2682 lines
195 KiB
Plaintext
2682 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.564526 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 5.1022605387
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------------------
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Nuclear repulsion energy = 0.1959915595
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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
|
||
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
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
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 = 1.106 seconds
|
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|
||
|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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|
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----------------------------------------------------------
|
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9878297344 | -0.6295037702 | 1.000000 |
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||
| 2 | -0.9971310152 | -0.6294086554 | 0.020547 |
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||
| 3 | -0.9982512555 | -0.6290058324 | 0.008207 |
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||
| 4 | -0.9984031476 | -0.6288322329 | 0.003241 |
|
||
| 5 | -0.9984248136 | -0.6287650038 | 0.001274 |
|
||
| 6 | -0.9984279794 | -0.6287390384 | 0.000500 |
|
||
| 7 | -0.9984284489 | -0.6287289384 | 0.000197 |
|
||
| 8 | -0.9984285194 | -0.6287249915 | 0.000077 |
|
||
| 9 | -0.9984285301 | -0.6287234460 | 0.000031 |
|
||
| 10 | -0.9984285318 | -0.6287228404 | 0.000012 |
|
||
| 11 | -0.9984285320 | -0.6287226031 | 0.000005 |
|
||
| 12 | -0.9984285320 | -0.6287225101 | 0.000002 |
|
||
| 13 | -0.9984285321 | -0.6287224737 | 0.000001 |
|
||
| 14 | -0.9984285321 | -0.6287224594 | 0.000000 |
|
||
| 15 | -0.9984285321 | -0.6287224538 | 0.000000 |
|
||
| 16 | -0.9984285321 | -0.6287224516 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3882617566 au
|
||
One-electron a energy: -1.3882617566 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0098161110 au
|
||
Kinetic a energy: 1.0098161110 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3980778677 au
|
||
Potential a energy: -2.3980778677 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1938416651 au
|
||
Two-electron aa energy: 0.1938416651 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8225641167 au
|
||
Hartree aa energy: 0.8225641167 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6287224516 au
|
||
Exchange a energy: -0.6287224516 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1944200916 au
|
||
Nuclear repulsion: 0.1959915595 au
|
||
UHF energy: -0.9984285321 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.066774 eV
|
||
UHF LUMO a energy: 6.611731 eV
|
||
UHF HOMOa-LUMOa gap: 19.678505 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.674217 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 0.69662169 -0.73624911 0.03350564 -0.08580957 -0.13893600
|
||
2 -0.00430495 0.00273456 0.18012307 -0.17817386 -0.06123363
|
||
3 -0.00448861 0.00302901 -1.86829708 1.92215935 0.31132685
|
||
4 -0.01387195 -0.01072847 1.29272532 -1.70632364 -0.10939729
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00025310 -0.00021449 -0.03707053 0.01774418 0.42842067
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00004646 0.00192863 0.14095046 -0.05486779 -1.54759915
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00288606 0.00257648 -0.08216777 0.03439483 0.93831929
|
||
14 0.00052909 -0.00046890 0.01578452 -0.01834817 -0.00031442
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052909 -0.00046890 0.01578452 -0.01834817 -0.00031442
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00037941 -0.00054697 0.01983647 -0.01454626 -0.00537401
|
||
20 -0.00008782 -0.00092795 0.20709670 -0.19327091 -0.04807480
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00008782 -0.00092795 0.20709670 -0.19327091 -0.04807480
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00103353 -0.00005990 0.18830377 -0.20991707 -0.01943830
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00001866 -0.00028813 -0.02350068 0.01195274 0.27670175
|
||
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 0.00001866 -0.00028813 -0.02350068 0.01195274 0.27670175
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00022380 -0.00050016 -0.05459639 0.02475606 0.62154600
|
||
36 0.69662210 0.73624867 0.03350570 0.08580957 -0.13893605
|
||
37 -0.00430496 -0.00273457 0.18012328 0.17817366 -0.06123356
|
||
38 -0.00448857 -0.00302901 -1.86829935 -1.92215714 0.31132623
|
||
39 -0.01387196 0.01072852 1.29272734 1.70632212 -0.10939681
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00025312 -0.00021453 0.03707056 0.01774424 -0.42842072
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00004639 0.00192878 -0.14095058 -0.05486800 1.54759932
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00288615 0.00257635 0.08216785 0.03439495 -0.93831941
|
||
49 0.00052909 0.00046890 0.01578454 0.01834815 -0.00031442
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052909 0.00046890 0.01578454 0.01834815 -0.00031442
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00037941 0.00054697 0.01983649 0.01454624 -0.00537400
|
||
55 -0.00008782 0.00092794 0.20709693 0.19327067 -0.04807474
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00008782 0.00092794 0.20709693 0.19327067 -0.04807474
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00103353 0.00005990 0.18830402 0.20991684 -0.01943824
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00001867 -0.00028816 0.02350070 0.01195278 -0.27670178
|
||
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 -0.00001867 -0.00028816 0.02350070 0.01195278 -0.27670178
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00022383 -0.00050023 0.05459645 0.02475615 -0.62154607
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10949903
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11115660
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.75895756
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.68536733
|
||
5 -0.10068767 0.51858440 0.05936916 -0.49783536 0.00000000
|
||
6 0.51858440 0.10068767 0.49783536 0.05936916 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.53256177
|
||
8 0.36378192 -1.87363194 -0.21408678 1.79520750 0.00000000
|
||
9 -1.87363194 -0.36378192 -1.79520750 -0.21408678 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.91679245
|
||
11 -0.20036427 1.03196140 0.12596897 -1.05630270 0.00000000
|
||
12 1.03196140 0.20036427 1.05630270 0.12596897 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.22129298
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061611
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00038638 -0.00199001 0.00024846 -0.00208346 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00061611
|
||
18 -0.00199001 -0.00038638 0.00208346 0.00024846 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01150834
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09480012
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00180302 0.00928634 -0.00116204 0.00974417 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09480012
|
||
24 0.00928634 0.00180302 -0.00974417 -0.00116204 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03508952
|
||
26 -0.14668154 0.75547247 0.08627222 -0.72342877 0.00000000
|
||
27 0.33785756 0.06559798 0.32352718 0.03858211 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537972
|
||
29 -0.06559798 0.33785756 0.03858211 -0.32352718 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.06577345 0.33876131 0.03847036 -0.32259008 0.00000000
|
||
32 0.75547247 0.14668154 0.72342877 0.08627222 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537972
|
||
34 0.33876131 0.06577345 0.32259008 0.03847036 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.76825905
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.10949909
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11115666
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.75895787
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.68536739
|
||
40 -0.10068772 0.51858465 -0.05936913 0.49783508 0.00000000
|
||
41 0.51858465 0.10068772 -0.49783508 -0.05936913 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.53256171
|
||
43 0.36378209 -1.87363283 0.21408666 -1.79520649 0.00000000
|
||
44 -1.87363283 -0.36378209 1.79520649 0.21408666 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.91679223
|
||
46 -0.20036437 1.03196194 -0.12596891 1.05630216 0.00000000
|
||
47 1.03196194 0.20036437 -1.05630216 -0.12596891 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.22129287
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00061611
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00038638 0.00199001 0.00024846 -0.00208346 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00061611
|
||
53 0.00199001 0.00038638 0.00208346 0.00024846 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01150834
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09480017
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00180302 -0.00928634 -0.00116204 0.00974418 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09480017
|
||
59 -0.00928634 -0.00180302 -0.00974418 -0.00116204 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03508955
|
||
61 -0.14668161 0.75547283 -0.08627217 0.72342836 0.00000000
|
||
62 0.33785772 0.06559801 -0.32352700 -0.03858209 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537968
|
||
64 -0.06559801 0.33785772 -0.03858209 0.32352700 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06577348 0.33876147 -0.03847033 0.32258990 0.00000000
|
||
67 0.75547283 0.14668161 -0.72342836 -0.08627217 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.34537968
|
||
69 0.33876147 0.06577348 -0.32258990 -0.03847033 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.76825896
|
||
11 12 13 14 15
|
||
1 -2.03333923 -2.06088682 0.00000000 0.00000000 0.19974335
|
||
2 -0.90104253 -0.95874961 0.00000000 0.00000000 0.10935789
|
||
3 4.72398109 4.88683507 0.00000000 0.00000000 -0.52823490
|
||
4 -0.42475510 -0.65760223 0.00000000 0.00000000 0.03498398
|
||
5 0.00000000 0.00000000 0.30415469 1.52286614 0.00000000
|
||
6 0.00000000 0.00000000 1.52286614 -0.30415469 0.00000000
|
||
7 -0.02905988 0.04153158 0.00000000 0.00000000 1.33311259
|
||
8 0.00000000 0.00000000 -1.15395020 -5.77769053 0.00000000
|
||
9 0.00000000 0.00000000 -5.77769053 1.15395020 0.00000000
|
||
10 0.09289220 -0.14280689 0.00000000 0.00000000 -5.09414335
|
||
11 0.00000000 0.00000000 0.21299020 1.06641644 0.00000000
|
||
12 0.00000000 0.00000000 1.06641644 -0.21299020 0.00000000
|
||
13 -0.06822516 0.01121535 0.00000000 0.00000000 0.90084089
|
||
14 -0.03797084 -0.04724780 0.00000000 0.00000000 0.02381920
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00300653 -0.01505335 0.00000000
|
||
17 -0.03797084 -0.04724780 0.00000000 0.00000000 0.02381920
|
||
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51 0.00000000 0.44512936 -0.74120390 0.00000000 0.00000000
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53 0.00000000 -0.74120390 -0.44512936 0.00000000 0.00000000
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55 -0.20934794 0.00000000 0.00000000 -0.00224872 -0.36495308
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56 0.00000000 0.00000000 0.00000000 -0.42141152 0.00259660
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57 0.00000000 -0.21583194 0.35939098 0.00000000 0.00000000
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58 -0.20934794 0.00000000 0.00000000 0.00224872 0.36495308
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59 0.00000000 0.35939098 0.21583194 0.00000000 0.00000000
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60 0.41340965 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.01594465 0.02655012 0.00000000 0.00000000
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62 0.00000000 0.01187358 0.00713067 0.00000000 0.00000000
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63 0.04578631 0.00000000 0.00000000 -0.00000001 -0.00000241
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64 0.00000000 -0.00713067 0.01187358 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000278 0.00000002
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66 0.00000000 -0.00757782 0.01261815 0.00000000 0.00000000
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67 0.00000000 0.02655012 0.01594465 0.00000000 0.00000000
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68 0.04578631 0.00000000 0.00000000 0.00000001 0.00000241
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69 0.00000000 0.01261815 0.00757782 0.00000000 0.00000000
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70 0.10438137 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.85433643
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.33977955
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.41410287
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.18862641
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5 0.00000000 0.00000000 0.01362419 0.04324730 0.00000000
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6 0.00000000 0.00000000 -0.04324730 0.01362419 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.28582449
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8 0.00000000 0.00000000 -0.03274251 -0.10393462 0.00000000
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9 0.00000000 0.00000000 0.10393462 -0.03274251 0.00000000
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11 0.00000000 0.00000000 0.00828782 0.02630804 0.00000000
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12 0.00000000 0.00000000 -0.02630804 0.00828782 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.21488990
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14 0.00493675 -0.74946446 0.00000000 0.00000000 0.44414523
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20 -0.00240601 0.36526403 0.00000000 0.00000000 -0.21763330
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21 -0.42177058 -0.00277822 0.00000000 0.00000000 0.00000000
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23 0.00240601 -0.36526403 0.00000000 0.00000000 -0.21763330
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24 0.00000000 0.00000000 -0.40509203 0.12761608 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.46008190
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26 0.00000000 0.00000000 0.01116664 0.03544630 0.00000000
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27 0.00000000 0.00000000 -0.01585207 0.00499387 0.00000000
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28 -0.00000087 0.00013270 0.00000000 0.00000000 0.11834170
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29 0.00000000 0.00000000 0.00499387 0.01585207 0.00000000
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30 -0.00015322 -0.00000101 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00555435 0.01763119 0.00000000
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32 0.00000000 0.00000000 -0.03544630 0.01116664 0.00000000
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33 0.00000087 -0.00013270 0.00000000 0.00000000 0.11834170
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34 0.00000000 0.00000000 -0.01763119 0.00555435 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.29722591
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.85433679
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.33977970
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.41410302
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.18862653
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40 0.00000000 0.00000000 -0.01362421 -0.04324738 0.00000000
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41 0.00000000 0.00000000 0.04324738 -0.01362421 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.28582450
|
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43 0.00000000 0.00000000 0.03274256 0.10393478 0.00000000
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44 0.00000000 0.00000000 -0.10393478 0.03274256 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.77540291
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46 0.00000000 0.00000000 -0.00828784 -0.02630810 0.00000000
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47 0.00000000 0.00000000 0.02630810 -0.00828784 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.21488992
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49 -0.00493655 0.74943309 0.00000000 0.00000000 -0.44414503
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50 -0.86537079 -0.00570023 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.26024579 -0.82609883 0.00000000
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52 0.00493655 -0.74943309 0.00000000 0.00000000 -0.44414503
|
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53 0.00000000 0.00000000 0.82609883 -0.26024579 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.86086839
|
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55 0.00240591 -0.36524875 0.00000000 0.00000000 0.21763320
|
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56 0.42175293 0.00277810 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.12761573 0.40509091 0.00000000
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58 -0.00240591 0.36524875 0.00000000 0.00000000 0.21763320
|
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59 0.00000000 0.00000000 -0.40509091 0.12761573 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.46008172
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61 0.00000000 0.00000000 -0.01116665 -0.03544634 0.00000000
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62 0.00000000 0.00000000 0.01585208 -0.00499388 0.00000000
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63 -0.00000087 0.00013269 0.00000000 0.00000000 0.11834170
|
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64 0.00000000 0.00000000 -0.00499388 -0.01585208 0.00000000
|
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65 -0.00015322 -0.00000101 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00555436 -0.01763121 0.00000000
|
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67 0.00000000 0.00000000 0.03544634 -0.01116665 0.00000000
|
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68 0.00000087 -0.00013269 0.00000000 0.00000000 0.11834170
|
||
69 0.00000000 0.00000000 0.01763121 -0.00555436 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.29722588
|
||
61 62 63 64 65
|
||
1 10.29479112 10.16479761 0.00000000 0.00000000 0.00000000
|
||
2 -2.34634341 -2.23732841 0.00000000 0.00000000 0.00000000
|
||
3 -6.75826812 -6.82762459 0.00000000 0.00000000 0.00000000
|
||
4 -2.75583217 -2.65640929 0.00000000 0.00000000 0.00000000
|
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5 0.00000000 0.00000000 -0.16590815 0.93265622 -0.24695424
|
||
6 0.00000000 0.00000000 -0.93265622 -0.16590815 -0.97679571
|
||
7 0.20440112 -0.27082065 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 1.10940903 -6.23656669 1.60445498
|
||
9 0.00000000 0.00000000 6.23656669 1.10940903 6.34621520
|
||
10 -1.34846615 1.64734799 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.07980056 0.44860055 -0.12301384
|
||
12 0.00000000 0.00000000 -0.44860055 -0.07980056 -0.48656542
|
||
13 0.10595877 -0.16559718 0.00000000 0.00000000 0.00000000
|
||
14 -0.39240805 -0.44495947 0.00000000 0.00000000 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.00000000 -0.00227902 0.01281157 0.00368215
|
||
17 -0.39240805 -0.44495947 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.01281157 -0.00227902 0.01456429
|
||
19 -0.43868965 -0.35047531 0.00000000 0.00000000 0.00000000
|
||
20 0.64975352 0.71880980 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
22 0.00000000 0.00000000 0.00197578 -0.01110687 -0.00318901
|
||
23 0.64975352 0.71880980 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.01110687 0.00197578 -0.01261372
|
||
25 0.68940302 0.63564964 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.62430959 3.50956976 -0.89522717
|
||
27 0.00000000 0.00000000 -1.56952731 -0.27919974 -1.58356362
|
||
28 0.33079740 -0.38982487 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.27919974 1.56952731 -0.40035776
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.27848462 1.56550724 -0.40147282
|
||
32 0.00000000 0.00000000 -3.50956976 -0.62430959 -3.54095589
|
||
33 0.33079740 -0.38982487 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -1.56550724 -0.27848462 -1.58797409
|
||
35 0.75849161 -0.90763660 0.00000000 0.00000000 0.00000000
|
||
36 10.29481388 -10.16477561 0.00000000 0.00000000 0.00000000
|
||
37 -2.34634841 2.23732338 0.00000000 0.00000000 0.00000000
|
||
38 -6.75828344 6.82761015 0.00000000 0.00000000 0.00000000
|
||
39 -2.75583808 2.65640340 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.16590869 0.93265925 0.24695353
|
||
41 0.00000000 0.00000000 -0.93265925 -0.16590869 0.97679291
|
||
42 -0.20440087 -0.27082129 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 1.10941253 -6.23658637 -1.60445024
|
||
44 0.00000000 0.00000000 6.23658637 1.10941253 -6.34619648
|
||
45 1.34846474 1.64735210 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.07980083 0.44860206 0.12301350
|
||
47 0.00000000 0.00000000 -0.44860206 -0.07980083 0.48656408
|
||
48 -0.10595861 -0.16559750 0.00000000 0.00000000 0.00000000
|
||
49 -0.39240904 0.44495863 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00227901 -0.01281152 0.00368217
|
||
52 -0.39240904 0.44495863 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.01281152 0.00227901 0.01456433
|
||
54 -0.43869047 0.35047439 0.00000000 0.00000000 0.00000000
|
||
55 0.64975513 -0.71880841 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00197577 0.01110683 -0.00318902
|
||
58 0.64975513 -0.71880841 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.01110683 -0.00197577 -0.01261376
|
||
60 0.68940447 -0.63564817 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.62431154 3.50958074 0.89522451
|
||
62 0.00000000 0.00000000 -1.56953222 -0.27920061 1.58355890
|
||
63 -0.33079708 -0.38982589 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -0.27920061 1.56953222 0.40035657
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.27848549 1.56551216 0.40147163
|
||
67 0.00000000 0.00000000 -3.50958074 -0.62431154 3.54094536
|
||
68 -0.33079708 -0.38982589 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -1.56551216 -0.27848549 1.58796939
|
||
70 -0.75849083 -0.90763890 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.26475290 1.93113795 -54.19281947 -54.47266773
|
||
2 0.00000000 0.44608300 -0.38793625 26.31998424 26.30697058
|
||
3 0.00000000 1.59928890 -1.26146003 31.81987490 32.33178545
|
||
4 0.00000000 0.47719989 -0.51165823 15.31244490 15.18467211
|
||
5 -0.97679571 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.24695424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.10522241 -1.02646090 0.04271636 -0.03374376
|
||
8 6.34621520 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.60445498 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.80761272 6.53206888 -0.16590643 0.13368470
|
||
11 -0.48656542 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.12301384 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.62298537 -0.47095550 -0.00835909 0.00239659
|
||
14 0.00000000 0.08119724 -0.08680129 -3.52653247 -3.50596651
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01456429 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.08119724 -0.08680129 -3.52653247 -3.50596651
|
||
18 -0.00368215 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.17064724 -0.13763328 -3.48679353 -3.54908997
|
||
20 0.00000000 -0.13182720 0.10884055 -3.22898345 -3.36194197
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01261372 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.13182720 0.10884055 -3.22898345 -3.36194197
|
||
24 0.00318901 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.21684871 0.16029239 -3.29840782 -3.28889374
|
||
26 -3.54095589 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.40035776 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.66328427 -1.63649313 0.05017623 -0.04383317
|
||
29 -1.58356362 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.58797409 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.89522717 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.66328427 -1.63649313 0.05017623 -0.04383317
|
||
34 0.40147282 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.74786400 -3.63290534 0.07976762 -0.06289788
|
||
36 0.00000000 2.26474358 1.93114318 -54.19284677 54.47264058
|
||
37 0.00000000 -0.44608105 -0.38793722 26.31999743 -26.30695739
|
||
38 0.00000000 -1.59928281 -1.26146379 31.81989111 -32.33176950
|
||
39 0.00000000 -0.47719741 -0.51165924 15.31245251 -15.18466444
|
||
40 0.97679291 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.24695353 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.10522556 1.02645740 -0.04271635 -0.03374378
|
||
43 -6.34619648 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.60445024 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.80763278 -6.53204727 0.16590637 0.13368477
|
||
46 0.48656408 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.12301350 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.62298682 0.47095352 0.00835909 0.00239659
|
||
49 0.00000000 -0.08119683 -0.08680148 -3.52653423 3.50596474
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01456433 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.08119683 -0.08680148 -3.52653423 3.50596474
|
||
53 -0.00368217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.17064666 -0.13763376 -3.48679531 3.54908823
|
||
55 0.00000000 0.13182666 0.10884083 -3.22898513 3.36194035
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01261376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.13182666 0.10884083 -3.22898513 3.36194035
|
||
59 0.00318902 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.21684800 0.16029294 -3.29840947 3.28889209
|
||
61 3.54094536 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.40035657 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.66328930 1.63648785 -0.05017621 -0.04383319
|
||
64 1.58355890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.58796939 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.89522451 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.66328930 1.63648785 -0.05017621 -0.04383319
|
||
69 -0.40147163 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.74787515 3.63289344 -0.07976760 -0.06289791
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49351621 -0.55109909 -0.02244533 -0.02560021 0.12022119
|
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56 0.41967823 -0.00210222 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.07998958 0.41498646 0.00000000
|
||
58 -0.00182058 -0.36345201 0.00000000 0.00000000 0.21754640
|
||
59 0.00000000 0.00000000 -0.41498646 0.07998958 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.45702626
|
||
61 0.00000000 0.00000000 -0.00711822 -0.03692937 0.00000000
|
||
62 0.00000000 0.00000000 0.01651531 -0.00318336 0.00000000
|
||
63 -0.00000071 -0.00014119 0.00000000 0.00000000 0.11903166
|
||
64 0.00000000 0.00000000 -0.00318336 -0.01651531 0.00000000
|
||
65 -0.00016303 0.00000082 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00353446 -0.01833678 0.00000000
|
||
67 0.00000000 0.00000000 0.03692937 -0.00711822 0.00000000
|
||
68 0.00000071 0.00014119 0.00000000 0.00000000 0.11903166
|
||
69 0.00000000 0.00000000 0.01833678 -0.00353446 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.29848065
|
||
61 62 63 64 65
|
||
1 10.21551426 9.99188553 0.00000000 0.00000000 -0.00000000
|
||
2 -2.32526834 -2.19822860 0.00000000 0.00000000 0.00000000
|
||
3 -6.69246640 -6.69173409 -0.00000000 0.00000000 0.00000000
|
||
4 -2.73722680 -2.62125981 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.15061828 -0.92238791 -0.24289416
|
||
6 0.00000000 0.00000000 -0.92238791 0.15061828 -0.96427107
|
||
7 0.23525026 -0.33556918 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 1.01475957 6.21439815 1.58933106
|
||
9 0.00000000 0.00000000 6.21439815 -1.01475957 6.30952168
|
||
10 -1.55486104 2.06001562 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.07289565 -0.44641374 -0.12169020
|
||
12 0.00000000 0.00000000 -0.44641374 0.07289565 -0.48310071
|
||
13 0.12063732 -0.20282710 0.00000000 0.00000000 0.00000000
|
||
14 -0.39062291 -0.43941533 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00208182 -0.01274910 0.00363607
|
||
17 -0.39062291 -0.43941533 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.01274910 0.00208182 0.01443491
|
||
19 -0.43424028 -0.34112946 0.00000000 0.00000000 0.00000000
|
||
20 0.63932965 0.70171273 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00180146 0.01103214 -0.00314521
|
||
23 0.63932965 0.70171273 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.01103214 -0.00180146 -0.01248622
|
||
25 0.67655481 0.61469707 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.57139447 -3.49922567 -0.88733685
|
||
27 0.00000000 0.00000000 -1.56490129 0.25553538 -1.57538092
|
||
28 0.38282436 -0.49120499 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.25553538 -1.56490129 -0.39682910
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.25488445 -1.56091500 -0.39792819
|
||
32 0.00000000 0.00000000 -3.49922567 0.57139447 -3.52265882
|
||
33 0.38282436 -0.49120499 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -1.56091500 0.25488445 -1.57974421
|
||
35 0.87363882 -1.13552022 0.00000000 0.00000000 0.00000000
|
||
36 10.21553992 -9.99186145 0.00000000 0.00000000 0.00000000
|
||
37 -2.32527396 2.19822309 0.00000000 0.00000000 0.00000000
|
||
38 -6.69248363 6.69171832 0.00000000 0.00000000 0.00000000
|
||
39 -2.73723347 2.62125336 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.15061883 -0.92239126 0.24289338
|
||
41 0.00000000 0.00000000 -0.92239126 0.15061883 0.96426799
|
||
42 -0.23524999 -0.33557004 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 1.01476315 6.21442005 -1.58932583
|
||
44 0.00000000 0.00000000 6.21442005 -1.01476315 -6.30950090
|
||
45 1.55485947 2.06002121 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.07289593 -0.44641541 0.12168982
|
||
47 0.00000000 0.00000000 -0.44641541 0.07289593 0.48309921
|
||
48 -0.12063714 -0.20282752 0.00000000 0.00000000 0.00000000
|
||
49 -0.39062402 0.43941441 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00208181 0.01274905 0.00363608
|
||
52 -0.39062402 0.43941441 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.01274905 -0.00208181 0.01443496
|
||
54 -0.43424120 0.34112846 0.00000000 0.00000000 0.00000000
|
||
55 0.63933144 -0.70171122 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00180145 -0.01103210 -0.00314522
|
||
58 0.63933144 -0.70171122 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.01103210 0.00180145 -0.01248626
|
||
60 0.67655643 -0.61469549 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -0.57139647 -3.49923789 0.88733390
|
||
62 0.00000000 0.00000000 -1.56490676 0.25553627 1.57537568
|
||
63 -0.38282401 -0.49120637 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -0.25553627 -1.56490676 0.39682779
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.25488534 -1.56092048 0.39792688
|
||
67 0.00000000 0.00000000 -3.49923789 0.57139647 3.52264712
|
||
68 -0.38282401 -0.49120637 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -1.56092048 0.25488534 1.57973899
|
||
70 -0.87363795 -1.13552335 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.89770802 -2.26884438 -54.19462682 -54.47456540
|
||
2 0.00000000 0.58416934 0.46371341 26.32018252 26.30719799
|
||
3 0.00000000 2.01936225 1.48004899 31.82026278 32.33220165
|
||
4 0.00000000 0.64460194 0.60265635 15.31307315 15.18535799
|
||
5 -0.96427107 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.24289416 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.07241159 1.00626487 0.04273175 -0.03368735
|
||
8 6.30952167 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.58933106 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.64930422 -6.44553003 -0.16600221 0.13351731
|
||
11 -0.48310071 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.12169020 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.60669111 0.46383419 -0.00834466 0.00243760
|
||
14 0.00000000 0.10956506 0.10014668 -3.52644402 -3.50585708
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01443491 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.10956506 0.10014668 -3.52644402 -3.50585708
|
||
18 -0.00363607 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.19238547 0.15200651 -3.48668477 -3.54900639
|
||
20 0.00000000 -0.17497350 -0.12889839 -3.22875254 -3.36171699
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01248622 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.17497350 -0.12889839 -3.22875254 -3.36171699
|
||
24 0.00314521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.25392692 -0.18113390 -3.29818010 -3.28865925
|
||
26 -3.52265882 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.39682910 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.62644635 1.61598256 0.05019837 -0.04380231
|
||
29 -1.57538092 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.57974421 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.88733685 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.62644635 1.61598256 0.05019837 -0.04380231
|
||
34 0.39792819 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.66294616 3.58669687 0.07981579 -0.06282977
|
||
36 0.00000000 2.89769519 -2.26885122 -54.19465483 54.47453753
|
||
37 0.00000000 -0.58416661 0.46371471 26.32019605 -26.30718446
|
||
38 0.00000000 -2.01935388 1.48005383 31.82027941 -32.33218529
|
||
39 0.00000000 -0.64459851 0.60265776 15.31308096 -15.18535012
|
||
40 0.96426799 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.24289338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.07241485 -1.00626120 -0.04273174 -0.03368737
|
||
43 -6.30950090 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.58932583 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.64932505 6.44550718 0.16600216 0.13351739
|
||
46 0.48309921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.12168982 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.60669261 -0.46383211 0.00834466 0.00243760
|
||
49 0.00000000 -0.10956451 0.10014693 -3.52644582 3.50585526
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01443496 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.10956451 0.10014693 -3.52644582 3.50585526
|
||
53 -0.00363608 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.19238473 0.15200706 -3.48668660 3.54900460
|
||
55 0.00000000 0.17497275 -0.12889877 -3.22875427 3.36171533
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01248626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.17497275 -0.12889877 -3.22875427 3.36171533
|
||
59 0.00314522 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.25392597 -0.18113457 -3.29818179 3.28865755
|
||
61 3.52264712 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.39682779 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.62645158 -1.61597697 -0.05019835 -0.04380234
|
||
64 1.57537568 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.57973899 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.88733390 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.62645158 -1.61597697 -0.05019835 -0.04380234
|
||
69 -0.39792688 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.66295775 -3.58668428 -0.07981576 -0.06282980
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52038332
|
||
2 -0.48019510
|
||
3 0.24297662
|
||
4 0.25925664
|
||
5 0.39514428
|
||
6 0.44729592
|
||
7 0.44729592
|
||
8 0.51050360
|
||
9 0.51050360
|
||
10 0.68066541
|
||
11 1.07723874
|
||
12 1.16912092
|
||
13 1.79204553
|
||
14 1.79204553
|
||
15 1.83587583
|
||
16 1.84883981
|
||
17 1.85443365
|
||
18 1.85443365
|
||
19 2.05801880
|
||
20 2.05801880
|
||
21 2.05868221
|
||
22 2.06732626
|
||
23 2.06732626
|
||
24 2.06969147
|
||
25 2.06969147
|
||
26 2.09415295
|
||
27 2.09415295
|
||
28 2.33761089
|
||
29 3.05252570
|
||
30 3.09638698
|
||
31 4.41260677
|
||
32 4.41260677
|
||
33 4.45826015
|
||
34 4.45826015
|
||
35 4.51493142
|
||
36 4.53020356
|
||
37 6.05581156
|
||
38 6.05581156
|
||
39 6.05584119
|
||
40 6.05584119
|
||
41 6.05595931
|
||
42 6.05595931
|
||
43 6.05596008
|
||
44 6.05596008
|
||
45 6.05604638
|
||
46 6.05604638
|
||
47 6.05647212
|
||
48 6.05647212
|
||
49 6.06122932
|
||
50 6.07112072
|
||
51 8.09570183
|
||
52 8.11287071
|
||
53 8.11287071
|
||
54 8.12152271
|
||
55 8.12152271
|
||
56 8.12294912
|
||
57 8.12294912
|
||
58 8.13433049
|
||
59 8.13433049
|
||
60 8.22966182
|
||
61 9.63350948
|
||
62 9.66140339
|
||
63 9.69398177
|
||
64 9.69398177
|
||
65 9.71362894
|
||
66 9.71362894
|
||
67 9.74502558
|
||
68 9.76240078
|
||
69 22.46853534
|
||
70 22.57563078
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02477703
|
||
2 0.08105476
|
||
3 0.35464616
|
||
4 0.36285566
|
||
5 0.47208986
|
||
6 0.51284987
|
||
7 0.51284987
|
||
8 0.57830566
|
||
9 0.57830566
|
||
10 0.74730137
|
||
11 1.17634813
|
||
12 1.26311572
|
||
13 1.86258249
|
||
14 1.86258249
|
||
15 1.90526018
|
||
16 1.90942677
|
||
17 1.92178636
|
||
18 1.92178636
|
||
19 2.10358573
|
||
20 2.10358573
|
||
21 2.10763653
|
||
22 2.11233667
|
||
23 2.11233667
|
||
24 2.11465875
|
||
25 2.11465875
|
||
26 2.13947350
|
||
27 2.13947350
|
||
28 2.38523301
|
||
29 3.12940473
|
||
30 3.17042445
|
||
31 4.46151144
|
||
32 4.46151144
|
||
33 4.50628390
|
||
34 4.50628390
|
||
35 4.56184369
|
||
36 4.57749365
|
||
37 6.08769154
|
||
38 6.08769154
|
||
39 6.08771254
|
||
40 6.08771254
|
||
41 6.08784040
|
||
42 6.08784040
|
||
43 6.08784104
|
||
44 6.08784104
|
||
45 6.08795078
|
||
46 6.08795078
|
||
47 6.08832392
|
||
48 6.08832392
|
||
49 6.09315191
|
||
50 6.10288778
|
||
51 8.14043767
|
||
52 8.15740671
|
||
53 8.15740671
|
||
54 8.16596069
|
||
55 8.16596069
|
||
56 8.16736987
|
||
57 8.16736987
|
||
58 8.17865181
|
||
59 8.17865181
|
||
60 8.27339953
|
||
61 9.69498638
|
||
62 9.72220061
|
||
63 9.73741525
|
||
64 9.73741525
|
||
65 9.75682794
|
||
66 9.75682794
|
||
67 9.78906937
|
||
68 9.80602892
|
||
69 22.48069088
|
||
70 22.58785292
|
||
|
||
Total CPU time for UHF = 1.334 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.883 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 | 0.741677 | 20.182064 |
|
||
| 2 | 0.750040 | 20.409615 |
|
||
| 3 | 0.800326 | 21.777991 |
|
||
| 4 | 0.806911 | 21.957175 |
|
||
| 5 | 0.902237 | 24.551122 |
|
||
| 6 | 0.948091 | 25.798877 |
|
||
| 7 | 0.948091 | 25.798877 |
|
||
| 8 | 0.952431 | 25.916960 |
|
||
| 9 | 0.977727 | 26.605318 |
|
||
| 10 | 0.977727 | 26.605318 |
|
||
| 11 | 1.050845 | 28.594935 |
|
||
| 12 | 1.050845 | 28.594935 |
|
||
| 13 | 1.067851 | 29.057716 |
|
||
| 14 | 1.067851 | 29.057716 |
|
||
| 15 | 1.200520 | 32.667818 |
|
||
| 16 | 1.231877 | 33.521079 |
|
||
| 17 | 1.589035 | 43.239847 |
|
||
| 18 | 1.615954 | 43.972347 |
|
||
| 19 | 1.709318 | 46.512906 |
|
||
| 20 | 1.736492 | 47.252366 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.160351 0.674217| 0.056826 -0.773042| 0.963517 0.982099| -14.105599 -0.084987|
|
||
| 2| -13.066774 2.205612| 0.009837 -0.827016| 0.964267 0.980606| -13.057289 1.394636|
|
||
| 3| 6.611731 9.650414| -0.166053 -0.923537| 0.993715 0.971675| 6.446721 8.753036|
|
||
| 4| 7.054732 9.873805| -0.135860 -0.984518| 0.994893 0.969571| 6.919566 8.919245|
|
||
| 5| 10.752424 12.846219| -0.325537 -0.683864| 0.988986 0.975241| 10.430472 12.179287|
|
||
| 6| 12.171542 13.955356| -0.287848 -0.561474| 0.990585 0.979579| 11.886404 13.405347|
|
||
| 7| 12.171542 13.955356| -0.287848 -0.561474| 0.990585 0.979579| 11.886404 13.405347|
|
||
| 8| 13.891510 15.736499| -0.323603 -0.624593| 0.989469 0.975688| 13.571316 15.127091|
|
||
| 9| 13.891510 15.736499| -0.323603 -0.624593| 0.989469 0.975688| 13.571316 15.127091|
|
||
| 10| 18.521849 20.335106| -0.435735 -0.811786| 0.984535 0.944956| 18.092853 19.568003|
|
||
| 11| 29.313159 32.010063| 0.476112 3.801559| 0.252719 0.054346| 29.433482 32.216663|
|
||
| 12| 31.813401 34.371130| -0.653827 -0.623080| 0.798314 0.307604| 31.291442 34.179467|
|
||
| 13| 48.764043 50.683451| -0.764321 -0.944660| 0.921930 0.911844| 48.059393 49.822069|
|
||
| 14| 48.764043 50.683451| -0.764321 -0.944660| 0.921930 0.911844| 48.059393 49.822069|
|
||
| 15| 49.956726 51.844770| -0.791846 -0.927167| 0.711678 0.831304| 49.393187 51.074013|
|
||
| 16| 50.309494 51.958149| -1.064532 -1.185973| 0.657886 0.651141| 49.609153 51.185914|
|
||
| 17| 50.461710 52.294471| -0.902032 -1.096530| 0.936838 0.921458| 49.616652 51.284064|
|
||
| 18| 50.461710 52.294471| -0.902032 -1.096530| 0.936838 0.921458| 49.616652 51.284064|
|
||
| 19| 56.001544 57.241483| -0.593620 -0.637929| 0.753867 0.905511| 55.554034 56.663832|
|
||
| 20| 56.001544 57.241483| -0.593620 -0.637929| 0.753867 0.905511| 55.554034 56.663832|
|
||
| 21| 56.019596 57.351711| -0.518576 -0.556194| 0.816247 0.533755| 55.596310 57.054840|
|
||
| 22| 56.254813 57.479609| -0.571719 -0.672025| 0.954884 0.950055| 55.708888 56.841148|
|
||
| 23| 56.254813 57.479609| -0.571719 -0.672025| 0.954884 0.950055| 55.708888 56.841148|
|
||
| 24| 56.319173 57.542796| -0.566435 -0.666205| 0.954143 0.949227| 55.778714 56.910416|
|
||
| 25| 56.319173 57.542796| -0.566435 -0.666205| 0.954143 0.949227| 55.778714 56.910416|
|
||
| 26| 56.984804 58.218039| -0.563027 -0.661892| 0.929298 0.926265| 56.461585 57.604952|
|
||
| 27| 56.984804 58.218039| -0.563027 -0.661892| 0.929298 0.926265| 56.461585 57.604952|
|
||
| 28| 63.609632 64.905496| -1.360383 -1.291811| 0.672158 0.555590| 62.695239 64.187779|
|
||
| 29| 83.063455 85.155440| 1.133449 0.430744| 0.190894 0.172154| 83.279823 85.229594|
|
||
| 30| 84.256981 86.271644| 0.511121 0.054878| 0.429831 0.463660| 84.476677 86.297088|
|
||
| 31| 120.073146 121.403910| -0.640664 -0.758710| 0.789325 0.788150| 119.567454 120.805933|
|
||
| 32| 120.073146 121.403910| -0.640664 -0.758710| 0.789325 0.788150| 119.567454 120.805933|
|
||
| 33| 121.315438 122.622231| -0.788111 -0.789427| 0.702727 0.820308| 120.761611 121.974657|
|
||
| 34| 121.315438 122.622231| -0.788111 -0.789427| 0.702727 0.820308| 120.761611 121.974657|
|
||
| 35| 122.857542 124.134090| -0.544480 -0.567347| 0.893301 0.851497| 122.371157 123.650995|
|
||
| 36| 123.273118 124.559947| -0.582773 -0.629090| 0.917703 0.895428| 122.738305 123.996642|
|
||
| 37| 164.787026 165.654524| -0.770149 -0.808781| 0.959717 0.957556| 164.047901 164.880071|
|
||
| 38| 164.787026 165.654524| -0.770149 -0.808781| 0.959717 0.957556| 164.047901 164.880071|
|
||
| 39| 164.787832 165.655096| -0.770395 -0.809006| 0.959716 0.957559| 164.048472 164.880425|
|
||
| 40| 164.787832 165.655096| -0.770395 -0.809006| 0.959716 0.957559| 164.048472 164.880425|
|
||
| 41| 164.791046 165.658575| -0.771272 -0.810111| 0.960020 0.957870| 164.050610 164.882595|
|
||
| 42| 164.791046 165.658575| -0.771272 -0.810111| 0.960020 0.957870| 164.050610 164.882595|
|
||
| 43| 164.791068 165.658593| -0.771266 -0.810104| 0.960019 0.957869| 164.050637 164.882619|
|
||
| 44| 164.791068 165.658593| -0.771266 -0.810104| 0.960019 0.957869| 164.050637 164.882619|
|
||
| 45| 164.793416 165.661579| -0.762053 -0.803165| 0.918373 0.937552| 164.093567 164.908570|
|
||
| 46| 164.793416 165.661579| -0.762053 -0.803165| 0.918373 0.937552| 164.093567 164.908570|
|
||
| 47| 164.805001 165.671732| -0.761739 -0.799242| 0.957927 0.956226| 164.075311 164.907476|
|
||
| 48| 164.805001 165.671732| -0.761739 -0.799242| 0.957927 0.956226| 164.075311 164.907476|
|
||
| 49| 164.934451 165.803109| -0.754449 -0.787663| 0.950239 0.950465| 164.217544 165.054463|
|
||
| 50| 165.203609 166.068035| -0.768422 -0.802648| 0.952464 0.951102| 164.471715 165.304635|
|
||
| 51| 220.295268 221.512592| -1.994421 -2.079553| 0.867093 0.863145| 218.565920 219.717636|
|
||
| 52| 220.762457 221.974343| -2.135918 -2.231336| 0.850232 0.855206| 218.946430 220.066091|
|
||
| 53| 220.762457 221.974343| -2.135918 -2.231336| 0.850232 0.855206| 218.946430 220.066091|
|
||
| 54| 220.997890 222.207109| -2.218130 -2.313552| 0.867494 0.860703| 219.073674 220.215827|
|
||
| 55| 220.997890 222.207109| -2.218130 -2.313552| 0.867494 0.860703| 219.073674 220.215827|
|
||
| 56| 221.036704 222.245454| -2.223317 -2.318969| 0.866844 0.860006| 219.109437 220.251127|
|
||
| 57| 221.036704 222.245454| -2.223317 -2.318969| 0.866844 0.860006| 219.109437 220.251127|
|
||
| 58| 221.346407 222.552451| -2.205861 -2.300585| 0.862316 0.854077| 219.444258 220.587575|
|
||
| 59| 221.346407 222.552451| -2.205861 -2.300585| 0.862316 0.854077| 219.444258 220.587575|
|
||
| 60| 223.940505 225.130668| -2.498079 -2.603440| 0.777598 0.746349| 221.998004 223.187594|
|
||
| 61| 262.141145 263.814017| -2.468218 -2.669426| 0.680433 0.783148| 260.461689 261.723462|
|
||
| 62| 262.900177 264.554554| -2.835068 -3.158270| 0.690244 0.405653| 260.943288 263.273391|
|
||
| 63| 263.786680 264.968565| -1.690235 -1.749498| 0.910974 0.906172| 262.246919 263.383220|
|
||
| 64| 263.786680 264.968565| -1.690235 -1.749498| 0.910974 0.906172| 262.246919 263.383220|
|
||
| 65| 264.321307 265.496811| -1.706202 -1.761499| 0.856123 0.838355| 262.860587 264.020050|
|
||
| 66| 264.321307 265.496811| -1.706202 -1.761499| 0.856123 0.838355| 262.860587 264.020050|
|
||
| 67| 265.175653 266.374145| -1.742268 -1.861179| 0.886643 0.893341| 263.630884 264.711479|
|
||
| 68| 265.648456 266.835638| -1.790196 -1.890411| 0.882862 0.859046| 264.067961 265.211689|
|
||
| 69| 611.399988 611.730757| -0.953545 -0.957294| 0.967369 0.967122| 610.477558 610.804938|
|
||
| 70| 614.314204 614.646785| -1.065035 -1.069728| 0.959392 0.959051| 613.292418 613.620862|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.084987 eV
|
||
UG0W0 HOMO-LUMO gap : -0.084987 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.026891 au
|
||
RPA@UG0W0 correlation energy: -0.028463 au
|
||
GM@UG0W0 total energy : -1.052911 au
|
||
GM@UG0W0 correlation energy: -0.054482 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.019861 | 0.540435 |
|
||
| 2 | 0.024279 | 0.660663 |
|
||
| 3 | 0.327610 | 8.914733 |
|
||
| 4 | 0.333237 | 9.067831 |
|
||
| 5 | 0.456328 | 12.417313 |
|
||
| 6 | 0.458266 | 12.470052 |
|
||
| 7 | 0.583663 | 15.882289 |
|
||
| 8 | 0.589307 | 16.035869 |
|
||
| 9 | 0.589307 | 16.035869 |
|
||
| 10 | 0.597984 | 16.271981 |
|
||
| 11 | 0.597984 | 16.271981 |
|
||
| 12 | 0.610077 | 16.601031 |
|
||
| 13 | 0.651404 | 17.725601 |
|
||
| 14 | 0.653879 | 17.792965 |
|
||
| 15 | 0.836952 | 22.774624 |
|
||
| 16 | 0.836952 | 22.774624 |
|
||
| 17 | 0.847205 | 23.053614 |
|
||
| 18 | 0.847205 | 23.053614 |
|
||
| 19 | 0.921635 | 25.078957 |
|
||
| 20 | 0.953382 | 25.942850 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.540435 eV f = 0.0000 <S**2> = 0.0043
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.549085
|
||
1A -> 4B = -0.261060
|
||
2A -> 1B = 0.735378
|
||
2A -> 3B = -0.279813
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.660663 eV f = 0.0000 <S**2> = 1.9966
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.656486
|
||
1A -> 3B = 0.262731
|
||
2A -> 2B = 0.636855
|
||
2A -> 4B = 0.289107
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.914733 eV f = 0.0000 <S**2> = 0.2028
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.713157
|
||
1A -> 5B = -0.159783
|
||
2A -> 2B = -0.675093
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.067831 eV f = 0.0000 <S**2> = 0.2277
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.709902
|
||
1A -> 4B = 0.170386
|
||
2A -> 1B = 0.651145
|
||
2A -> 3B = 0.106872
|
||
2A -> 5B = 0.170724
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.417313 eV f = 0.0000 <S**2> = 1.0024
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.231167
|
||
1A -> 3B = 0.589403
|
||
2A -> 2B = -0.328896
|
||
2A -> 4B = 0.684636
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.470052 eV f = 0.0000 <S**2> = 0.9727
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.387684
|
||
1A -> 4B = 0.534968
|
||
2A -> 1B = 0.179229
|
||
2A -> 3B = 0.711943
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.882289 eV f = 0.0000 <S**2> = 0.9293
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.182593
|
||
1A -> 10B = -0.297551
|
||
2A -> 5B = 0.923589
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.035869 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.324517
|
||
1A -> 9B = -0.447809
|
||
2A -> 6B = -0.324980
|
||
2A -> 7B = 0.763824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.035869 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.447809
|
||
1A -> 9B = 0.324517
|
||
2A -> 6B = -0.763824
|
||
2A -> 7B = -0.324980
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.271981 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.192926
|
||
1A -> 7B = -0.712150
|
||
2A -> 8B = 0.315432
|
||
2A -> 9B = 0.592244
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.271981 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.712150
|
||
1A -> 7B = 0.192926
|
||
2A -> 8B = 0.592244
|
||
2A -> 9B = -0.315432
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.601031 eV f = 0.0000 <S**2> = 0.9321
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.120836
|
||
1A -> 5B = 0.904691
|
||
2A -> 2B = -0.162696
|
||
2A -> 10B = -0.354071
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.725601 eV f = 0.0000 <S**2> = 0.8837
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.746974
|
||
1A -> 5B = -0.141466
|
||
2A -> 4B = -0.644127
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.792965 eV f = 0.0000 <S**2> = 0.8848
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.101193
|
||
1A -> 4B = 0.767102
|
||
2A -> 3B = -0.618761
|
||
2A -> 5B = 0.128206
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.774624 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.650612
|
||
1A -> 7B = -0.173896
|
||
2A -> 8B = 0.653373
|
||
2A -> 9B = -0.345159
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.774624 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.173896
|
||
1A -> 7B = 0.650612
|
||
2A -> 8B = 0.345159
|
||
2A -> 9B = 0.653373
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.053614 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.830626
|
||
2A -> 6B = -0.544447
|
||
2A -> 7B = 0.111503
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.053614 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.830626
|
||
2A -> 6B = 0.111503
|
||
2A -> 7B = 0.544447
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.078957 eV f = 0.0000 <S**2> = 0.9950
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.354984
|
||
2A -> 10B = -0.926534
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 25.942850 eV f = 0.0000 <S**2> = 0.9952
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.945698
|
||
2A -> 5B = -0.296217
|
||
|
||
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 = -0.9984285321
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.469 seconds
|
||
|
||
Total CPU time for QuAcK = 17.793 seconds
|
||
|