000000 0.00155703 0.02316139 0.00000000
|
||
68 -0.00000005 -0.00006945 0.00000000 0.00000000 -0.08599047
|
||
69 0.00000000 0.00000000 0.00074240 0.01104349 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.20683951
|
||
61 62 63 64 65
|
||
1 10.56453399 10.29625186 0.00000000 0.00000000 0.00000000
|
||
2 -2.42280006 -2.25527799 0.00000000 0.00000000 0.00000000
|
||
3 -6.90816714 -6.89374441 0.00000000 -0.00000000 0.00000000
|
||
4 -2.83103596 -2.68497833 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.04262251 -0.93348814 -0.19546228
|
||
6 0.00000000 0.00000000 0.93348814 -0.04262251 0.97120557
|
||
7 0.08206370 -0.16978711 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.00000000 0.28721108 6.29029375 1.28113609
|
||
9 0.00000000 0.00000000 -6.29029375 0.28721108 -6.36566048
|
||
10 -0.48244169 1.00609492 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.02071728 -0.45373510 -0.09740054
|
||
12 0.00000000 0.00000000 0.45373510 -0.02071728 0.48396011
|
||
13 0.04376793 -0.09376217 0.00000000 0.00000000 0.00000000
|
||
14 -0.39910201 -0.44522203 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00042657 -0.00934253 0.00202990
|
||
17 -0.39910201 -0.44522203 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00934253 -0.00042657 -0.01008611
|
||
19 -0.43832935 -0.38784875 0.00000000 0.00000000 0.00000000
|
||
20 0.66037196 0.70741953 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00035875 0.00785716 -0.00171253
|
||
23 0.66037196 0.70741953 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00785716 0.00035875 0.00850918
|
||
25 0.69215946 0.66014453 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.16166847 -3.54074838 -0.71585571
|
||
27 0.00000000 0.00000000 1.58347081 -0.07230034 1.59070151
|
||
28 0.11207185 -0.23741950 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.07230034 -1.58347081 -0.32014040
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.07218875 -1.58102686 -0.32066426
|
||
32 0.00000000 0.00000000 3.54074838 -0.16166847 3.55691671
|
||
33 0.11207185 -0.23741950 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 1.58102686 -0.07218875 1.59330442
|
||
35 0.26514770 -0.55143431 0.00000000 0.00000000 0.00000000
|
||
36 10.56455520 -10.29623047 0.00000000 -0.00000000 0.00000000
|
||
37 -2.42280469 2.25527308 0.00000000 0.00000000 0.00000000
|
||
38 -6.90818137 6.89373043 0.00000000 0.00000000 0.00000000
|
||
39 -2.83104146 2.68497260 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.04262268 -0.93349169 0.19546162
|
||
41 0.00000000 0.00000000 0.93349169 -0.04262268 -0.97120230
|
||
42 -0.08206365 -0.16978736 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.00000000 0.28721214 6.29031698 -1.28113166
|
||
44 0.00000000 0.00000000 -6.29031698 0.28721214 6.36563843
|
||
45 0.48244152 1.00609643 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.02071736 -0.45373687 0.09740022
|
||
47 0.00000000 0.00000000 0.45373687 -0.02071736 -0.48395852
|
||
48 -0.04376791 -0.09376229 0.00000000 0.00000000 0.00000000
|
||
49 -0.39910292 0.44522123 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00042657 0.00934249 0.00202991
|
||
52 -0.39910292 0.44522123 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00934249 0.00042657 -0.01008615
|
||
54 -0.43833017 0.38784787 0.00000000 0.00000000 0.00000000
|
||
55 0.66037342 -0.70741820 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00035875 -0.00785713 -0.00171254
|
||
58 0.66037342 -0.70741820 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00785713 -0.00035875 0.00850921
|
||
60 0.69216084 -0.66014313 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.16166906 -3.54076136 0.71585321
|
||
62 0.00000000 0.00000000 1.58347662 -0.07230060 -1.59069596
|
||
63 -0.11207183 -0.23741986 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -0.07230060 -1.58347662 0.32013929
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.07218901 -1.58103267 0.32066314
|
||
67 0.00000000 0.00000000 3.54076136 -0.16166906 -3.55690429
|
||
68 -0.11207183 -0.23741986 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 1.58103267 -0.07218901 -1.59329888
|
||
70 -0.26514761 -0.55143514 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.50565510 -1.27900915 53.92921067 -54.58845931
|
||
2 0.00000000 0.09505453 0.23227529 -26.20520605 26.36663962
|
||
3 0.00000000 0.29698266 0.93146950 -31.64972144 32.38217000
|
||
4 0.00000000 0.13501485 0.23250718 -15.23789645 15.22635753
|
||
5 0.97120557 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.19546228 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.97389143 -1.12592610 0.02197911 -0.00305989
|
||
8 -6.36566048 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.28113609 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.41766864 6.93972553 -0.07129495 0.02304094
|
||
11 0.48396011 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.09740054 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.45179562 -0.62368050 0.02705125 -0.00089068
|
||
14 0.00000000 0.01984247 0.03939957 3.51299817 -3.51440340
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01008611 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.01984247 0.03939957 3.51299817 -3.51440340
|
||
18 -0.00202990 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.06742505 0.12707168 3.48162736 -3.54561147
|
||
20 0.00000000 -0.01015244 -0.06356851 3.21239080 -3.35887752
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00850918 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.01015244 -0.06356851 3.21239080 -3.35887752
|
||
24 0.00171253 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.05341402 -0.14228447 3.26092296 -3.31189431
|
||
26 3.55691671 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.32014040 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.61585606 -1.69692077 0.00300129 -0.01584071
|
||
29 1.59070151 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.59330442 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.71585571 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.61585606 -1.69692077 0.00300129 -0.01584071
|
||
34 0.32066426 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.59601406 -3.81798579 0.02880499 -0.01211209
|
||
36 0.00000000 -0.50564283 1.27901081 53.92922240 54.58844773
|
||
37 0.00000000 0.09505225 -0.23227551 -26.20521172 -26.36663399
|
||
38 0.00000000 0.29697376 -0.93147030 -31.64972840 -32.38216320
|
||
39 0.00000000 0.13501256 -0.23250762 -15.23789972 -15.22635426
|
||
40 -0.97120230 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.19546162 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.97390145 -1.12591743 -0.02197911 -0.00305989
|
||
43 6.36563843 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.28113166 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.41773032 6.93966833 0.07129494 0.02304091
|
||
46 -0.48395852 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.09740022 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.45180117 -0.62367647 -0.02705125 -0.00089067
|
||
49 0.00000000 0.01984210 -0.03939963 3.51299892 3.51440265
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01008615 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.01984210 -0.03939963 3.51299892 3.51440265
|
||
53 -0.00202991 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.06742389 -0.12707215 3.48162813 3.54561072
|
||
55 0.00000000 -0.01015181 0.06356843 3.21239152 3.35887683
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00850921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.01015181 0.06356843 3.21239152 3.35887683
|
||
59 0.00171254 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.05341269 0.14228477 3.26092367 3.31189361
|
||
61 -3.55690429 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.32013929 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.61587115 -1.69690637 -0.00300129 -0.01584071
|
||
64 -1.59069596 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.59329888 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.71585321 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.61587115 -1.69690637 -0.00300129 -0.01584071
|
||
69 -0.32066314 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.59604800 -3.81795375 -0.02880498 -0.01211208
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51617738
|
||
2 -0.48419199
|
||
3 0.24089955
|
||
4 0.25996831
|
||
5 0.39413601
|
||
6 0.45401036
|
||
7 0.45401036
|
||
8 0.50314069
|
||
9 0.50314069
|
||
10 0.65499503
|
||
11 1.08400931
|
||
12 1.16221371
|
||
13 1.79587230
|
||
14 1.79587230
|
||
15 1.79669491
|
||
16 1.85386970
|
||
17 1.85386970
|
||
18 1.88177957
|
||
19 2.06328864
|
||
20 2.06328864
|
||
21 2.06795929
|
||
22 2.06795929
|
||
23 2.06837930
|
||
24 2.06895653
|
||
25 2.06895653
|
||
26 2.08053061
|
||
27 2.08053061
|
||
28 2.25910022
|
||
29 3.03418349
|
||
30 3.09949449
|
||
31 4.41025330
|
||
32 4.41025330
|
||
33 4.45732804
|
||
34 4.45732804
|
||
35 4.48189628
|
||
36 4.53834882
|
||
37 6.05565265
|
||
38 6.05565265
|
||
39 6.05566021
|
||
40 6.05566021
|
||
41 6.05572422
|
||
42 6.05572422
|
||
43 6.05574231
|
||
44 6.05574231
|
||
45 6.05574243
|
||
46 6.05574243
|
||
47 6.05582842
|
||
48 6.05582842
|
||
49 6.05836474
|
||
50 6.06252585
|
||
51 8.10856253
|
||
52 8.11752498
|
||
53 8.11752498
|
||
54 8.12160542
|
||
55 8.12160542
|
||
56 8.12217988
|
||
57 8.12217988
|
||
58 8.12729311
|
||
59 8.12729311
|
||
60 8.17908723
|
||
61 9.62484037
|
||
62 9.66767359
|
||
63 9.69194632
|
||
64 9.69194632
|
||
65 9.71316861
|
||
66 9.71316861
|
||
67 9.73799561
|
||
68 9.74634607
|
||
69 22.33429994
|
||
70 22.61970411
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02622043
|
||
2 0.07722646
|
||
3 0.35840303
|
||
4 0.36190476
|
||
5 0.46468899
|
||
6 0.51953377
|
||
7 0.51953377
|
||
8 0.57072788
|
||
9 0.57072788
|
||
10 0.72290887
|
||
11 1.18103155
|
||
12 1.25769945
|
||
13 1.86610937
|
||
14 1.86610937
|
||
15 1.86771036
|
||
16 1.92166850
|
||
17 1.92166850
|
||
18 1.94060557
|
||
19 2.10856075
|
||
20 2.10856075
|
||
21 2.11290463
|
||
22 2.11290463
|
||
23 2.11387603
|
||
24 2.11387603
|
||
25 2.11587419
|
||
26 2.12558494
|
||
27 2.12558494
|
||
28 2.30786844
|
||
29 3.11131349
|
||
30 3.17380629
|
||
31 4.45907915
|
||
32 4.45907915
|
||
33 4.50528717
|
||
34 4.50528717
|
||
35 4.52995234
|
||
36 4.58464077
|
||
37 6.08747997
|
||
38 6.08747997
|
||
39 6.08748326
|
||
40 6.08748326
|
||
41 6.08756381
|
||
42 6.08756381
|
||
43 6.08757259
|
||
44 6.08757259
|
||
45 6.08757270
|
||
46 6.08757270
|
||
47 6.08764051
|
||
48 6.08764051
|
||
49 6.09021220
|
||
50 6.09429014
|
||
51 8.15309519
|
||
52 8.16192769
|
||
53 8.16192769
|
||
54 8.16595485
|
||
55 8.16595485
|
||
56 8.16652092
|
||
57 8.16652092
|
||
58 8.17158248
|
||
59 8.17158248
|
||
60 8.22304511
|
||
61 9.68715100
|
||
62 9.72930813
|
||
63 9.73530789
|
||
64 9.73530789
|
||
65 9.75628548
|
||
66 9.75628548
|
||
67 9.78096202
|
||
68 9.78927715
|
||
69 22.34639465
|
||
70 22.63190139
|
||
|
||
Total CPU time for UHF = 1.290 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.998 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 | 0.743840 | 20.240928 |
|
||
| 2 | 0.751926 | 20.460961 |
|
||
| 3 | 0.797234 | 21.693854 |
|
||
| 4 | 0.804649 | 21.895609 |
|
||
| 5 | 0.902923 | 24.569794 |
|
||
| 6 | 0.944549 | 25.702484 |
|
||
| 7 | 0.957486 | 26.054517 |
|
||
| 8 | 0.957486 | 26.054517 |
|
||
| 9 | 0.977919 | 26.610529 |
|
||
| 10 | 0.977919 | 26.610529 |
|
||
| 11 | 1.048753 | 28.538013 |
|
||
| 12 | 1.048753 | 28.538013 |
|
||
| 13 | 1.058439 | 28.801585 |
|
||
| 14 | 1.058439 | 28.801585 |
|
||
| 15 | 1.179382 | 32.092625 |
|
||
| 16 | 1.203198 | 32.740684 |
|
||
| 17 | 1.596850 | 43.452514 |
|
||
| 18 | 1.616739 | 43.993712 |
|
||
| 19 | 1.708020 | 46.477582 |
|
||
| 20 | 1.727918 | 47.019035 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.045902 0.713494| 0.046100 -0.754883| 0.963892 0.982521| -14.001467 -0.028194|
|
||
| 2| -13.175535 2.101439| 0.010338 -0.831455| 0.964233 0.980519| -13.165567 1.286182|
|
||
| 3| 6.555211 9.752643| -0.171545 -0.974049| 0.993481 0.970108| 6.384783 8.807710|
|
||
| 4| 7.074098 9.847930| -0.135801 -0.962837| 0.994903 0.970185| 6.938989 8.913801|
|
||
| 5| 10.724987 12.644831| -0.294505 -0.615223| 0.990028 0.977489| 10.433419 12.043458|
|
||
| 6| 12.354251 14.137234| -0.284621 -0.558855| 0.990711 0.979543| 12.072274 13.589812|
|
||
| 7| 12.354251 14.137234| -0.284621 -0.558855| 0.990711 0.979543| 12.072274 13.589812|
|
||
| 8| 13.691155 15.530297| -0.315620 -0.612968| 0.989729 0.976374| 13.378778 14.931810|
|
||
| 9| 13.691155 15.530297| -0.315620 -0.612968| 0.989729 0.976374| 13.378778 14.931810|
|
||
| 10| 17.823323 19.671352| -0.422633 -0.792680| 0.985244 0.952059| 17.406926 18.916674|
|
||
| 11| 29.497396 32.137505| 0.132865 2.356655| 0.420628 0.122392| 29.553283 32.425942|
|
||
| 12| 31.625446 34.223745| -0.638836 -0.968490| 0.833380 0.381306| 31.093053 33.854454|
|
||
| 13| 48.868175 50.779422| -0.794358 -0.974781| 0.941728 0.926550| 48.120105 49.876239|
|
||
| 14| 48.868175 50.779422| -0.794358 -0.974781| 0.941728 0.926550| 48.120105 49.876239|
|
||
| 15| 48.890559 50.822988| -0.791559 -0.899819| 0.879393 0.858605| 48.194467 50.050399|
|
||
| 16| 50.446364 52.291263| -0.910701 -1.113195| 0.941315 0.926231| 49.589107 51.260187|
|
||
| 17| 50.446364 52.291263| -0.910701 -1.113195| 0.941315 0.926231| 49.589107 51.260187|
|
||
| 18| 51.205830 52.806567| -0.502566 -0.575510| 0.670602 0.690801| 50.868808 52.409004|
|
||
| 19| 56.144944 57.376861| -0.590204 -0.646616| 0.814086 0.916787| 55.664467 56.784052|
|
||
| 20| 56.144944 57.376861| -0.590204 -0.646616| 0.814086 0.916787| 55.664467 56.784052|
|
||
| 21| 56.272038 57.495063| -0.569630 -0.669921| 0.955192 0.950393| 55.727932 56.858375|
|
||
| 22| 56.272038 57.495063| -0.569630 -0.669921| 0.955192 0.950393| 55.727932 56.858375|
|
||
| 23| 56.283468 57.521497| -0.566293 -0.664309| 0.782630 0.949817| 55.840270 56.890525|
|
||
| 24| 56.299175 57.521497| -0.564517 -0.664309| 0.954679 0.949817| 55.760242 56.890525|
|
||
| 25| 56.299175 57.575869| -0.564517 -0.805942| 0.954679 0.594198| 55.760242 57.096980|
|
||
| 26| 56.614122 57.840112| -0.524598 -0.610285| 0.927507 0.873089| 56.127553 57.307279|
|
||
| 27| 56.614122 57.840112| -0.524598 -0.610285| 0.927507 0.873089| 56.127553 57.307279|
|
||
| 28| 61.473248 62.800299| -1.081307 -1.320136| 0.810353 0.736634| 60.597008 61.827842|
|
||
| 29| 82.564338 84.663152| 0.578232 0.189845| 0.427501 0.400600| 82.811533 84.739204|
|
||
| 30| 84.341541 86.363668| 0.290030 0.019364| 0.600785 0.613812| 84.515786 86.375554|
|
||
| 31| 120.009105 121.337724| -0.681055 -0.714756| 0.688286 0.881206| 119.540344 120.707877|
|
||
| 32| 120.009105 121.337724| -0.681055 -0.714756| 0.688286 0.881206| 119.540344 120.707877|
|
||
| 33| 121.290074 122.595108| -0.735875 -0.782553| 0.801179 0.811375| 120.700507 121.960164|
|
||
| 34| 121.290074 122.595108| -0.735875 -0.782553| 0.801179 0.811375| 120.700507 121.960164|
|
||
| 35| 121.958610 123.266282| -0.491917 -0.560335| 0.796559 0.799667| 121.566768 122.818201|
|
||
| 36| 123.494762 124.754430| -0.638261 -0.684749| 0.918491 0.901956| 122.908525 124.136816|
|
||
| 37| 164.782702 165.648767| -0.768089 -0.806662| 0.959828 0.957682| 164.045468 164.876242|
|
||
| 38| 164.782702 165.648767| -0.768089 -0.806662| 0.959828 0.957682| 164.045468 164.876242|
|
||
| 39| 164.782908 165.648857| -0.768233 -0.806793| 0.959829 0.957684| 164.045535 164.876204|
|
||
| 40| 164.782908 165.648857| -0.768233 -0.806793| 0.959829 0.957684| 164.045535 164.876204|
|
||
| 41| 164.784649 165.651049| -0.762360 -0.801391| 0.949544 0.954392| 164.060755 164.886207|
|
||
| 42| 164.784649 165.651049| -0.762360 -0.801391| 0.949544 0.954392| 164.060755 164.886207|
|
||
| 43| 164.785142 165.651288| -0.769456 -0.808165| 0.960024 0.957884| 164.046446 164.877160|
|
||
| 44| 164.785142 165.651288| -0.769456 -0.808165| 0.960024 0.957884| 164.046446 164.877160|
|
||
| 45| 164.785145 165.651291| -0.769454 -0.808162| 0.960023 0.957884| 164.046451 164.877165|
|
||
| 46| 164.785145 165.651291| -0.769454 -0.808162| 0.960023 0.957884| 164.046451 164.877165|
|
||
| 47| 164.787485 165.653136| -0.762923 -0.801195| 0.958877 0.955921| 164.055935 164.887257|
|
||
| 48| 164.787485 165.653136| -0.762923 -0.801195| 0.958877 0.955921| 164.055935 164.887257|
|
||
| 49| 164.856502 165.723115| -0.757277 -0.794106| 0.957360 0.955632| 164.131515 164.964242|
|
||
| 50| 164.969731 165.834081| -0.769806 -0.803771| 0.945505 0.952386| 164.241876 165.068582|
|
||
| 51| 220.645225 221.857021| -2.068463 -2.175055| 0.843236 0.839905| 218.901022 220.030180|
|
||
| 52| 220.889106 222.097365| -2.169440 -2.263947| 0.860073 0.851104| 219.023228 220.170512|
|
||
| 53| 220.889106 222.097365| -2.169440 -2.263947| 0.860073 0.851104| 219.023228 220.170512|
|
||
| 54| 221.000140 222.206950| -2.224034 -2.319349| 0.866852 0.860047| 219.072231 220.212202|
|
||
| 55| 221.000140 222.206950| -2.224034 -2.319349| 0.866852 0.860047| 219.072231 220.212202|
|
||
| 56| 221.015772 222.222353| -2.226059 -2.321455| 0.866583 0.859760| 219.086708 220.226459|
|
||
| 57| 221.015772 222.222353| -2.226059 -2.321455| 0.866583 0.859760| 219.086708 220.226459|
|
||
| 58| 221.154910 222.360085| -2.200132 -2.294825| 0.864641 0.856683| 219.252587 220.394149|
|
||
| 59| 221.154910 222.360085| -2.200132 -2.294825| 0.864641 0.856683| 219.252587 220.394149|
|
||
| 60| 222.564300 223.760455| -2.305750 -2.445885| 0.792234 0.745005| 220.737606 221.938259|
|
||
| 61| 261.905247 263.600805| -2.319119 -2.709859| 0.330149 0.722158| 261.139592 261.643858|
|
||
| 62| 263.070798 264.747959| -2.832776 -3.012497| 0.839946 0.779768| 260.691419 262.398911|
|
||
| 63| 263.731293 264.911221| -1.687639 -1.750677| 0.921639 0.916273| 262.175899 263.307123|
|
||
| 64| 263.731293 264.911221| -1.687639 -1.750677| 0.921639 0.916273| 262.175899 263.307123|
|
||
| 65| 264.308781 265.482050| -1.741340 -1.813479| 0.884243 0.841094| 262.769013 263.956744|
|
||
| 66| 264.308781 265.482050| -1.741340 -1.813479| 0.884243 0.841094| 262.769013 263.956744|
|
||
| 67| 264.984358 266.153533| -1.703444 -1.777586| 0.858046 0.870967| 263.522724 264.605314|
|
||
| 68| 265.211585 266.379799| -1.698479 -1.785394| 0.882790 0.852853| 263.712185 264.857121|
|
||
| 69| 607.747257 608.076371| -0.881790 -0.885063| 0.971137 0.970917| 606.890918 607.217049|
|
||
| 70| 615.513500 615.845405| -1.209192 -1.215526| 0.944606 0.943974| 614.371290 614.697981|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.028194 eV
|
||
UG0W0 HOMO-LUMO gap : -0.028194 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027355 au
|
||
RPA@UG0W0 correlation energy: -0.028407 au
|
||
GM@UG0W0 total energy : -1.053328 au
|
||
GM@UG0W0 correlation energy: -0.054380 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.021327 | 0.580327 |
|
||
| 2 | 0.024115 | 0.656211 |
|
||
| 3 | 0.334582 | 9.104444 |
|
||
| 4 | 0.337994 | 9.197285 |
|
||
| 5 | 0.457689 | 12.454350 |
|
||
| 6 | 0.459897 | 12.514427 |
|
||
| 7 | 0.580329 | 15.791553 |
|
||
| 8 | 0.592917 | 16.134099 |
|
||
| 9 | 0.592917 | 16.134099 |
|
||
| 10 | 0.598210 | 16.278124 |
|
||
| 11 | 0.598210 | 16.278124 |
|
||
| 12 | 0.599909 | 16.324342 |
|
||
| 13 | 0.662293 | 18.021903 |
|
||
| 14 | 0.663326 | 18.050028 |
|
||
| 15 | 0.845376 | 23.003854 |
|
||
| 16 | 0.845376 | 23.003854 |
|
||
| 17 | 0.851637 | 23.174215 |
|
||
| 18 | 0.851637 | 23.174215 |
|
||
| 19 | 0.910200 | 24.767790 |
|
||
| 20 | 0.934196 | 25.420772 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.580327 eV f = 0.0000 <S**2> = 0.0039
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.570664
|
||
1A -> 4B = -0.261855
|
||
2A -> 1B = -0.716863
|
||
2A -> 3B = 0.287315
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.656211 eV f = 0.0000 <S**2> = 1.9967
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.653011
|
||
1A -> 3B = -0.271992
|
||
2A -> 2B = -0.640392
|
||
2A -> 4B = 0.283437
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.104444 eV f = 0.0000 <S**2> = 0.2156
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.721908
|
||
1A -> 5B = -0.154763
|
||
2A -> 2B = -0.665569
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.197285 eV f = 0.0000 <S**2> = 0.2394
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.692461
|
||
1A -> 4B = 0.157213
|
||
2A -> 1B = -0.673372
|
||
2A -> 3B = -0.123313
|
||
2A -> 5B = -0.157176
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.454350 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.214303
|
||
1A -> 3B = 0.598465
|
||
2A -> 2B = -0.345945
|
||
2A -> 4B = -0.672604
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.514427 eV f = 0.0000 <S**2> = 0.9679
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.400723
|
||
1A -> 4B = 0.554504
|
||
2A -> 1B = -0.169812
|
||
2A -> 3B = -0.691073
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.791553 eV f = 0.0000 <S**2> = 0.9181
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.158928
|
||
1A -> 4B = 0.178075
|
||
1A -> 10B = 0.329812
|
||
2A -> 3B = 0.188177
|
||
2A -> 5B = 0.890163
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.134099 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.325218
|
||
1A -> 9B = 0.491929
|
||
2A -> 6B = -0.458925
|
||
2A -> 7B = 0.660584
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.134099 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.491929
|
||
1A -> 9B = -0.325218
|
||
2A -> 6B = -0.660584
|
||
2A -> 7B = -0.458925
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.278124 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.524499
|
||
1A -> 7B = -0.503772
|
||
2A -> 8B = -0.502933
|
||
2A -> 9B = -0.461265
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.278124 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.503772
|
||
1A -> 7B = 0.524499
|
||
2A -> 8B = -0.461265
|
||
2A -> 9B = 0.502933
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.324342 eV f = 0.0000 <S**2> = 0.9106
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.249599
|
||
1A -> 5B = -0.857408
|
||
2A -> 2B = 0.150019
|
||
2A -> 4B = -0.179950
|
||
2A -> 10B = -0.374891
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.021903 eV f = 0.0000 <S**2> = 0.8952
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.701207
|
||
1A -> 5B = 0.292331
|
||
2A -> 4B = -0.640686
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.050028 eV f = 0.0000 <S**2> = 0.8902
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.741905
|
||
2A -> 3B = -0.613806
|
||
2A -> 5B = 0.249363
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.003854 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.678614
|
||
2A -> 9B = -0.724024
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.003854 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.678614
|
||
2A -> 8B = 0.724024
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.174215 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.596859
|
||
1A -> 9B = -0.540744
|
||
2A -> 6B = 0.429662
|
||
2A -> 7B = 0.407673
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.174215 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.540744
|
||
1A -> 9B = 0.596859
|
||
2A -> 6B = 0.407673
|
||
2A -> 7B = -0.429662
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.767790 eV f = 0.0000 <S**2> = 0.9943
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.383121
|
||
2A -> 10B = -0.917149
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 25.420772 eV f = 0.0000 <S**2> = 0.9944
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.936543
|
||
2A -> 5B = -0.330318
|
||
|
||
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 = -0.9989480071
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.536 seconds
|
||
|
||
Total CPU time for QuAcK = 17.889 seconds
|
||
|