2690 lines
196 KiB
Plaintext
2690 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
|
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.564014 seconds
|
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 3.3070207196
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------------------
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Nuclear repulsion energy = 0.3023869775
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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||
Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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||
Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
0.2581000000 0.4973680000
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||
0.0898900000 0.2961330000
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s-type shell with K = 1
|
||
Exponents Contraction
|
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0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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------------------
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Number of basis functions 70
|
||
------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.249 seconds
|
||
|
||
|
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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 | -0.9633340226 | -0.6710198682 | 1.000000 |
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||
| 2 | -0.9780474579 | -0.6555556530 | 0.024686 |
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||
| 3 | -0.9797968738 | -0.6494769681 | 0.008943 |
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||
| 4 | -0.9800288041 | -0.6472088140 | 0.003334 |
|
||
| 5 | -0.9800632333 | -0.6463695415 | 0.001284 |
|
||
| 6 | -0.9800689250 | -0.6460585394 | 0.000511 |
|
||
| 7 | -0.9800699549 | -0.6459428866 | 0.000210 |
|
||
| 8 | -0.9800701541 | -0.6458997171 | 0.000089 |
|
||
| 9 | -0.9800701944 | -0.6458835467 | 0.000039 |
|
||
| 10 | -0.9800702027 | -0.6458774704 | 0.000017 |
|
||
| 11 | -0.9800702045 | -0.6458751806 | 0.000008 |
|
||
| 12 | -0.9800702049 | -0.6458743156 | 0.000004 |
|
||
| 13 | -0.9800702049 | -0.6458739880 | 0.000002 |
|
||
| 14 | -0.9800702050 | -0.6458738638 | 0.000001 |
|
||
| 15 | -0.9800702050 | -0.6458738166 | 0.000000 |
|
||
| 16 | -0.9800702050 | -0.6458737986 | 0.000000 |
|
||
| 17 | -0.9800702050 | -0.6458737917 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.5591585624 au
|
||
One-electron a energy: -1.5591585624 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0694363856 au
|
||
Kinetic a energy: 1.0694363856 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.6285949480 au
|
||
Potential a energy: -2.6285949480 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2767013799 au
|
||
Two-electron aa energy: 0.2767013799 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9225751716 au
|
||
Hartree aa energy: 0.9225751716 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6458737917 au
|
||
Exchange a energy: -0.6458737917 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2824571825 au
|
||
Nuclear repulsion: 0.3023869775 au
|
||
UHF energy: -0.9800702050 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -11.481494 eV
|
||
UHF LUMO a energy: 6.277669 eV
|
||
UHF HOMOa-LUMOa gap: 17.759163 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.220195 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 0.69719710 -0.76459557 0.09152252 -0.01326973 0.00000000
|
||
2 -0.00446013 0.00067586 0.17548157 -0.19061093 0.00000000
|
||
3 -0.01696382 -0.01528251 -1.82612376 1.86178471 0.00000000
|
||
4 -0.06128643 -0.08915482 1.21471800 -2.13054162 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.46913519
|
||
7 -0.00354244 0.00033505 -0.06836544 -0.07742129 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438280
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787345
|
||
10 0.01821465 0.00573411 0.24440493 0.28774706 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.14076047
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.93396986
|
||
13 0.00237681 0.00995323 -0.12915219 -0.11851224 0.00000000
|
||
14 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00010606
|
||
17 0.00050431 -0.00054212 0.01698358 -0.01479114 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00070372
|
||
19 0.00053468 -0.00038037 0.01484412 -0.01681341 0.00000000
|
||
20 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00037268
|
||
23 0.00015922 -0.00114991 0.18887026 -0.19318087 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247276
|
||
25 0.00314325 0.00032978 0.21004698 -0.18253797 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30625064
|
||
28 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.04615565
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.04561006
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68479724
|
||
33 -0.00292505 -0.00046207 -0.04328520 -0.05267093 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30263059
|
||
35 -0.00572947 -0.00063915 -0.09566947 -0.11299830 0.00000000
|
||
36 0.69719640 0.76459593 0.09152218 0.01326984 0.00000000
|
||
37 -0.00446016 -0.00067586 0.17548110 0.19061141 0.00000000
|
||
38 -0.01696394 0.01528213 -1.82611915 -1.86178955 0.00000000
|
||
39 -0.06128605 0.08915526 1.21471258 2.13054476 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.07070431
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.46913523
|
||
42 0.00354245 0.00033514 0.06836561 -0.07742116 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.25438281
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.68787356
|
||
45 -0.01821467 0.00573381 -0.24440559 0.28774658 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.14076049
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.93396995
|
||
48 -0.00237671 0.00995351 0.12915243 -0.11851198 0.00000000
|
||
49 0.00050431 0.00054212 0.01698354 0.01479118 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010606
|
||
52 0.00050431 0.00054212 0.01698354 0.01479118 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070372
|
||
54 0.00053468 0.00038038 0.01484408 0.01681345 0.00000000
|
||
55 0.00015923 0.00114995 0.18886979 0.19318138 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00037268
|
||
58 0.00015923 0.00114995 0.18886979 0.19318138 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00247276
|
||
60 0.00314325 -0.00032974 0.21004653 0.18253853 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.10320717
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30625066
|
||
63 0.00292505 -0.00046202 0.04328532 -0.05267085 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.04615565
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04561007
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68479729
|
||
68 0.00292505 -0.00046202 0.04328532 -0.05267085 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30263061
|
||
70 0.00572948 -0.00063902 0.09566972 -0.11299812 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.01690075 0.00000000 0.00000000 0.46379841
|
||
2 0.00000000 0.04910883 0.00000000 0.00000000 0.01643449
|
||
3 0.00000000 -0.64200717 0.00000000 0.00000000 -0.38365605
|
||
4 0.00000000 0.30278736 0.00000000 0.00000000 1.00551923
|
||
5 0.46913519 0.00000000 0.51186141 -0.19858656 0.00000000
|
||
6 -0.07070431 0.00000000 -0.19858656 -0.51186141 0.00000000
|
||
7 0.00000000 0.43929094 0.00000000 0.00000000 0.72130765
|
||
8 -1.68787345 0.00000000 -1.85287684 0.71885952 0.00000000
|
||
9 0.25438280 0.00000000 0.71885952 1.85287684 0.00000000
|
||
10 0.00000000 -1.57899434 0.00000000 0.00000000 -2.64442321
|
||
11 0.93396986 0.00000000 1.12740373 -0.43739815 0.00000000
|
||
12 -0.14076047 0.00000000 -0.43739815 -1.12740373 0.00000000
|
||
13 0.00000000 0.92185406 0.00000000 0.00000000 2.02629896
|
||
14 0.00000000 0.00394637 0.00000000 0.00000000 0.01032534
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00070372 0.00000000 0.00076438 -0.00029656 0.00000000
|
||
17 0.00000000 0.00394637 0.00000000 0.00000000 0.01032534
|
||
18 -0.00010606 0.00000000 -0.00029656 -0.00076438 0.00000000
|
||
19 0.00000000 0.00625807 0.00000000 0.00000000 0.00620347
|
||
20 0.00000000 0.06747345 0.00000000 0.00000000 0.05220699
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00247276 0.00000000 -0.00513430 0.00199195 0.00000000
|
||
23 0.00000000 0.06747345 0.00000000 0.00000000 0.05220699
|
||
24 0.00037268 0.00000000 0.00199195 0.00513430 0.00000000
|
||
25 0.00000000 0.02614354 0.00000000 0.00000000 0.10147677
|
||
26 0.68479724 0.00000000 0.74034414 -0.28723087 0.00000000
|
||
27 -0.04615565 0.00000000 -0.12845355 -0.33109196 0.00000000
|
||
28 0.00000000 0.28096790 0.00000000 0.00000000 0.46088013
|
||
29 0.30625064 0.00000000 0.33109196 -0.12845355 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.30263059 0.00000000 0.33496795 -0.12995732 0.00000000
|
||
32 -0.10320717 0.00000000 -0.28723087 -0.74034414 0.00000000
|
||
33 0.00000000 0.28096790 0.00000000 0.00000000 0.46088013
|
||
34 -0.04561006 0.00000000 -0.12995732 -0.33496795 0.00000000
|
||
35 0.00000000 0.63193360 0.00000000 0.00000000 1.04185563
|
||
36 0.00000000 -0.01690057 0.00000000 0.00000000 -0.46379811
|
||
37 0.00000000 0.04910878 0.00000000 0.00000000 -0.01643431
|
||
38 0.00000000 -0.64200687 0.00000000 0.00000000 0.38365508
|
||
39 0.00000000 0.30278720 0.00000000 0.00000000 -1.00551910
|
||
40 0.46913523 0.00000000 -0.51186136 0.19858655 0.00000000
|
||
41 -0.07070431 0.00000000 0.19858655 0.51186136 0.00000000
|
||
42 0.00000000 -0.43929091 0.00000000 0.00000000 0.72130766
|
||
43 -1.68787356 0.00000000 1.85287667 -0.71885945 0.00000000
|
||
44 0.25438281 0.00000000 -0.71885945 -1.85287667 0.00000000
|
||
45 0.00000000 1.57899422 0.00000000 0.00000000 -2.64442324
|
||
46 0.93396995 0.00000000 -1.12740365 0.43739812 0.00000000
|
||
47 -0.14076049 0.00000000 0.43739812 1.12740365 0.00000000
|
||
48 0.00000000 -0.92185403 0.00000000 0.00000000 2.02629895
|
||
49 0.00000000 0.00394637 0.00000000 0.00000000 -0.01032533
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00070372 0.00000000 0.00076438 -0.00029656 0.00000000
|
||
52 0.00000000 0.00394637 0.00000000 0.00000000 -0.01032533
|
||
53 0.00010606 0.00000000 -0.00029656 -0.00076438 0.00000000
|
||
54 0.00000000 0.00625806 0.00000000 0.00000000 -0.00620347
|
||
55 0.00000000 0.06747341 0.00000000 0.00000000 -0.05220685
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00247276 0.00000000 -0.00513431 0.00199195 0.00000000
|
||
58 0.00000000 0.06747341 0.00000000 0.00000000 -0.05220685
|
||
59 -0.00037268 0.00000000 0.00199195 0.00513431 0.00000000
|
||
60 0.00000000 0.02614351 0.00000000 0.00000000 -0.10147662
|
||
61 0.68479729 0.00000000 -0.74034407 0.28723085 0.00000000
|
||
62 -0.04615565 0.00000000 0.12845354 0.33109193 0.00000000
|
||
63 0.00000000 -0.28096788 0.00000000 0.00000000 0.46088014
|
||
64 0.30625066 0.00000000 -0.33109193 0.12845354 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.30263061 0.00000000 -0.33496792 0.12995731 0.00000000
|
||
67 -0.10320717 0.00000000 0.28723085 0.74034407 0.00000000
|
||
68 0.00000000 -0.28096788 0.00000000 0.00000000 0.46088014
|
||
69 -0.04561007 0.00000000 0.12995731 0.33496792 0.00000000
|
||
70 0.00000000 -0.63193356 0.00000000 0.00000000 1.04185564
|
||
11 12 13 14 15
|
||
1 -2.05012166 -1.92036174 0.06915239 0.00000000 0.00000000
|
||
2 -0.93465272 -1.16824588 -0.02143945 0.00000000 0.00000000
|
||
3 4.70406332 5.50576478 0.12672589 0.00000000 0.00000000
|
||
4 -0.37955969 -0.65569988 -0.06816426 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.42060965 0.29567325
|
||
6 0.00000000 0.00000000 0.00000000 0.29567325 1.42060965
|
||
7 0.03515294 0.22131284 1.32676418 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.36337442 -1.11628576
|
||
9 0.00000000 0.00000000 0.00000000 -1.11628576 -5.36337442
|
||
10 -0.12802490 -0.85252491 -5.04340573 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.99799774 0.20771451
|
||
12 0.00000000 0.00000000 0.00000000 0.20771451 0.99799774
|
||
13 -0.06809495 0.86130094 1.04061738 0.00000000 0.00000000
|
||
14 -0.04438356 -0.03590078 -0.01746562 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.04890908 0.01017951
|
||
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||
70 0.00000000 -3.78951898 -2.61535933 0.21406937 -0.51561128
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.51547085 0.52775016 -0.03711959 0.13667241 0.00000000
|
||
2 -0.00012683 0.04303407 -0.25380422 -0.28402092 0.00000000
|
||
3 -0.44839940 -0.72798792 2.08468899 2.14282975 0.00000000
|
||
4 0.41225065 1.18882911 -1.15901459 -1.87099959 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.33465389
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.39823140
|
||
7 -0.00384213 0.03332768 0.08334251 -0.10384050 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.21595579
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.44696293
|
||
10 0.01855017 -0.12776833 -0.29998804 0.37870688 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.63035140
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.75010548
|
||
13 0.00440745 0.05531362 0.14860425 -0.18753508 0.00000000
|
||
14 0.00529927 0.00721880 -0.01828025 -0.01529656 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00055141
|
||
17 0.00529927 0.00721880 -0.01828025 -0.01529656 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00065616
|
||
19 0.00484989 0.00783304 -0.01556450 -0.01758113 0.00000000
|
||
20 0.04167508 0.07586270 -0.22115154 -0.22725797 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00263208
|
||
23 0.04167508 0.07586270 -0.22115154 -0.22725797 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00313212
|
||
25 0.04760661 0.07090617 -0.24862909 -0.21628172 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.48985472
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.26068852
|
||
28 -0.00285140 0.02308246 0.05292253 -0.06948932 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.21906969
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.21633221
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.58291726
|
||
33 -0.00285140 0.02308246 0.05292253 -0.06948932 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.25743098
|
||
35 -0.00578248 0.04955865 0.11650808 -0.14986115 0.00000000
|
||
36 0.51547100 -0.52775031 -0.03711957 -0.13667253 0.00000000
|
||
37 -0.00012684 -0.04303404 -0.25380430 0.28402068 0.00000000
|
||
38 -0.44839919 0.72798751 2.08469004 -2.14282833 0.00000000
|
||
39 0.41225030 -1.18882874 -1.15901590 1.87099904 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.33465380
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.39823129
|
||
42 0.00384213 0.03332778 -0.08334245 -0.10384056 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.21595546
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.44696254
|
||
45 -0.01855017 -0.12776870 0.29998780 0.37870711 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.63035125
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.75010531
|
||
48 -0.00440751 0.05531380 -0.14860421 -0.18753512 0.00000000
|
||
49 0.00529927 -0.00721880 -0.01828026 0.01529655 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055140
|
||
52 0.00529927 -0.00721880 -0.01828026 0.01529655 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00065616
|
||
54 0.00484988 -0.00783304 -0.01556451 0.01758112 0.00000000
|
||
55 0.04167506 -0.07586266 -0.22115166 0.22725782 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00263207
|
||
58 0.04167506 -0.07586266 -0.22115166 0.22725782 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00313211
|
||
60 0.04760660 -0.07090611 -0.24862919 0.21628155 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.48985459
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.26068846
|
||
63 0.00285140 0.02308253 -0.05292249 -0.06948936 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.21906963
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.21633215
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.58291711
|
||
68 0.00285140 0.02308253 -0.05292249 -0.06948936 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.25743091
|
||
70 0.00578248 0.04955880 -0.11650800 -0.14986124 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.04180950 0.00000000 0.00000000 0.34746626
|
||
2 0.00000000 0.09399145 0.00000000 0.00000000 -0.09300722
|
||
3 0.00000000 -0.86535411 0.00000000 0.00000000 0.15160290
|
||
4 0.00000000 0.32487697 0.00000000 0.00000000 0.85625119
|
||
5 0.39823140 0.00000000 0.59205631 -0.08999395 0.00000000
|
||
6 -0.33465389 0.00000000 -0.08999395 -0.59205631 0.00000000
|
||
7 0.00000000 0.50099152 0.00000000 0.00000000 0.77842978
|
||
8 -1.44696293 0.00000000 -2.16314738 0.32880350 0.00000000
|
||
9 1.21595579 0.00000000 0.32880350 2.16314738 0.00000000
|
||
10 0.00000000 -1.82671683 0.00000000 0.00000000 -2.87558527
|
||
11 0.75010548 0.00000000 1.24157569 -0.18872243 0.00000000
|
||
12 -0.63035140 0.00000000 -0.18872243 -1.24157569 0.00000000
|
||
13 0.00000000 0.97745545 0.00000000 0.00000000 2.14221619
|
||
14 0.00000000 0.00537594 0.00000000 0.00000000 0.00781910
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00065616 0.00000000 0.00069101 -0.00010503 0.00000000
|
||
17 0.00000000 0.00537594 0.00000000 0.00000000 0.00781910
|
||
18 -0.00055141 0.00000000 -0.00010503 -0.00069101 0.00000000
|
||
19 0.00000000 0.00782603 0.00000000 0.00000000 0.00241406
|
||
20 0.00000000 0.09579212 0.00000000 0.00000000 -0.01419077
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00313212 0.00000000 -0.00301474 0.00045825 0.00000000
|
||
23 0.00000000 0.09579212 0.00000000 0.00000000 -0.01419077
|
||
24 0.00263208 0.00000000 0.00045825 0.00301474 0.00000000
|
||
25 0.00000000 0.04937233 0.00000000 0.00000000 0.05266017
|
||
26 0.58291726 0.00000000 0.85847078 -0.13048958 0.00000000
|
||
27 -0.21906969 0.00000000 -0.05835671 -0.38391980 0.00000000
|
||
28 0.00000000 0.32186944 0.00000000 0.00000000 0.49753043
|
||
29 0.26068852 0.00000000 0.38391980 -0.05835671 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.25743098 0.00000000 0.38844118 -0.05904397 0.00000000
|
||
32 -0.48985472 0.00000000 -0.13048958 -0.85847078 0.00000000
|
||
33 0.00000000 0.32186944 0.00000000 0.00000000 0.49753043
|
||
34 -0.21633221 0.00000000 -0.05904397 -0.38844118 0.00000000
|
||
35 0.00000000 0.72385158 0.00000000 0.00000000 1.12694890
|
||
36 0.00000000 0.04180929 0.00000000 0.00000000 -0.34746622
|
||
37 0.00000000 0.09399145 0.00000000 0.00000000 0.09300717
|
||
38 0.00000000 -0.86535409 0.00000000 0.00000000 -0.15160260
|
||
39 0.00000000 0.32487677 0.00000000 0.00000000 -0.85625132
|
||
40 0.39823129 0.00000000 -0.59205635 0.08999396 0.00000000
|
||
41 -0.33465380 0.00000000 0.08999396 0.59205635 0.00000000
|
||
42 0.00000000 -0.50099132 0.00000000 0.00000000 0.77842984
|
||
43 -1.44696254 0.00000000 2.16314750 -0.32880351 0.00000000
|
||
44 1.21595546 0.00000000 -0.32880351 -2.16314750 0.00000000
|
||
45 0.00000000 1.82671610 0.00000000 0.00000000 -2.87558544
|
||
46 0.75010531 0.00000000 -1.24157580 0.18872245 0.00000000
|
||
47 -0.63035125 0.00000000 0.18872245 1.24157580 0.00000000
|
||
48 0.00000000 -0.97745498 0.00000000 0.00000000 2.14221634
|
||
49 0.00000000 0.00537594 0.00000000 0.00000000 -0.00781911
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00065616 0.00000000 0.00069100 -0.00010503 0.00000000
|
||
52 0.00000000 0.00537594 0.00000000 0.00000000 -0.00781911
|
||
53 0.00055140 0.00000000 -0.00010503 -0.00069100 0.00000000
|
||
54 0.00000000 0.00782603 0.00000000 0.00000000 -0.00241406
|
||
55 0.00000000 0.09579211 0.00000000 0.00000000 0.01419075
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00313211 0.00000000 -0.00301471 0.00045824 0.00000000
|
||
58 0.00000000 0.09579211 0.00000000 0.00000000 0.01419075
|
||
59 -0.00263207 0.00000000 0.00045824 0.00301471 0.00000000
|
||
60 0.00000000 0.04937234 0.00000000 0.00000000 -0.05266022
|
||
61 0.58291711 0.00000000 -0.85847084 0.13048959 0.00000000
|
||
62 -0.21906963 0.00000000 0.05835672 0.38391983 0.00000000
|
||
63 0.00000000 -0.32186931 0.00000000 0.00000000 0.49753047
|
||
64 0.26068846 0.00000000 -0.38391983 0.05835672 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.25743091 0.00000000 -0.38844121 0.05904398 0.00000000
|
||
67 -0.48985459 0.00000000 0.13048959 0.85847084 0.00000000
|
||
68 0.00000000 -0.32186931 0.00000000 0.00000000 0.49753047
|
||
69 -0.21633215 0.00000000 0.05904398 0.38844121 0.00000000
|
||
70 0.00000000 -0.72385130 0.00000000 0.00000000 1.12694897
|
||
11 12 13 14 15
|
||
1 -2.10466840 -2.01989940 -0.17289123 0.00000000 0.00000000
|
||
2 -0.91712544 -1.15587830 -0.01836735 0.00000000 0.00000000
|
||
3 4.64491620 5.47591426 0.07879569 0.00000000 0.00000000
|
||
4 -0.30006430 -0.61219082 0.06340350 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.33137869 0.38351166
|
||
6 0.00000000 0.00000000 0.00000000 0.38351166 1.33137869
|
||
7 0.09926856 0.16885566 -1.32795080 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.99846428 -1.43983777
|
||
9 0.00000000 0.00000000 0.00000000 -1.43983777 -4.99846428
|
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10 -0.36984024 -0.66034445 5.02846670 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.91281861 0.26294290
|
||
12 0.00000000 0.00000000 0.00000000 0.26294290 0.91281861
|
||
13 0.00018746 0.72333813 -1.00385040 0.00000000 0.00000000
|
||
14 -0.04720572 -0.03807774 0.01519677 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.05814689 0.01674956
|
||
17 -0.04720572 -0.03807774 0.01519677 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.01674956 0.05814689
|
||
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22 0.00000000 0.00000000 0.00000000 0.40236260 -0.11590297
|
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|
||
24 0.00000000 0.00000000 0.00000000 -0.11590297 -0.40236260
|
||
25 -0.80828869 -0.71508123 0.35032770 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.97744311 0.56961441
|
||
27 0.00000000 0.00000000 0.00000000 0.25473931 0.88433944
|
||
28 0.06478554 0.09923095 -0.86535038 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.88433944 0.25473931
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.85970281 0.24764258
|
||
32 0.00000000 0.00000000 0.00000000 0.56961441 1.97744311
|
||
33 0.06478554 0.09923095 -0.86535038 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.24764258 0.85970281
|
||
35 0.13057998 0.25151570 -1.93554758 0.00000000 0.00000000
|
||
36 -2.10467156 2.01989606 -0.17289138 0.00000000 0.00000000
|
||
37 -0.91712728 1.15587684 -0.01836738 0.00000000 0.00000000
|
||
38 4.64492489 -5.47590688 0.07879586 0.00000000 0.00000000
|
||
39 -0.30006532 0.61219038 0.06340348 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -1.33137958 0.38351191
|
||
41 0.00000000 0.00000000 0.00000000 0.38351191 1.33137958
|
||
42 -0.09926888 0.16885554 1.32795085 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.99846769 -1.43983875
|
||
44 0.00000000 0.00000000 0.00000000 -1.43983875 -4.99846769
|
||
45 0.36984152 -0.66034405 -5.02846692 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.91281936 0.26294312
|
||
47 0.00000000 0.00000000 0.00000000 0.26294312 0.91281936
|
||
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|
||
49 -0.04720578 0.03807766 0.01519677 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.05814689 -0.01674956
|
||
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|
||
53 0.00000000 0.00000000 0.00000000 -0.01674956 -0.05814689
|
||
54 -0.03523129 0.04817339 -0.02394184 0.00000000 0.00000000
|
||
55 -0.68363702 0.79792050 -0.09167760 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 -0.40236268 0.11590299
|
||
58 -0.68363702 0.79792050 -0.09167760 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.11590299 0.40236268
|
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60 -0.80828977 0.71507991 0.35032773 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -1.97744442 0.56961478
|
||
62 0.00000000 0.00000000 0.00000000 0.25473948 0.88434003
|
||
63 -0.06478574 0.09923087 0.86535041 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.88434003 0.25473948
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.85970339 0.24764274
|
||
67 0.00000000 0.00000000 0.00000000 0.56961478 1.97744442
|
||
68 -0.06478574 0.09923087 0.86535041 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.24764274 0.85970339
|
||
70 -0.13058046 0.25151555 1.93554764 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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 -0.55130985 0.64370019 1.33516768 0.94747668 0.00000000
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6 0.64370019 0.55130985 -0.94747668 1.33516768 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 2.09092051 -2.44132391 -5.06254983 -3.59254345 0.00000000
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9 -2.44132391 -2.09092051 3.59254345 -5.06254983 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.37162844 0.31828859 -0.73682149 1.03831605 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09365033
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021708
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16 0.05361783 -0.06260329 0.00556179 0.00394682 0.00000000
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||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09365033
|
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18 -0.06260329 -0.05361783 -0.00394682 0.00556179 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.65301727
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00151369
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22 -0.37193344 0.43426328 -0.03707471 -0.02630937 0.00000000
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23 0.00000000 0.00000000 0.00000000 0.00000000 -0.65301727
|
||
24 0.43426328 0.37193344 0.02630937 -0.03707471 0.00000000
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||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.81316175 0.94943410 1.96023826 1.39104628 0.00000000
|
||
27 0.42459984 0.36365699 -0.62209481 0.87664520 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00694657
|
||
29 -0.36365699 0.42459984 0.87664520 0.62209481 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001610
|
||
31 -0.36929203 0.43117921 0.88853640 0.63053318 0.00000000
|
||
32 0.94943410 0.81316175 -1.39104628 1.96023826 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00694657
|
||
34 0.43117921 0.36929203 -0.63053318 0.88853640 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.55130945 0.64369972 -1.33516717 -0.94747632 0.00000000
|
||
41 0.64369972 0.55130945 0.94747632 -1.33516717 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 2.09091902 -2.44132217 5.06254797 3.59254213 0.00000000
|
||
44 -2.44132217 -2.09091902 -3.59254213 5.06254797 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.31828828 0.37162808 -1.03831573 -0.73682126 0.00000000
|
||
47 0.37162808 0.31828828 0.73682126 -1.03831573 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.09365035
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021708
|
||
51 -0.05361783 0.06260328 0.00556173 0.00394678 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.09365035
|
||
53 0.06260328 0.05361783 -0.00394678 0.00556173 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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52 -0.75283374 -0.40313701 0.00000000 0.00000000 -0.56451205
|
||
53 0.00000000 0.00000000 0.65772342 -0.60427895 0.00000000
|
||
54 0.00000000 0.90702892 0.00000000 0.00000000 0.77390807
|
||
55 -0.37682916 0.29786080 0.00000000 0.00000000 0.77282147
|
||
56 -0.00865014 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.37360308 0.40664580 0.00000000
|
||
58 0.37682916 0.29786080 0.00000000 0.00000000 0.77282147
|
||
59 0.00000000 0.00000000 -0.40664580 0.37360308 0.00000000
|
||
60 0.00000000 -0.35513481 0.00000000 0.00000000 -0.63266134
|
||
61 0.00000000 0.00000000 -0.02130546 -0.02318979 0.00000000
|
||
62 0.00000000 0.00000000 0.01037079 -0.00952809 0.00000000
|
||
63 0.02128071 0.30226686 0.00000000 0.00000000 -0.31348143
|
||
64 0.00000000 0.00000000 -0.00952809 -0.01037079 0.00000000
|
||
65 0.00048850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.13313553 -0.14491049 0.00000000
|
||
67 0.00000000 0.00000000 0.02318979 -0.02130546 0.00000000
|
||
68 -0.02128071 0.30226686 0.00000000 0.00000000 -0.31348143
|
||
69 0.00000000 0.00000000 0.14491049 -0.13313553 0.00000000
|
||
70 0.00000000 0.70025292 0.00000000 0.00000000 0.03177822
|
||
61 62 63 64 65
|
||
1 -10.17392273 0.00000000 0.00000000 4.63702223 0.00000000
|
||
2 2.25557131 0.00000000 0.00000000 -0.99995259 0.00000000
|
||
3 6.70445271 0.00000000 0.00000000 -3.12382170 0.00000000
|
||
4 2.72655323 0.00000000 0.00000000 -1.01500006 0.00000000
|
||
5 0.00000000 0.00322539 0.91392392 0.00000000 0.81075526
|
||
6 0.00000000 0.91392392 -0.00322539 0.00000000 -0.67740066
|
||
7 -0.21846304 0.00000000 0.00000000 1.16642961 0.00000000
|
||
8 0.00000000 -0.02197797 -6.22751598 0.00000000 -5.15579749
|
||
9 0.00000000 -6.22751598 0.02197797 0.00000000 4.30776192
|
||
10 1.35459739 0.00000000 0.00000000 -6.75244430 0.00000000
|
||
11 0.00000000 0.00153694 0.43549543 0.00000000 0.41765070
|
||
12 0.00000000 0.43549543 -0.00153694 0.00000000 -0.34895470
|
||
13 -0.11167091 0.00000000 0.00000000 0.64517372 0.00000000
|
||
14 0.43871007 0.00000000 0.00000000 -0.16482048 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000796 -0.00225587 0.00000000 0.00265788
|
||
17 0.43871007 0.00000000 0.00000000 -0.16482048 0.00000000
|
||
18 0.00000000 -0.00225587 0.00000796 0.00000000 -0.00222070
|
||
19 0.37202849 0.00000000 0.00000000 -0.22983548 0.00000000
|
||
20 -0.68195915 0.00000000 0.00000000 0.30688426 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00001843 0.00522267 0.00000000 -0.00308320
|
||
23 -0.68195915 0.00000000 0.00000000 0.30688426 0.00000000
|
||
24 0.00000000 0.00522267 -0.00001843 0.00000000 0.00257607
|
||
25 -0.62438352 0.00000000 0.00000000 0.26358412 0.00000000
|
||
26 0.00000000 0.01233859 3.49617335 0.00000000 2.87704391
|
||
27 0.00000000 1.56353625 -0.00551799 0.00000000 -1.07502195
|
||
28 -0.36834489 0.00000000 0.00000000 1.65997003 0.00000000
|
||
29 0.00000000 0.00551799 1.56353625 0.00000000 1.28665315
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00563733 1.59735283 0.00000000 1.25509319
|
||
32 0.00000000 3.49617335 -0.01233859 0.00000000 -2.40382215
|
||
33 -0.36834489 0.00000000 0.00000000 1.65997003 0.00000000
|
||
34 0.00000000 1.59735283 -0.00563733 0.00000000 -1.04865303
|
||
35 -0.72055981 0.00000000 0.00000000 3.59917342 0.00000000
|
||
36 -10.17393355 0.00000000 0.00000000 -4.63700632 0.00000000
|
||
37 2.25557370 0.00000000 0.00000000 0.99994910 0.00000000
|
||
38 6.70445965 0.00000000 0.00000000 3.12381128 0.00000000
|
||
39 2.72655580 0.00000000 0.00000000 1.01499579 0.00000000
|
||
40 0.00000000 0.00322542 0.91392997 0.00000000 -0.81075132
|
||
41 0.00000000 0.91392997 -0.00322542 0.00000000 0.67739737
|
||
42 0.21846398 0.00000000 0.00000000 1.16642989 0.00000000
|
||
43 0.00000000 -0.02197811 -6.22755427 0.00000000 5.15577048
|
||
44 0.00000000 -6.22755427 0.02197811 0.00000000 -4.30773935
|
||
45 -1.35460405 0.00000000 0.00000000 -6.75244591 0.00000000
|
||
46 0.00000000 0.00153695 0.43549853 0.00000000 -0.41764881
|
||
47 0.00000000 0.43549853 -0.00153695 0.00000000 0.34895313
|
||
48 0.11167188 0.00000000 0.00000000 0.64517383 0.00000000
|
||
49 0.43871036 0.00000000 0.00000000 0.16481982 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000796 0.00225583 0.00000000 0.00265790
|
||
52 0.43871036 0.00000000 0.00000000 0.16481982 0.00000000
|
||
53 0.00000000 0.00225583 -0.00000796 0.00000000 -0.00222072
|
||
54 0.37202943 0.00000000 0.00000000 0.22983480 0.00000000
|
||
55 -0.68195966 0.00000000 0.00000000 -0.30688322 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00001843 -0.00522264 0.00000000 -0.00308323
|
||
58 -0.68195966 0.00000000 0.00000000 -0.30688322 0.00000000
|
||
59 0.00000000 -0.00522264 0.00001843 0.00000000 0.00257609
|
||
60 -0.62438470 0.00000000 0.00000000 -0.26358315 0.00000000
|
||
61 0.00000000 0.01233867 3.49619470 0.00000000 -2.87702874
|
||
62 0.00000000 1.56354580 -0.00551802 0.00000000 1.07501628
|
||
63 0.36834643 0.00000000 0.00000000 1.65997037 0.00000000
|
||
64 0.00000000 0.00551802 1.56354580 0.00000000 -1.28664637
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00563736 1.59736214 0.00000000 -1.25508626
|
||
67 0.00000000 3.49619470 -0.01233867 0.00000000 2.40380948
|
||
68 0.36834643 0.00000000 0.00000000 1.65997037 0.00000000
|
||
69 0.00000000 1.59736214 -0.00563736 0.00000000 1.04864724
|
||
70 0.72056366 0.00000000 0.00000000 3.59917439 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -1.52865250 7.83110180 54.71765562 55.57383681
|
||
2 0.00000000 0.21556618 -1.68982266 -26.51629160 -26.79545306
|
||
3 0.00000000 0.91384635 -4.95437364 -32.09922426 -33.13024353
|
||
4 0.00000000 0.42944569 -2.12225303 -15.48626940 -15.43732951
|
||
5 -0.67740066 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.81075526 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.05903732 -1.22199448 -0.05072282 -0.41060316
|
||
8 4.30776192 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 5.15579749 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.67812923 5.39667117 0.28803824 1.38391928
|
||
11 -0.34895470 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.41765070 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.50846937 -0.22517481 0.01376773 -0.18569007
|
||
14 0.00000000 0.07545392 -0.25366124 3.54690043 3.57157605
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00222070 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.07545392 -0.25366124 3.54690043 3.57157605
|
||
18 -0.00265788 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.20593550 -0.76010521 3.53004967 3.51537219
|
||
20 0.00000000 -0.07392365 0.31360536 3.30690433 3.38309124
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00257607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.07392365 0.31360536 3.30690433 3.38309124
|
||
24 0.00308320 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.06909153 1.07805065 3.23032731 3.61710208
|
||
26 -2.40382215 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.28665315 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.64231322 -1.42276921 -0.04260694 -0.34962865
|
||
29 -1.07502195 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.04865303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -2.87704391 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.64231322 -1.42276921 -0.04260694 -0.34962865
|
||
34 -1.25509319 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.76264465 -2.48951806 -0.21425880 -0.51590226
|
||
36 0.00000000 -1.52870942 -7.83108505 54.71767170 -55.57382098
|
||
37 0.00000000 0.21557851 1.68981983 -26.51629935 26.79544539
|
||
38 0.00000000 0.91388240 4.95436330 -32.09923384 33.13023425
|
||
39 0.00000000 0.42946099 2.12224840 -15.48627386 15.43732503
|
||
40 0.67739737 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.81075132 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.05904536 -1.22198721 0.05072293 -0.41060314
|
||
43 -4.30773935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -5.15577048 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.67816375 5.39662531 -0.28803861 1.38391918
|
||
46 0.34895313 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.41764881 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.50847057 -0.22517132 -0.01376768 -0.18569007
|
||
49 0.00000000 0.07545573 0.25366044 3.54690146 -3.57157503
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00222072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.07545573 0.25366044 3.54690146 -3.57157503
|
||
53 -0.00265790 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.20594098 0.76010354 3.53005068 -3.51537117
|
||
55 0.00000000 -0.07392595 -0.31360446 3.30690531 -3.38309029
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00257609 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.07392595 -0.31360446 3.30690531 -3.38309029
|
||
59 0.00308323 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.06909929 -1.07804981 3.23032835 -3.61710115
|
||
61 2.40380948 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.28664637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863
|
||
64 1.07501628 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.04864724 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 2.87702874 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.64232239 -1.42275795 0.04260704 -0.34962863
|
||
69 1.25508626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.76266029 -2.48949220 0.21425893 -0.51590219
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.58381868
|
||
2 -0.42193713
|
||
3 0.23070007
|
||
4 0.26235843
|
||
5 0.40381641
|
||
6 0.40381641
|
||
7 0.49843482
|
||
8 0.58557383
|
||
9 0.58557383
|
||
10 0.86333337
|
||
11 1.12318553
|
||
12 1.17644213
|
||
13 1.58455510
|
||
14 1.77493343
|
||
15 1.77493343
|
||
16 1.87236577
|
||
17 1.87236577
|
||
18 1.87515833
|
||
19 1.87515833
|
||
20 1.99781284
|
||
21 1.99781284
|
||
22 2.10803181
|
||
23 2.13346372
|
||
24 2.13346372
|
||
25 2.30934048
|
||
26 2.49340696
|
||
27 2.49340696
|
||
28 3.01628044
|
||
29 3.06802209
|
||
30 3.27910218
|
||
31 4.37122671
|
||
32 4.37122671
|
||
33 4.50679007
|
||
34 4.50679007
|
||
35 4.55848731
|
||
36 4.71142325
|
||
37 5.85776406
|
||
38 5.85776406
|
||
39 5.92072039
|
||
40 5.99117062
|
||
41 5.99117062
|
||
42 6.04872670
|
||
43 6.04872670
|
||
44 6.05895842
|
||
45 6.05895842
|
||
46 6.11576656
|
||
47 6.11576656
|
||
48 6.37114314
|
||
49 6.37114314
|
||
50 7.00292654
|
||
51 8.05371505
|
||
52 8.05371505
|
||
53 8.08300133
|
||
54 8.08300133
|
||
55 8.16923631
|
||
56 8.16923631
|
||
57 8.38126701
|
||
58 8.45164952
|
||
59 8.45164952
|
||
60 9.16884508
|
||
61 9.61975695
|
||
62 9.69736276
|
||
63 9.69736276
|
||
64 9.72121009
|
||
65 9.73300219
|
||
66 9.73300219
|
||
67 9.96258222
|
||
68 9.97136452
|
||
69 22.71675387
|
||
70 23.18553577
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.00809201
|
||
2 0.11780302
|
||
3 0.31752746
|
||
4 0.39286283
|
||
5 0.47454528
|
||
6 0.47454528
|
||
7 0.59642973
|
||
8 0.65223357
|
||
9 0.65223357
|
||
10 0.92481640
|
||
11 1.22415306
|
||
12 1.26028583
|
||
13 1.65546890
|
||
14 1.83515230
|
||
15 1.83515230
|
||
16 1.93237203
|
||
17 1.93237203
|
||
18 1.94687130
|
||
19 1.94687130
|
||
20 2.04394305
|
||
21 2.04394305
|
||
22 2.17909572
|
||
23 2.17909572
|
||
24 2.18387885
|
||
25 2.36347565
|
||
26 2.53720513
|
||
27 2.53720513
|
||
28 3.09482214
|
||
29 3.12666823
|
||
30 3.34079139
|
||
31 4.42281910
|
||
32 4.42281910
|
||
33 4.55554632
|
||
34 4.55554632
|
||
35 4.61291698
|
||
36 4.75379659
|
||
37 5.89226911
|
||
38 5.89226911
|
||
39 5.95404017
|
||
40 6.02458051
|
||
41 6.02458051
|
||
42 6.08148069
|
||
43 6.08148069
|
||
44 6.09164431
|
||
45 6.09164431
|
||
46 6.14832077
|
||
47 6.14832077
|
||
48 6.40385494
|
||
49 6.40385494
|
||
50 7.03984146
|
||
51 8.10022827
|
||
52 8.10022827
|
||
53 8.12920135
|
||
54 8.12920135
|
||
55 8.21482027
|
||
56 8.21482027
|
||
57 8.42599012
|
||
58 8.49517955
|
||
59 8.49517955
|
||
60 9.21133514
|
||
61 9.68399578
|
||
62 9.74244482
|
||
63 9.74244482
|
||
64 9.77015195
|
||
65 9.77751876
|
||
66 9.77751876
|
||
67 10.00651479
|
||
68 10.02375516
|
||
69 22.72962815
|
||
70 23.19874747
|
||
|
||
Total CPU time for UHF = 1.368 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.021 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 | 0.666735 | 18.142780 |
|
||
| 2 | 0.707861 | 19.261879 |
|
||
| 3 | 0.842489 | 22.925306 |
|
||
| 4 | 0.847763 | 23.068812 |
|
||
| 5 | 0.847763 | 23.068812 |
|
||
| 6 | 0.866223 | 23.571129 |
|
||
| 7 | 0.968003 | 26.340698 |
|
||
| 8 | 1.000303 | 27.219629 |
|
||
| 9 | 1.000303 | 27.219629 |
|
||
| 10 | 1.076656 | 29.297304 |
|
||
| 11 | 1.076656 | 29.297304 |
|
||
| 12 | 1.122454 | 30.543527 |
|
||
| 13 | 1.196700 | 32.563862 |
|
||
| 14 | 1.196700 | 32.563862 |
|
||
| 15 | 1.324390 | 36.038481 |
|
||
| 16 | 1.469180 | 39.978432 |
|
||
| 17 | 1.584154 | 43.107027 |
|
||
| 18 | 1.623976 | 44.190629 |
|
||
| 19 | 1.757857 | 47.833715 |
|
||
| 20 | 1.796390 | 48.882251 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -15.886515 0.220195| 0.221877 -0.990979| 0.956010 0.977330| -15.674398 -0.748319|
|
||
| 2| -11.481494 3.205583| -0.011879 -0.696830| 0.965139 0.983617| -11.492959 2.520170|
|
||
| 3| 6.277669 8.640362| -0.157052 -0.861147| 0.994315 0.973622| 6.121509 7.801931|
|
||
| 4| 7.139136 10.690342| -0.140450 -1.230566| 0.994468 0.961282| 6.999463 9.507421|
|
||
| 5| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242|
|
||
| 6| 10.988404 12.913035| -0.373549 -0.674383| 0.987803 0.976882| 10.619411 12.254242|
|
||
| 7| 13.563102 16.229680| -0.469712 -0.848661| 0.985412 0.969227| 13.100242 15.407135|
|
||
| 8| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191|
|
||
| 9| 15.934276 17.748180| -0.371355 -0.700086| 0.987817 0.965578| 15.567444 17.072191|
|
||
| 10| 23.492498 25.165536| -0.550908 -0.842970| 0.952664 0.824301| 22.967668 24.470675|
|
||
| 11| 30.563435 33.310902| -1.453701 -1.602196| 0.242095 0.538714| 30.211501 32.447776|
|
||
| 12| 32.012621 34.294124| -0.950144 -0.458631| 0.622756 0.281683| 31.420913 34.164935|
|
||
| 13| 43.117940 45.047603| -0.498756 0.183247| 0.531869 0.233304| 42.852668 45.090356|
|
||
| 14| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580|
|
||
| 15| 48.298399 49.937038| -0.459560 -0.387068| 0.774354 0.654813| 47.942537 49.683580|
|
||
| 16| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558|
|
||
| 17| 50.949668 52.582521| -0.339949 -0.494627| 0.885455 0.879376| 50.648658 52.147558|
|
||
| 18| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427|
|
||
| 19| 51.025657 52.977066| -0.955748 -1.222198| 0.425910 0.387531| 50.618594 52.503427|
|
||
| 20| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635|
|
||
| 21| 54.363256 55.618523| -0.462631 -0.551136| 0.934669 0.926972| 53.930849 55.107635|
|
||
| 22| 57.362467 59.296215| 0.109366 -0.769793| 0.278348 0.938503| 57.392909 58.573761|
|
||
| 23| 58.054505 59.296215| -0.653859 -0.769793| 0.946171 0.938503| 57.435842 58.573761|
|
||
| 24| 58.054505 59.426370| -0.653859 -1.482416| 0.946171 0.064865| 57.435842 59.330213|
|
||
| 25| 62.840355 64.313448| -0.840897 -0.486475| 0.645383 0.345806| 62.297655 64.145222|
|
||
| 26| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587|
|
||
| 27| 67.849059 69.040868| -1.219749 -1.100664| 0.804599 0.489051| 66.867650 68.502587|
|
||
| 28| 82.077172 84.214400| 0.452811 0.560038| 0.385447 0.330558| 82.251706 84.399525|
|
||
| 29| 83.485133 85.080976| -0.477501 -2.005428| 0.204165 0.068134| 83.387644 84.944338|
|
||
| 30| 89.228915 90.907564| 12.918464 7.872975| 0.018744 0.029685| 89.471055 91.141277|
|
||
| 31| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347|
|
||
| 32| 118.947137 120.351038| -0.618608 -0.657513| 0.828086 0.802556| 118.434877 119.823347|
|
||
| 33| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874|
|
||
| 34| 122.636004 123.962729| -0.807778 -0.849092| 0.772202 0.801862| 122.012237 123.281874|
|
||
| 35| 124.042758 125.523865| -0.351749 -0.339801| 0.583158 0.432908| 123.837633 125.376762|
|
||
| 36| 128.204357 129.357394| -0.680528 -0.894563| 0.823922 0.463555| 127.643655 128.942715|
|
||
| 37| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204|
|
||
| 38| 159.397879 160.336809| -0.249157 -0.205684| 0.870524 0.814867| 159.180982 160.169204|
|
||
| 39| 161.111008 162.017685| -0.328478 -0.011154| 0.687936 0.683413| 160.885036 162.010063|
|
||
| 40| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107|
|
||
| 41| 163.028057 163.937186| -0.834831 -0.817714| 0.833474 0.903835| 162.332247 163.198107|
|
||
| 42| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163|
|
||
| 43| 164.594237 165.485519| -0.807204 -0.848260| 0.958847 0.956494| 163.820252 164.674163|
|
||
| 44| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587|
|
||
| 45| 164.872657 165.762085| -0.815908 -0.857424| 0.958193 0.955767| 164.090859 164.942587|
|
||
| 46| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569|
|
||
| 47| 166.418485 167.304330| -0.831402 -0.870783| 0.946863 0.942555| 165.631261 166.483569|
|
||
| 48| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184|
|
||
| 49| 173.367635 174.257769| -1.417586 -1.344017| 0.736721 0.824085| 172.323270 173.150184|
|
||
| 50| 190.559337 191.563843| 0.027382 0.045404| 0.554126 0.490951| 190.574511 191.586134|
|
||
| 51| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665|
|
||
| 52| 219.152749 220.418438| -2.784204 -4.138734| 0.249212 0.084754| 218.458893 220.067665|
|
||
| 53| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536|
|
||
| 54| 219.949669 221.206836| -2.198458 -2.311511| 0.838654 0.818642| 218.105924 219.314536|
|
||
| 55| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753|
|
||
| 56| 222.296243 223.536645| -2.377231 -2.508421| 0.803966 0.786508| 220.385030 221.563753|
|
||
| 57| 228.065892 229.282870| -1.596938 -1.724606| 0.542838 0.582455| 227.199013 228.278365|
|
||
| 58| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061|
|
||
| 59| 229.981098 231.165610| -2.810238 -3.685800| 0.333757 0.240260| 229.043162 230.280061|
|
||
| 60| 249.496983 250.653196| -3.906260 -3.638714| 0.317433 0.396902| 248.257007 249.208983|
|
||
| 61| 261.766920 263.514947| -3.328290 -2.631674| 0.276673 0.457289| 260.846073 262.311511|
|
||
| 62| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059|
|
||
| 63| 263.878681 265.105427| -1.686408 -1.762604| 0.911698 0.907389| 262.341187 263.506059|
|
||
| 64| 264.527600 265.859376| -2.010140 -2.057339| 0.901576 0.898300| 262.715307 264.011268|
|
||
| 65| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749|
|
||
| 66| 264.848480 266.059837| -2.003079 -2.103798| 0.524149 0.483453| 263.798567 265.042749|
|
||
| 67| 271.095670 272.291137| -1.938834 -2.021947| 0.891938 0.885120| 269.366351 270.501471|
|
||
| 68| 271.334649 272.760271| -0.957126 -1.957166| 0.124062 0.285516| 271.215906 272.201468|
|
||
| 69| 618.154359 618.504686| -0.940835 -0.944198| 0.969636 0.969424| 617.242092 617.589357|
|
||
| 70| 630.910564 631.270072| -1.493085 -1.488987| 0.913745 0.906366| 629.546265 629.920505|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.748319 eV
|
||
UG0W0 HOMO-LUMO gap : -0.748319 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.009608 au
|
||
RPA@UG0W0 correlation energy: -0.029538 au
|
||
GM@UG0W0 total energy : -1.036505 au
|
||
GM@UG0W0 correlation energy: -0.056435 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.033763 | -0.918735 |
|
||
| 2 | 0.025357 | 0.690009 |
|
||
| 3 | 0.274026 | 7.456631 |
|
||
| 4 | 0.342315 | 9.314858 |
|
||
| 5 | 0.407356 | 11.084713 |
|
||
| 6 | 0.437185 | 11.896400 |
|
||
| 7 | 0.515326 | 14.022730 |
|
||
| 8 | 0.515326 | 14.022730 |
|
||
| 9 | 0.597765 | 16.266004 |
|
||
| 10 | 0.606675 | 16.508480 |
|
||
| 11 | 0.606675 | 16.508480 |
|
||
| 12 | 0.629132 | 17.119557 |
|
||
| 13 | 0.653341 | 17.778309 |
|
||
| 14 | 0.769478 | 20.938557 |
|
||
| 15 | 0.785264 | 21.368118 |
|
||
| 16 | 0.785264 | 21.368118 |
|
||
| 17 | 0.889168 | 24.195506 |
|
||
| 18 | 0.889168 | 24.195506 |
|
||
| 19 | 1.014854 | 27.615590 |
|
||
| 20 | 1.145997 | 31.184162 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.918735 eV f = 0.0000 <S**2> = 0.0120
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.291623
|
||
1A -> 4B = 0.209622
|
||
2A -> 1B = -0.890971
|
||
2A -> 3B = -0.262856
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.690009 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.674389
|
||
1A -> 3B = 0.236153
|
||
2A -> 2B = -0.598128
|
||
2A -> 4B = -0.348773
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.456631 eV f = 0.0000 <S**2> = 0.1564
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.648775
|
||
1A -> 3B = 0.149305
|
||
1A -> 7B = 0.117914
|
||
2A -> 2B = 0.730431
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.314858 eV f = 0.0000 <S**2> = 0.2639
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.746051
|
||
1A -> 4B = 0.349846
|
||
2A -> 1B = 0.433945
|
||
2A -> 3B = -0.309163
|
||
2A -> 7B = 0.170389
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.084713 eV f = 0.0000 <S**2> = 0.8652
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.464445
|
||
1A -> 4B = -0.131570
|
||
2A -> 1B = -0.129560
|
||
2A -> 3B = 0.847816
|
||
2A -> 7B = 0.148688
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.896400 eV f = 0.0000 <S**2> = 0.9505
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.312756
|
||
1A -> 3B = -0.401699
|
||
2A -> 2B = -0.291871
|
||
2A -> 4B = 0.797377
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.022730 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.159530
|
||
1A -> 9B = 0.177789
|
||
2A -> 5B = 0.278518
|
||
2A -> 6B = -0.928395
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.022730 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.177789
|
||
1A -> 9B = -0.159530
|
||
2A -> 5B = -0.928395
|
||
2A -> 6B = -0.278518
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.266004 eV f = 0.0000 <S**2> = 0.9515
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.159579
|
||
1A -> 3B = -0.852983
|
||
1A -> 7B = -0.145316
|
||
2A -> 2B = 0.114411
|
||
2A -> 4B = -0.456018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.508480 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.516002
|
||
1A -> 6B = -0.593925
|
||
2A -> 8B = 0.604391
|
||
2A -> 9B = -0.102062
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.508480 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.593925
|
||
1A -> 6B = 0.516002
|
||
2A -> 8B = -0.102062
|
||
2A -> 9B = -0.604391
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.119557 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.367201
|
||
1A -> 4B = 0.557315
|
||
2A -> 3B = 0.164667
|
||
2A -> 7B = 0.716243
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.778309 eV f = 0.0000 <S**2> = 0.8732
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.692048
|
||
1A -> 10B = 0.160628
|
||
2A -> 3B = 0.283210
|
||
2A -> 7B = -0.635398
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 20.938557 eV f = 0.0000 <S**2> = 0.9574
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.142778
|
||
1A -> 7B = 0.920498
|
||
2A -> 2B = -0.100036
|
||
2A -> 10B = -0.328675
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.368118 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.614134
|
||
2A -> 8B = 0.438764
|
||
2A -> 9B = -0.653875
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.368118 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.614134
|
||
2A -> 8B = 0.653875
|
||
2A -> 9B = 0.438764
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.195506 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.931361
|
||
1A -> 9B = -0.264155
|
||
2A -> 6B = -0.232713
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.195506 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.264155
|
||
1A -> 9B = -0.931361
|
||
2A -> 5B = 0.232713
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.615590 eV f = 0.0000 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.322117
|
||
1A -> 11B = -0.114664
|
||
2A -> 10B = -0.930765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 31.184162 eV f = 0.0000 <S**2> = 0.9990
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.131322
|
||
1A -> 10B = -0.898877
|
||
1A -> 12B = 0.111151
|
||
2A -> 7B = -0.130885
|
||
2A -> 11B = -0.369469
|
||
|
||
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 = -0.9800702050
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.527 seconds
|
||
|
||
Total CPU time for QuAcK = 18.166 seconds
|
||
|