2689 lines
196 KiB
Plaintext
2689 lines
196 KiB
Plaintext
206 significant shell pairs computed in 0.000113 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 2.878819 seconds
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|
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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 6.9919866642
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------------------
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Nuclear repulsion energy = 0.1430208677
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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
|
||
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
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.790 seconds
|
||
|
||
|
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Lowdin orthogonalization
|
||
|
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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 | -0.9933039745 | -0.6219534378 | 1.000000 |
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||
| 2 | -0.9991322235 | -0.6247831803 | 0.011242 |
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||
| 3 | -0.9997291301 | -0.6251469985 | 0.004575 |
|
||
| 4 | -0.9998088946 | -0.6252510382 | 0.001831 |
|
||
| 5 | -0.9998206080 | -0.6252903176 | 0.000727 |
|
||
| 6 | -0.9998223784 | -0.6253059205 | 0.000287 |
|
||
| 7 | -0.9998226484 | -0.6253121504 | 0.000113 |
|
||
| 8 | -0.9998226897 | -0.6253146330 | 0.000045 |
|
||
| 9 | -0.9998226961 | -0.6253156199 | 0.000018 |
|
||
| 10 | -0.9998226971 | -0.6253160116 | 0.000007 |
|
||
| 11 | -0.9998226972 | -0.6253161668 | 0.000003 |
|
||
| 12 | -0.9998226972 | -0.6253162283 | 0.000001 |
|
||
| 13 | -0.9998226972 | -0.6253162526 | 0.000000 |
|
||
| 14 | -0.9998226972 | -0.6253162623 | 0.000000 |
|
||
| 15 | -0.9998226972 | -0.6253162661 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.2857511361 au
|
||
One-electron a energy: -1.2857511361 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0006080833 au
|
||
Kinetic a energy: 1.0006080833 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2863592194 au
|
||
Potential a energy: -2.2863592194 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1429075711 au
|
||
Two-electron aa energy: 0.1429075711 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7682238372 au
|
||
Hartree aa energy: 0.7682238372 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6253162661 au
|
||
Exchange a energy: -0.6253162661 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1428435650 au
|
||
Nuclear repulsion: 0.1430208677 au
|
||
UHF energy: -0.9998226972 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.490391 eV
|
||
UHF LUMO a energy: 5.993815 eV
|
||
UHF HOMOa-LUMOa gap: 19.484206 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.886516 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 -0.70917448 0.72075275 -0.00022913 -0.09172169 -0.02251702
|
||
2 0.00347840 -0.00349840 -0.14713982 -0.18863999 0.01510871
|
||
3 0.00644896 -0.00445118 1.64802935 1.96745183 -0.25503010
|
||
4 0.00297077 -0.00082003 -1.26771196 -1.53965820 0.25507808
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00007879 -0.00010757 -0.05915018 0.07922288 -0.55041642
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00009490 0.00019445 0.21297249 -0.28519684 1.98880710
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00049502 -0.00058888 -0.11393263 0.15863028 -1.06926986
|
||
14 -0.00051253 0.00050739 -0.01571628 -0.01748073 0.00209359
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00051253 0.00050739 -0.01571628 -0.01748073 0.00209359
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00053115 0.00048919 -0.01511978 -0.01814981 0.00298048
|
||
20 -0.00078706 0.00057095 -0.17343526 -0.20964832 0.02463387
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00078706 0.00057095 -0.17343526 -0.20964832 0.02463387
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00078584 0.00056718 -0.17681443 -0.20565671 0.02115932
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00004000 -0.00005787 -0.03854694 0.05150734 -0.35944388
|
||
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 -0.00004000 -0.00005787 -0.03854694 0.05150734 -0.35944388
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00008971 -0.00012946 -0.08629613 0.11527327 -0.80397644
|
||
36 -0.70917536 -0.72075167 -0.00022898 0.09172159 -0.02251696
|
||
37 0.00347842 0.00349841 -0.14713983 0.18863998 0.01510861
|
||
38 0.00644902 0.00445129 1.64802946 -1.96745177 -0.25502918
|
||
39 0.00297058 0.00081978 -1.26771203 1.53965820 0.25507728
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00007882 -0.00010752 0.05915017 0.07922301 0.55041686
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00009499 0.00019430 -0.21297245 -0.28519730 -1.98880871
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00049512 -0.00058877 0.11393261 0.15863053 1.06927091
|
||
49 -0.00051253 -0.00050739 -0.01571628 0.01748073 0.00209359
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00051253 -0.00050739 -0.01571628 0.01748073 0.00209359
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00053116 -0.00048919 -0.01511978 0.01814981 0.00298047
|
||
55 -0.00078706 -0.00057096 -0.17343527 0.20964831 0.02463377
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00078706 -0.00057096 -0.17343527 0.20964831 0.02463377
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00078585 -0.00056718 -0.17681444 0.20565671 0.02115924
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00004001 -0.00005785 0.03854693 0.05150742 0.35944417
|
||
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 0.00004001 -0.00005785 0.03854693 0.05150742 0.35944417
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00008975 -0.00012940 0.08629611 0.11527346 0.80397709
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07944255
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02216063
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.29531155
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.40239914
|
||
5 -0.49019326 -0.17817731 -0.36671281 -0.35769480 0.00000000
|
||
6 0.17817731 -0.49019326 0.35769480 -0.36671281 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.45655286
|
||
8 1.76968470 0.64325172 1.32360201 1.29105267 0.00000000
|
||
9 -0.64325172 1.76968470 -1.29105267 1.32360201 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.64522756
|
||
11 -0.99720831 -0.36246907 -0.75648925 -0.73788605 0.00000000
|
||
12 0.36246907 -0.99720831 0.73788605 -0.75648925 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.02418278
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00092529
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00008914 0.00003240 -0.00006408 -0.00006250 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00092529
|
||
18 -0.00003240 0.00008914 0.00006250 -0.00006408 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00265782
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02304496
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00037410 -0.00013598 0.00026580 0.00025927 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02304496
|
||
24 0.00013598 -0.00037410 -0.00025927 0.00026580 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01524443
|
||
26 -0.71371210 -0.25942279 -0.53340527 -0.52028804 0.00000000
|
||
27 0.11601740 -0.31918175 0.23267989 -0.23854609 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.29537647
|
||
29 -0.31918175 -0.11601740 -0.23854609 -0.23267989 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.31920324 -0.11602521 -0.23853052 -0.23266470 0.00000000
|
||
32 0.25942279 -0.71371210 0.52028804 -0.53340527 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.29537647
|
||
34 0.11602521 -0.31920324 0.23266470 -0.23853052 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.66009362
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07944263
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02216067
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.29531192
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.40239943
|
||
40 -0.49019964 -0.17817963 0.36670782 0.35768993 0.00000000
|
||
41 0.17817963 -0.49019964 -0.35768993 0.36670782 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.45655224
|
||
43 1.76970776 0.64326010 -1.32358397 -1.29103508 0.00000000
|
||
44 -0.64326010 1.76970776 1.29103508 -1.32358397 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.64522530
|
||
46 -0.99722152 -0.36247387 0.75647911 0.73787617 0.00000000
|
||
47 0.36247387 -0.99722152 -0.73787617 0.75647911 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.02418161
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00092529
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00008914 -0.00003240 -0.00006408 -0.00006250 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00092529
|
||
53 0.00003240 -0.00008914 0.00006250 -0.00006408 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265782
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.02304500
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00037409 0.00013598 0.00026581 0.00025927 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.02304500
|
||
59 -0.00013598 0.00037409 -0.00025927 0.00026581 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01524446
|
||
61 -0.71372139 -0.25942616 0.53339800 0.52028095 0.00000000
|
||
62 0.11601891 -0.31918591 -0.23267671 0.23854284 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.29537606
|
||
64 -0.31918591 -0.11601891 0.23854284 0.23267671 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.31920740 -0.11602672 0.23852727 0.23266153 0.00000000
|
||
67 0.25942616 -0.71372139 -0.52028095 0.53339800 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.29537606
|
||
69 0.11602672 -0.31920740 -0.23266153 0.23852727 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66009271
|
||
11 12 13 14 15
|
||
1 2.05046217 2.05266958 0.07924502 0.00000000 0.00000000
|
||
2 0.94809015 0.91590573 0.05214661 0.00000000 0.00000000
|
||
3 -4.89222269 -4.74003137 -0.27012625 0.00000000 0.00000000
|
||
4 0.62965334 0.43016383 0.09418893 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.36232064 -0.82840275
|
||
6 0.00000000 0.00000000 0.00000000 -0.82840275 -1.36232064
|
||
7 -0.00525581 -0.01990873 -1.59702266 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.17158113 3.14474575
|
||
9 0.00000000 0.00000000 0.00000000 3.14474575 5.17158113
|
||
10 0.02538893 0.06938486 6.05013730 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.98391498 -0.59830106
|
||
12 0.00000000 0.00000000 0.00000000 -0.59830106 -0.98391498
|
||
13 0.08096752 -0.06777304 -1.12311192 0.00000000 0.00000000
|
||
14 0.04138528 0.04395019 0.00048810 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00046634 0.00028357
|
||
17 0.04138528 0.04395019 0.00048810 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00028357 0.00046634
|
||
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|
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50 0.00000000 -0.00000000 -0.93052252 -0.05458061 -0.79297747
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52 0.00000000 0.00000000 0.04726819 -0.80585613 -0.00532693
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53 -0.85621840 -0.14162648 -0.00000000 -0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.02302991 -0.39262750 -0.00259538
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56 0.00000000 0.00000000 0.45336719 0.02659265 0.38635307
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57 0.06900224 -0.41716058 0.00000000 0.00000000 0.00000000
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58 -0.00000000 0.00000000 -0.02302991 0.39262750 0.00259538
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59 0.41716058 0.06900224 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00010058 -0.00060806 0.00000000 0.00000000 0.00000000
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62 0.00027193 0.00004498 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.00000021 0.00000361 0.00000002
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64 0.00004498 -0.00027193 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 -0.00000417 -0.00000024 -0.00000362
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66 0.00004401 -0.00026604 0.00000000 0.00000000 0.00000000
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67 0.00060806 0.00010058 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000021 -0.00000361 -0.00000002
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69 0.00026604 0.00004401 0.00000000 0.00000000 0.00000000
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70 0.00000000 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 0.14128687 0.18732981
|
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2 0.00000000 0.00000000 0.00000000 -0.06519257 -0.08778540
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3 0.00000000 0.00000000 0.00000000 -0.03669771 -0.04302518
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4 0.00000000 0.00000000 0.00000000 -0.05922230 -0.08456796
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5 0.00000000 0.00020968 0.00095935 0.00000000 0.00000000
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6 0.00000000 0.00095935 -0.00020968 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.00527016 -0.01693844
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8 0.00000000 -0.00045208 -0.00206841 0.00000000 0.00000000
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9 0.00000000 -0.00206841 0.00045208 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00940560 0.03953739
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11 0.00000000 0.00011613 0.00053132 0.00000000 0.00000000
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12 0.00000000 0.00053132 -0.00011613 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 -0.00227676 -0.01069694
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14 0.80721699 0.00000000 -0.00000000 0.43458521 -0.43020382
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15 0.00723012 0.00000000 -0.00000000 0.00000000 0.00000000
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16 -0.00000000 -0.18530646 -0.84784031 0.00000000 0.00000000
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17 -0.80721699 0.00000000 0.00000000 0.43458521 -0.43020382
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18 -0.00000000 -0.84784031 0.18530646 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 -0.86338518 0.86809202
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20 -0.39329077 0.00000000 0.00000000 -0.21277885 0.20812643
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21 -0.00352264 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.09028547 0.41308686 0.00000000 0.00000000
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23 0.39329077 0.00000000 0.00000000 -0.21277885 0.20812643
|
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24 0.00000000 0.41308686 -0.09028547 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.41995964 -0.42518405
|
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26 0.00000000 0.00014578 0.00066698 0.00000000 0.00000000
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27 0.00000000 0.00029828 -0.00006519 0.00000000 0.00000000
|
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28 -0.00000368 0.00000000 0.00000000 -0.00120257 -0.00587840
|
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29 0.00000000 0.00006519 0.00029828 0.00000000 0.00000000
|
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30 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00006677 0.00030551 0.00000000 0.00000000
|
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32 0.00000000 0.00066698 -0.00014578 0.00000000 0.00000000
|
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33 0.00000368 0.00000000 0.00000000 -0.00120257 -0.00587840
|
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34 0.00000000 0.00030551 -0.00006677 0.00000000 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 -0.00247200 -0.01353668
|
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36 0.00000000 0.00000000 0.00000000 0.14124871 -0.18735865
|
||
37 0.00000000 0.00000000 0.00000000 -0.06517468 0.08779870
|
||
38 0.00000000 0.00000000 0.00000000 -0.03668896 0.04303269
|
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39 0.00000000 0.00000000 0.00000000 -0.05920507 0.08458005
|
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40 0.00000000 -0.00021083 -0.00096460 0.00000000 0.00000000
|
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41 0.00000000 -0.00096460 0.00021083 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00526673 -0.01693949
|
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43 0.00000000 0.00045449 0.00207945 0.00000000 0.00000000
|
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44 0.00000000 0.00207945 -0.00045449 0.00000000 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 -0.00939762 0.03953921
|
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46 0.00000000 -0.00011678 -0.00053431 0.00000000 0.00000000
|
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47 0.00000000 -0.00053431 0.00011678 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00227458 -0.01069740
|
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49 -0.68673865 0.00000000 0.00000000 0.43467291 0.43011521
|
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50 -0.00615101 0.00000000 -0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.18424080 -0.84296454 0.00000000 0.00000000
|
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52 0.68673865 0.00000000 0.00000000 0.43467291 0.43011521
|
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53 0.00000000 -0.84296454 0.18424080 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 -0.86356215 -0.86791597
|
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55 0.33459157 0.00000000 0.00000000 -0.21282127 -0.20808305
|
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56 0.00299688 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.08976627 0.41071133 0.00000000 0.00000000
|
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58 -0.33459157 0.00000000 0.00000000 -0.21282127 -0.20808305
|
||
59 -0.00000000 0.41071133 -0.08976627 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.42004633 0.42509842
|
||
61 0.00000000 -0.00014653 -0.00067043 0.00000000 0.00000000
|
||
62 0.00000000 -0.00029982 0.00006553 0.00000000 0.00000000
|
||
63 -0.00000314 0.00000000 0.00000000 0.00120138 -0.00587862
|
||
64 0.00000000 -0.00006553 -0.00029982 0.00000000 0.00000000
|
||
65 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00006710 -0.00030701 0.00000000 0.00000000
|
||
67 0.00000000 -0.00067043 0.00014653 0.00000000 0.00000000
|
||
68 0.00000314 0.00000000 0.00000000 0.00120138 -0.00587862
|
||
69 0.00000000 -0.00030701 0.00006710 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00246929 -0.01353712
|
||
61 62 63 64 65
|
||
1 -10.47928854 -10.34663426 -1.32145283 0.00000000 0.00000000
|
||
2 2.37901199 2.33114942 0.28167834 0.00000000 0.00000000
|
||
3 6.91253876 6.85734382 0.92172281 0.00000000 0.00000000
|
||
4 2.79483253 2.71480159 0.32542032 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.79040527 -0.55885113
|
||
6 0.00000000 0.00000000 0.00000000 0.55885113 -0.79040527
|
||
7 -0.09228214 0.13585184 0.92693737 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.23217448 3.69937646
|
||
9 0.00000000 0.00000000 0.00000000 -3.69937646 5.23217448
|
||
10 0.70152866 -1.01057607 -6.24212602 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.38612720 -0.27300884
|
||
12 0.00000000 0.00000000 0.00000000 0.27300884 -0.38612721
|
||
13 -0.03226728 0.05168999 0.45111134 0.00000000 0.00000000
|
||
14 0.41705344 0.40847890 0.05299293 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00030684 -0.00021695
|
||
17 0.41705344 0.40847890 0.05299293 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00021695 -0.00030684
|
||
19 0.40494551 0.42210047 0.05530611 0.00000000 0.00000000
|
||
20 -0.68876423 -0.67458931 -0.09374133 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00024524 0.00017340
|
||
23 -0.68876423 -0.67458931 -0.09374133 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00017340 0.00024524
|
||
25 -0.67769407 -0.68706291 -0.09528402 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.93487160 -2.07508273
|
||
27 0.00000000 0.00000000 0.00000000 0.92800521 -1.31251448
|
||
28 -0.18278223 0.26166010 1.57158765 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.31251448 -0.92800521
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.31247656 -0.92797840
|
||
32 0.00000000 0.00000000 0.00000000 2.07508273 -2.93487160
|
||
33 -0.18278223 0.26166010 1.57158765 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.92797840 -1.31247656
|
||
35 -0.40677288 0.58290039 3.51398956 0.00000000 0.00000000
|
||
36 -10.48018188 10.34573275 -1.32143075 0.00000000 0.00000000
|
||
37 2.37921321 -2.33094472 0.28167355 0.00000000 0.00000000
|
||
38 6.91313096 -6.85674926 0.92170776 0.00000000 0.00000000
|
||
39 2.79506687 -2.71456111 0.32541473 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.79043813 -0.55887437
|
||
41 0.00000000 0.00000000 0.00000000 0.55887437 -0.79043813
|
||
42 0.09227123 0.13586125 -0.92694071 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 5.23239089 3.69952947
|
||
44 0.00000000 0.00000000 0.00000000 -3.69952947 5.23239089
|
||
45 -0.70144666 -1.01064625 6.24214694 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.38614328 -0.27302021
|
||
47 0.00000000 0.00000000 0.00000000 0.27302021 -0.38614328
|
||
48 0.03226323 0.05169348 -0.45111303 0.00000000 0.00000000
|
||
49 0.41708872 -0.40844303 0.05299203 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00030682 0.00021694
|
||
52 0.41708872 -0.40844303 0.05299203 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00021694 0.00030682
|
||
54 0.40498197 -0.42206564 0.05530515 0.00000000 0.00000000
|
||
55 -0.68882249 0.67453008 -0.09373983 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00024523 -0.00017339
|
||
58 -0.68882249 0.67453008 -0.09373983 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00017339 -0.00024523
|
||
60 -0.67775342 0.68700463 -0.09528247 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.93499285 -2.07516846
|
||
62 0.00000000 0.00000000 0.00000000 0.92804355 -1.31256871
|
||
63 0.18276094 0.26167830 -1.57159283 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.31256871 -0.92804355
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.31253079 -0.92801674
|
||
67 0.00000000 0.00000000 0.00000000 2.07516846 -2.93499285
|
||
68 0.18276094 0.26167830 -1.57159283 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.92801674 -1.31253079
|
||
70 0.40672547 0.58294092 -3.51400115 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.77053052 54.10242809 54.27146441
|
||
2 0.00000000 0.00000000 -0.33820734 -26.23074425 -26.28715941
|
||
3 0.00000000 0.00000000 -1.29079834 -31.86558864 -32.05692440
|
||
4 0.00000000 0.00000000 -0.40332485 -15.25553001 -15.18839929
|
||
5 -0.28134730 0.93632428 0.00000000 0.00000000 0.00000000
|
||
6 -0.93632428 -0.28134730 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.03690092 -0.04575210 0.09173194
|
||
8 1.85361610 -6.16883745 0.00000000 0.00000000 0.00000000
|
||
9 6.16883745 1.85361610 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.59787348 0.16842523 -0.34079151
|
||
11 -0.13770699 0.45828910 0.00000000 0.00000000 0.00000000
|
||
12 -0.45828910 -0.13770699 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.51945167 -0.05102997 0.08364276
|
||
14 0.00000000 0.00000000 -0.07900056 3.50441244 3.51815930
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00010828 -0.00036036 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.07900056 3.50441244 3.51815930
|
||
18 0.00036036 0.00010828 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.09028302 3.51231492 3.50792937
|
||
20 0.00000000 0.00000000 0.13215777 3.27325255 3.28233195
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00008664 0.00028835 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.13215777 3.27325255 3.28233195
|
||
24 -0.00028835 -0.00008664 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.14186433 3.25902202 3.30038300
|
||
26 -1.03865315 3.45663941 0.00000000 0.00000000 0.00000000
|
||
27 -1.54585614 -0.46449981 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.63936446 -0.03105844 0.06584951
|
||
29 -0.46449981 1.54585614 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.46451304 1.54590016 0.00000000 0.00000000 0.00000000
|
||
32 -3.45663941 -1.03865315 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.63936446 -0.03105844 0.06584951
|
||
34 -1.54590016 -0.46451304 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.66733407 -0.07177605 0.15017453
|
||
36 0.00000000 0.00000000 -1.77052691 54.10251290 -54.27137989
|
||
37 0.00000000 0.00000000 0.33820647 -26.23078532 26.28711843
|
||
38 0.00000000 0.00000000 1.29079614 -31.86563874 32.05687462
|
||
39 0.00000000 0.00000000 0.40332379 -15.25555374 15.18837546
|
||
40 0.28133585 -0.93628617 0.00000000 0.00000000 0.00000000
|
||
41 0.93628618 0.28133585 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.03689773 0.04575196 0.09173201
|
||
43 -1.85354027 6.16858511 0.00000000 0.00000000 0.00000000
|
||
44 -6.16858511 -1.85354027 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.59785183 -0.16842471 -0.34079176
|
||
46 0.13770140 -0.45827048 0.00000000 0.00000000 0.00000000
|
||
47 0.45827048 0.13770140 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.51945012 0.05102984 0.08364284
|
||
49 0.00000000 0.00000000 0.07900041 3.50441794 -3.51815382
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00010829 -0.00036038 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.07900041 3.50441794 -3.51815382
|
||
53 0.00036038 0.00010829 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.09028289 3.51232040 -3.50792388
|
||
55 0.00000000 0.00000000 -0.13215756 3.27325768 -3.28232684
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00008665 0.00028836 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.13215756 3.27325768 -3.28232684
|
||
59 -0.00028836 -0.00008665 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.14186413 3.25902718 -3.30037791
|
||
61 1.03861062 -3.45649786 0.00000000 0.00000000 0.00000000
|
||
62 1.54579284 0.46448079 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.63935900 0.03105834 0.06584956
|
||
64 0.46448079 -1.54579284 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.46449402 -1.54583686 0.00000000 0.00000000 0.00000000
|
||
67 3.45649786 1.03861062 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.63935900 0.03105834 0.06584956
|
||
69 1.54583686 0.46449402 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.66732187 0.07177583 0.15017464
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49317661 -0.53572853 -0.08247317 0.02229240 0.01353833
|
||
2 0.01393262 -0.01439214 0.23495388 0.27480552 -0.03908729
|
||
3 -0.54440205 0.55152637 -1.93583060 -2.26408630 0.38635297
|
||
4 0.59252534 -0.64282422 1.13931477 1.43080087 -0.28853648
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
61 62 63 64 65
|
||
1 -10.29195745 -10.25763880 -2.32566150 0.00000000 0.00000000
|
||
2 2.33352196 2.30881472 0.50877097 0.00000000 0.00000000
|
||
3 6.77003510 6.77934588 1.58033209 0.00000000 0.00000000
|
||
4 2.74997475 2.69673929 0.59414784 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.78193420 -0.54868584
|
||
6 0.00000000 0.00000000 0.00000000 0.54868584 -0.78193420
|
||
7 -0.17887402 0.17457120 0.90141529 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.21414402 3.65878231
|
||
9 0.00000000 0.00000000 0.00000000 -3.65878231 5.21414402
|
||
10 1.29403051 -1.26523108 -6.10858640 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.38428626 -0.26965496
|
||
12 0.00000000 0.00000000 0.00000000 0.26965496 -0.38428626
|
||
13 -0.07520701 0.07187686 0.44264314 0.00000000 0.00000000
|
||
14 0.41090299 0.40610562 0.09328075 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00030447 -0.00021364
|
||
17 0.41090299 0.40610562 0.09328075 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00021364 -0.00030447
|
||
19 0.39884874 0.41899941 0.09442251 0.00000000 0.00000000
|
||
20 -0.66962011 -0.66205125 -0.15827270 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00024245 0.00017013
|
||
23 -0.66962011 -0.66205125 -0.15827270 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00017013 0.00024245
|
||
25 -0.65862536 -0.67392498 -0.15873862 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.92654252 -2.05356468
|
||
27 0.00000000 0.00000000 0.00000000 0.91838204 -1.30878960
|
||
28 -0.33208304 0.32503817 1.53831270 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.30878960 -0.91838204
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.30875252 -0.91835602
|
||
32 0.00000000 0.00000000 0.00000000 2.05356468 -2.92654252
|
||
33 -0.33208304 0.32503817 1.53831270 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.91835602 -1.30875252
|
||
35 -0.74063764 0.72471437 3.43977601 0.00000000 0.00000000
|
||
36 -10.29306710 10.25654001 -2.32560318 0.00000000 0.00000000
|
||
37 2.33377163 -2.30856549 0.50875804 0.00000000 0.00000000
|
||
38 6.77076870 -6.77862338 1.58029310 0.00000000 0.00000000
|
||
39 2.75026638 -2.69644555 0.59413274 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.78197200 -0.54871237
|
||
41 0.00000000 0.00000000 0.00000000 0.54871237 -0.78197200
|
||
42 0.17885674 0.17459492 -0.90141823 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 5.21439478 3.65895827
|
||
44 0.00000000 0.00000000 0.00000000 -3.65895827 5.21439478
|
||
45 -1.29390403 -1.26540061 6.10860435 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.38430487 -0.26966801
|
||
47 0.00000000 0.00000000 0.00000000 0.26966801 -0.38430487
|
||
48 0.07520004 0.07188714 -0.44264469 0.00000000 0.00000000
|
||
49 0.41094694 -0.40606176 0.09327842 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00030445 0.00021363
|
||
52 0.41094694 -0.40606176 0.09327842 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00021363 0.00030445
|
||
54 0.39889410 -0.41895685 0.09442006 0.00000000 0.00000000
|
||
55 -0.66969177 0.66197980 -0.15826888 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00024244 -0.00017012
|
||
58 -0.66969177 0.66197980 -0.15826888 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00017012 -0.00024244
|
||
60 -0.65869832 0.67385472 -0.15873470 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.92668311 -2.05366333
|
||
62 0.00000000 0.00000000 0.00000000 0.91842616 -1.30885248
|
||
63 0.33205046 0.32508153 -1.53831710 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.30885248 -0.91842616
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.30881539 -0.91840014
|
||
67 0.00000000 0.00000000 0.00000000 2.05366333 -2.92668311
|
||
68 0.33205046 0.32508153 -1.53831710 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.91840014 -1.30881539
|
||
70 0.74056503 0.72481112 -3.43978588 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.17867165 54.10419434 54.27326129
|
||
2 0.00000000 0.00000000 -0.42944062 -26.23094327 -26.28736895
|
||
3 0.00000000 0.00000000 -1.55721914 -31.86591387 -32.05726882
|
||
4 0.00000000 0.00000000 -0.51155275 -15.25615785 -15.18904592
|
||
5 -0.28474508 0.92186738 0.00000000 0.00000000 0.00000000
|
||
6 -0.92186738 -0.28474508 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.01761304 -0.04574936 0.09171826
|
||
8 1.88966532 -6.11782588 0.00000000 0.00000000 0.00000000
|
||
9 6.11782588 1.88966532 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.51328831 0.16841768 -0.34075815
|
||
11 -0.14019809 0.45389386 0.00000000 0.00000000 0.00000000
|
||
12 -0.45389386 -0.14019809 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.51319547 -0.05102566 0.08362932
|
||
14 0.00000000 0.00000000 -0.09546271 3.50431641 3.51806572
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00010961 -0.00035485 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.09546271 3.50431641 3.51806572
|
||
18 0.00035485 0.00010961 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10714009 3.51222371 3.50783109
|
||
20 0.00000000 0.00000000 0.15731769 3.27301112 3.28209447
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00008747 0.00028318 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.15731769 3.27301112 3.28209447
|
||
24 -0.00028318 -0.00008747 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.16738538 3.25877828 3.30014506
|
||
26 -1.05949963 3.43014936 0.00000000 0.00000000 0.00000000
|
||
27 -1.53400943 -0.47382264 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.61892465 -0.03105712 0.06584444
|
||
29 -0.47382264 1.53400943 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.47383587 1.53405226 0.00000000 0.00000000 0.00000000
|
||
32 -3.43014936 -1.05949963 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.61892465 -0.03105712 0.06584444
|
||
34 -1.53405226 -0.47383587 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.62168991 -0.07177435 0.15016352
|
||
36 0.00000000 0.00000000 -2.17866451 54.10428231 -54.27317361
|
||
37 0.00000000 0.00000000 0.42943895 -26.23098587 26.28732644
|
||
38 0.00000000 0.00000000 1.55721464 -31.86596584 32.05721719
|
||
39 0.00000000 0.00000000 0.51155074 -15.25618247 15.18902120
|
||
40 0.28473161 -0.92182377 0.00000000 0.00000000 0.00000000
|
||
41 0.92182377 0.28473161 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.01760947 0.04574922 0.09171833
|
||
43 -1.88957545 6.11753492 0.00000000 0.00000000 0.00000000
|
||
44 -6.11753492 -1.88957545 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.51326392 -0.16841714 -0.34075841
|
||
46 0.14019146 -0.45387242 0.00000000 0.00000000 0.00000000
|
||
47 0.45387242 0.14019146 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.51319373 0.05102553 0.08362940
|
||
49 0.00000000 0.00000000 0.09546241 3.50432211 -3.51806005
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00010961 -0.00035487 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.09546241 3.50432211 -3.51806005
|
||
53 0.00035487 0.00010961 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.10713982 3.51222939 -3.50782539
|
||
55 0.00000000 0.00000000 -0.15731726 3.27301644 -3.28208917
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00008747 0.00028320 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.15731726 3.27301644 -3.28208917
|
||
59 -0.00028320 -0.00008747 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.16738497 3.25878363 -3.30013978
|
||
61 1.05944919 -3.42998604 0.00000000 0.00000000 0.00000000
|
||
62 1.53393639 0.47380008 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.61891849 0.03105701 0.06584448
|
||
64 0.47380008 -1.53393639 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.47381331 -1.53397922 0.00000000 0.00000000 0.00000000
|
||
67 3.42998604 1.05944919 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.61891849 0.03105701 0.06584448
|
||
69 1.53397922 0.47381331 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.62167615 0.07177411 0.15016362
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50417326
|
||
2 -0.49576272
|
||
3 0.22026864
|
||
4 0.26404358
|
||
5 0.45565223
|
||
6 0.47526712
|
||
7 0.47526712
|
||
8 0.48147244
|
||
9 0.48147244
|
||
10 0.52869910
|
||
11 1.12512327
|
||
12 1.13037205
|
||
13 1.78288347
|
||
14 1.82051246
|
||
15 1.82051246
|
||
16 1.83069666
|
||
17 1.83069666
|
||
18 1.89581426
|
||
19 2.06815720
|
||
20 2.06815720
|
||
21 2.06821185
|
||
22 2.06821185
|
||
23 2.06821473
|
||
24 2.06821473
|
||
25 2.06825656
|
||
26 2.06825656
|
||
27 2.06958232
|
||
28 2.07328530
|
||
29 3.05488773
|
||
30 3.06234060
|
||
31 4.38780566
|
||
32 4.42569935
|
||
33 4.42569935
|
||
34 4.43612209
|
||
35 4.43612209
|
||
36 4.50326730
|
||
37 6.05512477
|
||
38 6.05512477
|
||
39 6.05512581
|
||
40 6.05512581
|
||
41 6.05512952
|
||
42 6.05512952
|
||
43 6.05512971
|
||
44 6.05512971
|
||
45 6.05513542
|
||
46 6.05513542
|
||
47 6.05513558
|
||
48 6.05513558
|
||
49 6.05517988
|
||
50 6.05523071
|
||
51 8.12099242
|
||
52 8.12099242
|
||
53 8.12101540
|
||
54 8.12101540
|
||
55 8.12101671
|
||
56 8.12101671
|
||
57 8.12102887
|
||
58 8.12102887
|
||
59 8.12173689
|
||
60 8.12276828
|
||
61 9.63808942
|
||
62 9.64081277
|
||
63 9.67944652
|
||
64 9.69778451
|
||
65 9.69778451
|
||
66 9.70291924
|
||
67 9.70291924
|
||
68 9.73869244
|
||
69 22.37308827
|
||
70 22.48836532
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03257887
|
||
2 0.06209309
|
||
3 0.34357113
|
||
4 0.36368820
|
||
5 0.52160810
|
||
6 0.54146475
|
||
7 0.54146475
|
||
8 0.54796735
|
||
9 0.54796735
|
||
10 0.59826429
|
||
11 1.22030621
|
||
12 1.22500217
|
||
13 1.85300561
|
||
14 1.88957162
|
||
15 1.88957162
|
||
16 1.89948537
|
||
17 1.89948537
|
||
18 1.96265773
|
||
19 2.11297875
|
||
20 2.11297875
|
||
21 2.11301902
|
||
22 2.11301902
|
||
23 2.11302132
|
||
24 2.11302132
|
||
25 2.11304702
|
||
26 2.11304702
|
||
27 2.11446579
|
||
28 2.11820897
|
||
29 3.13058430
|
||
30 3.13799041
|
||
31 4.43675792
|
||
32 4.47400999
|
||
33 4.47400999
|
||
34 4.48425556
|
||
35 4.48425556
|
||
36 4.55033577
|
||
37 6.08684573
|
||
38 6.08684573
|
||
39 6.08684590
|
||
40 6.08684590
|
||
41 6.08685033
|
||
42 6.08685033
|
||
43 6.08685050
|
||
44 6.08685050
|
||
45 6.08685698
|
||
46 6.08685698
|
||
47 6.08685715
|
||
48 6.08685715
|
||
49 6.08690124
|
||
50 6.08694888
|
||
51 8.16516437
|
||
52 8.16516437
|
||
53 8.16518569
|
||
54 8.16518569
|
||
55 8.16518681
|
||
56 8.16518681
|
||
57 8.16519725
|
||
58 8.16519725
|
||
59 8.16590980
|
||
60 8.16692115
|
||
61 9.69955598
|
||
62 9.70204560
|
||
63 9.72326047
|
||
64 9.74088457
|
||
65 9.74088457
|
||
66 9.74596186
|
||
67 9.74596186
|
||
68 9.78204413
|
||
69 22.38509906
|
||
70 22.50040478
|
||
|
||
Total CPU time for UHF = 1.324 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.745 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 | 0.733659 | 19.963889 |
|
||
| 2 | 0.739400 | 20.120103 |
|
||
| 3 | 0.791562 | 21.539498 |
|
||
| 4 | 0.796927 | 21.685487 |
|
||
| 5 | 0.972030 | 26.450272 |
|
||
| 6 | 0.977495 | 26.598993 |
|
||
| 7 | 0.977495 | 26.598993 |
|
||
| 8 | 0.978338 | 26.621944 |
|
||
| 9 | 0.978338 | 26.621944 |
|
||
| 10 | 0.981440 | 26.706348 |
|
||
| 11 | 1.040370 | 28.309903 |
|
||
| 12 | 1.040370 | 28.309903 |
|
||
| 13 | 1.044367 | 28.418665 |
|
||
| 14 | 1.044367 | 28.418665 |
|
||
| 15 | 1.071795 | 29.165023 |
|
||
| 16 | 1.072171 | 29.175253 |
|
||
| 17 | 1.627700 | 44.291981 |
|
||
| 18 | 1.628098 | 44.302814 |
|
||
| 19 | 1.704517 | 46.382271 |
|
||
| 20 | 1.704947 | 46.393981 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.719253 0.886516| 0.016118 -0.689922| 0.964717 0.984150| -13.703704 0.207529|
|
||
| 2| -13.490391 1.689639| 0.008571 -0.819089| 0.964411 0.980985| -13.482125 0.886125|
|
||
| 3| 5.993815 9.349047| -0.152152 -1.054118| 0.994100 0.967995| 5.842560 8.328666|
|
||
| 4| 7.184992 9.896460| -0.136187 -0.904460| 0.994914 0.971690| 7.049497 9.017605|
|
||
| 5| 12.398929 14.193679| -0.268449 -0.559913| 0.991185 0.978424| 12.132846 13.645847|
|
||
| 6| 12.932677 14.734006| -0.281242 -0.562581| 0.990894 0.978959| 12.653996 14.183263|
|
||
| 7| 12.932677 14.734006| -0.281242 -0.562581| 0.990894 0.978959| 12.653996 14.183263|
|
||
| 8| 13.101532 14.910951| -0.286416 -0.570760| 0.990722 0.978551| 12.817773 14.352434|
|
||
| 9| 13.101532 14.910951| -0.286416 -0.570760| 0.990722 0.978551| 12.817773 14.352434|
|
||
| 10| 14.386635 16.279601| -0.328419 -0.663612| 0.989230 0.971175| 14.061754 15.635118|
|
||
| 11| 30.616164 33.206223| -0.548457 -0.450120| 0.815847 0.613265| 30.168707 32.930180|
|
||
| 12| 30.758990 33.334007| -0.570053 -0.494218| 0.834473 0.646996| 30.283296 33.014250|
|
||
| 13| 48.514730 50.422851| -0.771135 -0.929463| 0.944980 0.928679| 47.786024 49.559678|
|
||
| 14| 49.538667 51.417863| -0.836251 -1.026620| 0.949047 0.933218| 48.745026 50.459802|
|
||
| 15| 49.538667 51.417863| -0.836251 -1.026620| 0.949047 0.933218| 48.745026 50.459802|
|
||
| 16| 49.815794 51.687630| -0.851792 -1.047377| 0.947705 0.931963| 49.008547 50.711514|
|
||
| 17| 49.815794 51.687630| -0.851792 -1.047377| 0.947705 0.931963| 49.008547 50.711514|
|
||
| 18| 51.587734 53.406637| -0.955312 -1.050198| 0.792870 0.497067| 50.830295 52.884618|
|
||
| 19| 56.277424 57.497080| -0.567344 -0.658742| 0.942449 0.945426| 55.742731 56.874289|
|
||
| 20| 56.277424 57.497080| -0.567344 -0.658742| 0.942449 0.945426| 55.742731 56.874289|
|
||
| 21| 56.278911 57.498176| -0.556559 -0.656522| 0.955799 0.951037| 55.746953 56.873799|
|
||
| 22| 56.278911 57.498176| -0.556559 -0.656522| 0.955799 0.951037| 55.746953 56.873799|
|
||
| 23| 56.278989 57.498239| -0.556059 -0.655983| 0.955768 0.951001| 55.747526 56.874398|
|
||
| 24| 56.278989 57.498239| -0.556059 -0.655983| 0.955768 0.951001| 55.747526 56.874398|
|
||
| 25| 56.280128 57.498938| -0.560402 -0.653039| 0.943962 0.945658| 55.751129 56.881386|
|
||
| 26| 56.280128 57.498938| -0.560402 -0.653039| 0.943962 0.945658| 55.751129 56.881386|
|
||
| 27| 56.316203 57.537545| -0.585819 -0.661436| 0.898898 0.938601| 55.789612 56.916720|
|
||
| 28| 56.416967 57.639402| -0.578186 -0.663154| 0.909363 0.939488| 55.891185 57.016376|
|
||
| 29| 83.127729 85.187538| 0.508750 0.342690| 0.693717 0.700987| 83.480658 85.427759|
|
||
| 30| 83.330532 85.389068| 0.502431 0.320509| 0.696057 0.699823| 83.680253 85.613367|
|
||
| 31| 119.398274 120.730332| -0.598600 -0.628800| 0.860069 0.881775| 118.883436 120.175872|
|
||
| 32| 120.429413 121.744013| -0.707843 -0.717284| 0.773197 0.809764| 119.882111 121.163182|
|
||
| 33| 120.429413 121.744013| -0.707843 -0.717284| 0.773197 0.809764| 119.882111 121.163182|
|
||
| 34| 120.713031 122.022809| -0.655553 -0.762028| 0.674594 0.844231| 120.270799 121.379482|
|
||
| 35| 120.713031 122.022809| -0.655553 -0.762028| 0.674594 0.844231| 120.270799 121.379482|
|
||
| 36| 122.540145 123.820943| -0.766431 -0.818703| 0.796802 0.840509| 121.929451 123.132816|
|
||
| 37| 164.768338 165.631509| -0.760512 -0.798909| 0.959801 0.957855| 164.038397 164.866270|
|
||
| 38| 164.768338 165.631509| -0.760512 -0.798909| 0.959801 0.957855| 164.038397 164.866270|
|
||
| 39| 164.768366 165.631513| -0.760583 -0.798909| 0.959795 0.957855| 164.038362 164.866275|
|
||
| 40| 164.768366 165.631513| -0.760583 -0.798909| 0.959795 0.957855| 164.038362 164.866275|
|
||
| 41| 164.768467 165.631634| -0.760952 -0.799362| 0.960082 0.957960| 164.037891 164.865877|
|
||
| 42| 164.768467 165.631634| -0.760952 -0.799362| 0.960082 0.957960| 164.037891 164.865877|
|
||
| 43| 164.768472 165.631639| -0.760953 -0.799361| 0.960082 0.957960| 164.037895 164.865882|
|
||
| 44| 164.768472 165.631639| -0.760953 -0.799361| 0.960082 0.957960| 164.037895 164.865882|
|
||
| 45| 164.768627 165.631815| -0.761198 -0.799629| 0.960110 0.957990| 164.037793 164.865779|
|
||
| 46| 164.768627 165.631815| -0.761198 -0.799629| 0.960110 0.957990| 164.037793 164.865779|
|
||
| 47| 164.768632 165.631820| -0.761198 -0.799629| 0.960110 0.957990| 164.037798 164.865784|
|
||
| 48| 164.768632 165.631820| -0.761198 -0.799629| 0.960110 0.957990| 164.037798 164.865784|
|
||
| 49| 164.769837 165.633019| -0.760063 -0.798628| 0.959755 0.957789| 164.040363 164.868102|
|
||
| 50| 164.771220 165.634316| -0.760204 -0.798747| 0.959747 0.957804| 164.041617 164.869272|
|
||
| 51| 220.983460 222.185440| -2.221838 -2.315883| 0.866559 0.859603| 219.058106 220.194699|
|
||
| 52| 220.983460 222.185440| -2.221838 -2.315883| 0.866559 0.859603| 219.058106 220.194699|
|
||
| 53| 220.984085 222.186020| -2.228939 -2.323297| 0.867280 0.860703| 219.050971 220.186352|
|
||
| 54| 220.984085 222.186020| -2.228939 -2.323297| 0.867280 0.860703| 219.050971 220.186352|
|
||
| 55| 220.984121 222.186050| -2.228925 -2.323283| 0.867279 0.860702| 219.051020 220.186396|
|
||
| 56| 220.984121 222.186050| -2.228925 -2.323283| 0.867279 0.860702| 219.051020 220.186396|
|
||
| 57| 220.984451 222.186334| -2.221874 -2.315930| 0.866582 0.859652| 219.059015 220.195441|
|
||
| 58| 220.984451 222.186334| -2.221874 -2.315930| 0.866582 0.859652| 219.059015 220.195441|
|
||
| 59| 221.003718 222.205724| -2.222433 -2.323777| 0.858359 0.838905| 219.096072 220.256297|
|
||
| 60| 221.031783 222.233244| -2.224312 -2.316828| 0.863255 0.851143| 219.111634 220.261292|
|
||
| 61| 262.265772 263.938362| -2.738900 -2.838490| 0.888334 0.887292| 259.832713 261.419794|
|
||
| 62| 262.339878 264.006108| -2.733739 -2.857932| 0.887994 0.885803| 259.912334 261.474543|
|
||
| 63| 263.391156 264.583394| -1.674139 -1.785879| 0.930187 0.924895| 261.833893 262.931643|
|
||
| 64| 263.890158 265.062970| -1.698276 -1.766015| 0.929217 0.926016| 262.312091 263.427612|
|
||
| 65| 263.890158 265.062970| -1.698276 -1.766015| 0.929217 0.926016| 262.312091 263.427612|
|
||
| 66| 264.029881 265.201130| -1.708045 -1.776104| 0.928563 0.925331| 262.443853 263.557647|
|
||
| 67| 264.029881 265.201130| -1.708045 -1.776104| 0.928563 0.925331| 262.443853 263.557647|
|
||
| 68| 265.003319 266.182979| -1.803797 -1.894778| 0.914675 0.912316| 263.353432 264.454343|
|
||
| 69| 608.802741 609.129572| -0.928204 -0.931848| 0.968030 0.967784| 607.904213 608.227744|
|
||
| 70| 611.939590 612.267200| -1.049900 -1.054541| 0.959026 0.958683| 610.932708 611.256230|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.207529 eV
|
||
UG0W0 HOMO-LUMO gap : 0.207529 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028112 au
|
||
RPA@UG0W0 correlation energy: -0.028289 au
|
||
GM@UG0W0 total energy : -1.053970 au
|
||
GM@UG0W0 correlation energy: -0.054147 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023983 | 0.652599 |
|
||
| 2 | 0.024140 | 0.656874 |
|
||
| 3 | 0.369604 | 10.057424 |
|
||
| 4 | 0.369828 | 10.063540 |
|
||
| 5 | 0.456218 | 12.414332 |
|
||
| 6 | 0.456550 | 12.423347 |
|
||
| 7 | 0.582082 | 15.839248 |
|
||
| 8 | 0.583623 | 15.881186 |
|
||
| 9 | 0.598484 | 16.285584 |
|
||
| 10 | 0.598484 | 16.285584 |
|
||
| 11 | 0.598649 | 16.290056 |
|
||
| 12 | 0.598649 | 16.290056 |
|
||
| 13 | 0.708339 | 19.274874 |
|
||
| 14 | 0.709315 | 19.301450 |
|
||
| 15 | 0.882806 | 24.022373 |
|
||
| 16 | 0.884121 | 24.058161 |
|
||
| 17 | 0.884121 | 24.058161 |
|
||
| 18 | 0.884316 | 24.063460 |
|
||
| 19 | 0.884316 | 24.063460 |
|
||
| 20 | 0.884567 | 24.070299 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.652599 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.632816
|
||
1A -> 4B = 0.260612
|
||
2A -> 1B = 0.653623
|
||
2A -> 3B = -0.308370
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.656874 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.635941
|
||
1A -> 3B = -0.301999
|
||
2A -> 2B = 0.651279
|
||
2A -> 4B = 0.265991
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.057424 eV f = 0.0000 <S**2> = 0.2945
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.620518
|
||
1A -> 4B = 0.135359
|
||
2A -> 1B = -0.745499
|
||
2A -> 3B = -0.184887
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.063540 eV f = 0.0000 <S**2> = 0.2810
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.757779
|
||
1A -> 3B = -0.157593
|
||
2A -> 2B = 0.616361
|
||
2A -> 4B = 0.116834
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.414332 eV f = 0.0000 <S**2> = 0.9450
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.131577
|
||
1A -> 3B = 0.649191
|
||
1A -> 5B = -0.109252
|
||
2A -> 2B = 0.435761
|
||
2A -> 4B = -0.582681
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.423347 eV f = 0.0000 <S**2> = 0.9203
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.457407
|
||
1A -> 4B = 0.548038
|
||
2A -> 1B = -0.115526
|
||
2A -> 3B = -0.667717
|
||
2A -> 5B = 0.106368
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.839248 eV f = 0.0000 <S**2> = 0.9273
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.418379
|
||
1A -> 10B = 0.505155
|
||
2A -> 3B = -0.376736
|
||
2A -> 5B = -0.646490
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.881186 eV f = 0.0000 <S**2> = 0.9208
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.400482
|
||
1A -> 5B = 0.624107
|
||
2A -> 4B = 0.410050
|
||
2A -> 10B = -0.520565
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.285584 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.676568
|
||
1A -> 9B = 0.118339
|
||
2A -> 6B = -0.285359
|
||
2A -> 7B = -0.664374
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.285584 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.118339
|
||
1A -> 9B = -0.676568
|
||
2A -> 6B = -0.664374
|
||
2A -> 7B = 0.285359
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290056 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.480646
|
||
1A -> 7B = -0.510056
|
||
2A -> 8B = 0.698431
|
||
2A -> 9B = -0.124838
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290056 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.510056
|
||
1A -> 7B = 0.480646
|
||
2A -> 8B = -0.124838
|
||
2A -> 9B = -0.698431
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.274874 eV f = 0.0000 <S**2> = 0.8715
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.530710
|
||
1A -> 5B = -0.446996
|
||
2A -> 4B = 0.624604
|
||
2A -> 10B = 0.353489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.301450 eV f = 0.0000 <S**2> = 0.8717
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.649120
|
||
1A -> 10B = -0.331435
|
||
2A -> 3B = -0.511623
|
||
2A -> 5B = 0.451086
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.022373 eV f = 0.0000 <S**2> = 0.9973
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.100020
|
||
1A -> 5B = -0.622767
|
||
2A -> 10B = -0.768548
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.058161 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.548519
|
||
1A -> 7B = -0.453120
|
||
2A -> 8B = -0.670981
|
||
2A -> 9B = 0.208667
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.058161 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.453120
|
||
1A -> 7B = 0.548519
|
||
2A -> 8B = 0.208667
|
||
2A -> 9B = 0.670981
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.063460 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.668737
|
||
1A -> 9B = 0.279677
|
||
2A -> 6B = -0.570146
|
||
2A -> 7B = -0.386583
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.063460 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.279677
|
||
1A -> 9B = -0.668737
|
||
2A -> 6B = 0.386583
|
||
2A -> 7B = -0.570146
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.070299 eV f = 0.0000 <S**2> = 0.9968
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.788047
|
||
2A -> 3B = -0.103535
|
||
2A -> 5B = -0.597611
|
||
|
||
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 = -0.9998226972
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.628 seconds
|
||
|
||
Total CPU time for QuAcK = 18.490 seconds
|
||
|