2687 lines
195 KiB
Plaintext
2687 lines
195 KiB
Plaintext
207 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.948429 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 6.8975003579
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------------------
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Nuclear repulsion energy = 0.1449800577
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
|
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
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
|
||
------------------
|
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Number of shells 20
|
||
------------------
|
||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.827 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9931991661 | -0.6220220022 | 1.000000 |
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||
| 2 | -0.9991026716 | -0.6248201246 | 0.011600 |
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||
| 3 | -0.9997145396 | -0.6251877529 | 0.004724 |
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||
| 4 | -0.9997965184 | -0.6252939920 | 0.001892 |
|
||
| 5 | -0.9998085570 | -0.6253342526 | 0.000751 |
|
||
| 6 | -0.9998103759 | -0.6253502686 | 0.000297 |
|
||
| 7 | -0.9998106533 | -0.6253566677 | 0.000117 |
|
||
| 8 | -0.9998106958 | -0.6253592185 | 0.000046 |
|
||
| 9 | -0.9998107023 | -0.6253602328 | 0.000018 |
|
||
| 10 | -0.9998107033 | -0.6253606353 | 0.000007 |
|
||
| 11 | -0.9998107034 | -0.6253607949 | 0.000003 |
|
||
| 12 | -0.9998107035 | -0.6253608581 | 0.000001 |
|
||
| 13 | -0.9998107035 | -0.6253608831 | 0.000000 |
|
||
| 14 | -0.9998107035 | -0.6253608930 | 0.000000 |
|
||
| 15 | -0.9998107035 | -0.6253608969 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.2896374331 au
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||
One-electron a energy: -1.2896374331 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0007179625 au
|
||
Kinetic a energy: 1.0007179625 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2903553956 au
|
||
Potential a energy: -2.2903553956 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1448466719 au
|
||
Two-electron aa energy: 0.1448466719 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7702075688 au
|
||
Hartree aa energy: 0.7702075688 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6253608969 au
|
||
Exchange a energy: -0.6253608969 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1447907612 au
|
||
Nuclear repulsion: 0.1449800577 au
|
||
UHF energy: -0.9998107035 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.480931 eV
|
||
UHF LUMO a energy: 6.019437 eV
|
||
UHF HOMOa-LUMOa gap: 19.500368 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.877787 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 0.70874566 0.72122842 0.00174473 -0.09130370 0.00925838
|
||
2 -0.00346769 -0.00350377 -0.14633328 -0.18956934 -0.01693562
|
||
3 -0.00644350 -0.00446772 1.64455415 1.96757238 0.28618889
|
||
4 -0.00313947 -0.00064066 -1.26392973 -1.54526891 -0.26261759
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00010926 -0.00013393 -0.05758579 0.07634737 0.55362103
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00018651 0.00027007 0.20714859 -0.27456164 -2.00064303
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00053959 -0.00063727 -0.11301314 0.15592180 1.07049154
|
||
14 0.00051065 0.00050927 -0.01569039 -0.01742571 -0.00252743
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00051065 0.00050927 -0.01569039 -0.01742571 -0.00252743
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00052895 0.00049119 -0.01515363 -0.01799250 -0.00362874
|
||
20 0.00077770 0.00058176 -0.17313234 -0.20925128 -0.02941157
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00077770 0.00058176 -0.17313234 -0.20925128 -0.02941157
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00078185 0.00057282 -0.17632621 -0.20559814 -0.02504680
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00005894 -0.00007386 -0.03748277 0.04957930 0.36160558
|
||
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 0.00005894 -0.00007386 -0.03748277 0.04957930 0.36160558
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00013376 -0.00016677 -0.08389212 0.11092042 0.80887993
|
||
36 0.70874478 -0.72122950 0.00174457 0.09130379 0.00925843
|
||
37 -0.00346767 0.00350376 -0.14633327 0.18956935 -0.01693572
|
||
38 -0.00644345 0.00446761 1.64455401 -1.96757245 0.28618983
|
||
39 -0.00313967 0.00064091 -1.26392963 1.54526893 -0.26261838
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00010923 -0.00013397 0.05758581 0.07634723 -0.55362064
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00018640 0.00027022 -0.20714865 -0.27456113 2.00064161
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00053949 -0.00063739 0.11301316 0.15592154 -1.07049061
|
||
49 0.00051065 -0.00050927 -0.01569039 0.01742571 -0.00252743
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00051065 -0.00050927 -0.01569039 0.01742571 -0.00252743
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00052895 -0.00049119 -0.01515363 0.01799250 -0.00362875
|
||
55 0.00077770 -0.00058175 -0.17313232 0.20925129 -0.02941167
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00077770 -0.00058175 -0.17313232 0.20925129 -0.02941167
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00078185 -0.00057281 -0.17632620 0.20559816 -0.02504688
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00005892 -0.00007389 0.03748278 0.04957921 -0.36160532
|
||
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 -0.00005892 -0.00007389 0.03748278 0.04957921 -0.36160532
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00013372 -0.00016683 0.08389214 0.11092021 -0.80887935
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07156865
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02382296
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.31976113
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.41570744
|
||
5 0.33639108 -0.39945593 -0.51088590 0.02726200 0.00000000
|
||
6 0.39945593 0.33639108 0.02726200 0.51088590 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.45270822
|
||
8 -1.21445388 1.44213335 1.84394149 -0.09839680 0.00000000
|
||
9 -1.44213335 -1.21445388 -0.09839680 -1.84394149 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.63103652
|
||
11 0.68364086 -0.81180627 -1.05498391 0.05629628 0.00000000
|
||
12 0.81180627 0.68364086 0.05629628 1.05498391 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02402002
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115993
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00007521 0.00008930 -0.00011032 0.00000589 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115993
|
||
18 -0.00008930 -0.00007521 0.00000589 0.00011032 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00315456
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654069
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00031608 -0.00037534 0.00045868 -0.00002448 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654069
|
||
24 0.00037534 0.00031608 -0.00002448 -0.00045868 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01754556
|
||
26 0.48981022 -0.58163728 -0.74306396 0.03965154 0.00000000
|
||
27 0.26011610 0.21904979 0.01773271 0.33230830 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275636
|
||
29 0.21904979 -0.26011610 -0.33230830 0.01773271 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.21906855 -0.26013838 -0.33228056 0.01773123 0.00000000
|
||
32 0.58163728 0.48981022 0.03965154 0.74306396 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275636
|
||
34 0.26013838 0.21906855 0.01773123 0.33228056 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.65416547
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07156858
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02382292
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.31976075
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41570717
|
||
40 0.33638730 -0.39945144 0.51089193 -0.02726233 0.00000000
|
||
41 0.39945144 0.33638730 -0.02726233 -0.51089193 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.45270879
|
||
43 -1.21444025 1.44211717 -1.84396329 0.09839797 0.00000000
|
||
44 -1.44211717 -1.21444025 0.09839797 1.84396329 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.63103857
|
||
46 0.68363303 -0.81179698 1.05499614 -0.05629693 0.00000000
|
||
47 0.81179698 0.68363303 -0.05629693 -1.05499614 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02402107
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00115992
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00007521 -0.00008931 -0.00011031 0.00000589 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00115992
|
||
53 0.00008931 0.00007521 0.00000589 0.00011031 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00315455
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02654064
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00031609 0.00037535 0.00045867 -0.00002448 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02654064
|
||
59 -0.00037535 -0.00031609 -0.00002448 -0.00045867 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01754553
|
||
61 0.48980473 -0.58163076 0.74307274 -0.03965201 0.00000000
|
||
62 0.26011318 0.21904733 -0.01773292 -0.33231223 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275673
|
||
64 0.21904733 -0.26011318 0.33231223 -0.01773292 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.21906610 -0.26013546 0.33228449 -0.01773144 0.00000000
|
||
67 0.58163076 0.48980473 -0.03965201 -0.74307274 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29275673
|
||
69 0.26013546 0.21906610 -0.01773144 -0.33228449 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.65416630
|
||
11 12 13 14 15
|
||
1 -2.04577810 -2.05974089 0.08157223 0.00000000 0.00000000
|
||
2 -0.94922762 -0.91658054 0.04249292 0.00000000 0.00000000
|
||
3 4.88515555 4.75784484 -0.26223506 0.00000000 0.00000000
|
||
4 -0.63252166 -0.43306757 0.09095926 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.46041161 -0.63987040
|
||
6 0.00000000 0.00000000 0.00000000 -0.63987040 1.46041161
|
||
7 -0.00106067 0.02878948 -1.59494348 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.54370774 2.42894160
|
||
9 0.00000000 0.00000000 0.00000000 2.42894160 -5.54370774
|
||
10 -0.00206948 -0.10235368 6.04119240 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.05410016 -0.46184753
|
||
12 0.00000000 0.00000000 0.00000000 -0.46184753 1.05410016
|
||
13 -0.08661613 0.07244979 -1.11718444 0.00000000 0.00000000
|
||
14 -0.04116654 -0.04420181 0.00055449 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00062273 0.00027284
|
||
17 -0.04116654 -0.04420181 0.00055449 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00027284 -0.00062273
|
||
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29 0.00029801 -0.00018502 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.01070538 0.70706648 0.00252918
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50 0.00000000 0.00000000 0.81645005 0.01236151 -0.91156465
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52 0.00000000 -0.00000000 0.01070538 -0.70706648 -0.00252918
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53 0.45553379 0.73372507 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 0.00521585 -0.34449504 -0.00123226
|
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56 0.00000000 0.00000000 -0.39778861 -0.00602274 0.44413055
|
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57 0.35747841 -0.22194075 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.00521585 0.34449504 0.00123226
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59 -0.22194075 -0.35747841 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 0.00066926 -0.00041551 0.00000000 0.00000000 0.00000000
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62 -0.00018582 -0.00029930 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.00000006 0.00000372 0.00000001
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64 0.00029930 -0.00018582 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000429 0.00000006 -0.00000489
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66 0.00029343 -0.00018218 0.00000000 0.00000000 0.00000000
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67 -0.00041551 -0.00066926 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000006 -0.00000372 -0.00000001
|
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69 -0.00018218 -0.00029343 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
|
||
1 0.00000000 0.00000000 0.00000000 -0.13452501 -0.18474324
|
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2 0.00000000 0.00000000 0.00000000 0.06268490 0.08738039
|
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3 0.00000000 0.00000000 0.00000000 0.03188063 0.03852144
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4 0.00000000 0.00000000 0.00000000 0.05792341 0.08587295
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5 0.00000000 0.00091784 0.00084681 0.00000000 0.00000000
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6 0.00000000 -0.00084681 0.00091784 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00694637 0.02014527
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8 0.00000000 -0.00197918 -0.00182602 0.00000000 0.00000000
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9 0.00000000 0.00182602 -0.00197918 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 -0.01282348 -0.04695236
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11 0.00000000 0.00050905 0.00046965 0.00000000 0.00000000
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12 0.00000000 -0.00046965 0.00050905 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00313772 0.01269980
|
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14 0.70714399 -0.00000000 0.00000000 -0.43443963 0.43030672
|
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15 0.00261600 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.70714399 0.00000000 -0.00000000 -0.43443963 0.43030672
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18 0.00000000 0.58562841 -0.63475055 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.86377416 -0.86777996
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20 -0.34453320 0.00000000 0.00000000 0.21324963 -0.20758592
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21 -0.00127456 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.30926583 0.28533234 0.00000000 0.00000000
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23 0.34453320 0.00000000 0.00000000 0.21324963 -0.20758592
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24 0.00000000 -0.28533234 0.30926583 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 -0.41963024 0.42575345
|
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26 0.00000000 0.00063800 0.00058863 0.00000000 0.00000000
|
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27 0.00000000 -0.00026324 0.00028532 0.00000000 0.00000000
|
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28 -0.00000380 0.00000000 0.00000000 0.00167899 0.00697782
|
||
29 0.00000000 0.00028532 0.00026324 0.00000000 0.00000000
|
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30 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00029180 0.00026922 0.00000000 0.00000000
|
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32 0.00000000 -0.00058863 0.00063800 0.00000000 0.00000000
|
||
33 0.00000380 0.00000000 0.00000000 0.00167899 0.00697782
|
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34 0.00000000 -0.00026922 0.00029180 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00351643 0.01605453
|
||
36 0.00000000 0.00000000 0.00000000 -0.13455452 0.18472169
|
||
37 0.00000000 0.00000000 0.00000000 0.06269887 -0.08737036
|
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38 0.00000000 0.00000000 0.00000000 0.03188677 -0.03851632
|
||
39 0.00000000 0.00000000 0.00000000 0.05793713 -0.08586368
|
||
40 0.00000000 -0.00091438 -0.00084362 0.00000000 0.00000000
|
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41 0.00000000 0.00084362 -0.00091438 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 -0.00694957 0.02014419
|
||
43 0.00000000 0.00197191 0.00181930 0.00000000 0.00000000
|
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44 0.00000000 -0.00181930 0.00197191 0.00000000 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.01283090 -0.04695042
|
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46 0.00000000 -0.00050708 -0.00046784 0.00000000 0.00000000
|
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47 0.00000000 0.00046784 -0.00050708 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 -0.00313974 0.01269930
|
||
49 -0.78943815 0.00000000 -0.00000000 -0.43437081 -0.43037619
|
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50 -0.00292045 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 -0.63728543 -0.58796712 0.00000000 0.00000000
|
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52 0.78943815 0.00000000 0.00000000 -0.43437081 -0.43037619
|
||
53 0.00000000 0.58796712 -0.63728543 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.86363536 0.86791809
|
||
55 0.38462834 0.00000000 0.00000000 0.21321643 0.20762002
|
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56 0.00142289 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.31050085 0.28647178 0.00000000 0.00000000
|
||
58 -0.38462834 0.00000000 0.00000000 0.21321643 0.20762002
|
||
59 -0.00000000 -0.28647178 0.31050085 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -0.41956214 -0.42582056
|
||
61 0.00000000 -0.00063573 -0.00058653 0.00000000 0.00000000
|
||
62 0.00000000 0.00026231 -0.00028431 0.00000000 0.00000000
|
||
63 -0.00000424 0.00000000 0.00000000 -0.00168009 0.00697757
|
||
64 0.00000000 -0.00028431 -0.00026231 0.00000000 0.00000000
|
||
65 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00029081 -0.00026831 0.00000000 0.00000000
|
||
67 0.00000000 0.00058653 -0.00063573 0.00000000 0.00000000
|
||
68 0.00000424 0.00000000 0.00000000 -0.00168009 0.00697757
|
||
69 0.00000000 0.00026831 -0.00029081 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.00351894 0.01605403
|
||
61 62 63 64 65
|
||
1 -10.54290002 10.36504528 -0.78273811 0.00000000 0.00000000
|
||
2 2.39369979 -2.33101421 0.16640404 0.00000000 0.00000000
|
||
3 6.95861710 -6.87293483 0.55981271 0.00000000 0.00000000
|
||
4 2.80973936 -2.71796746 0.18304575 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.94686008 0.19757119
|
||
6 0.00000000 0.00000000 0.00000000 0.19757119 -0.94686008
|
||
7 -0.04662457 -0.12010263 0.92554007 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.27032341 -1.30836146
|
||
9 0.00000000 0.00000000 0.00000000 -1.30836146 6.27032341
|
||
10 0.38157348 0.90024347 -6.25321240 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.46247223 0.09649914
|
||
12 0.00000000 0.00000000 0.00000000 0.09649914 -0.46247223
|
||
13 -0.00977113 -0.04338194 0.44905321 0.00000000 0.00000000
|
||
14 0.41878069 -0.41071805 0.02892260 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00046541 0.00009711
|
||
17 0.41878069 -0.41071805 0.02892260 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00009711 -0.00046541
|
||
19 0.40696513 -0.42438213 0.03295677 0.00000000 0.00000000
|
||
20 -0.69343113 0.67647076 -0.05654591 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00037244 -0.00007771
|
||
23 -0.69343113 0.67647076 -0.05654591 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00007771 0.00037244
|
||
25 -0.68245807 0.68912512 -0.05953686 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.51751361 0.73396202
|
||
27 0.00000000 0.00000000 0.00000000 0.32823779 -1.57307991
|
||
28 -0.10160189 -0.23372215 1.57567864 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.57307991 0.32823779
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.57302010 0.32822531
|
||
32 0.00000000 0.00000000 0.00000000 0.73396202 -3.51751361
|
||
33 -0.10160189 -0.23372215 1.57567864 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.32822531 -1.57302010
|
||
35 -0.22529887 -0.52044241 3.52286346 0.00000000 0.00000000
|
||
36 -10.54232621 -10.36562702 -0.78275601 0.00000000 0.00000000
|
||
37 2.39357079 2.33114632 0.16640790 0.00000000 0.00000000
|
||
38 6.95823651 6.87331872 0.55982495 0.00000000 0.00000000
|
||
39 2.80958894 2.71812254 0.18305024 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.94682608 0.19756409
|
||
41 0.00000000 0.00000000 0.00000000 0.19756409 -0.94682608
|
||
42 0.04663058 -0.12009890 -0.92553687 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.27009962 -1.30831476
|
||
44 0.00000000 0.00000000 0.00000000 -1.30831476 6.27009962
|
||
45 -0.38161919 0.90021463 6.25319235 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.46245559 0.09649567
|
||
47 0.00000000 0.00000000 0.00000000 0.09649567 -0.46245559
|
||
48 0.00977321 -0.04338084 -0.44905159 0.00000000 0.00000000
|
||
49 0.41875795 0.41074116 0.02892332 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00046543 -0.00009712
|
||
52 0.41875795 0.41074116 0.02892332 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00009712 0.00046543
|
||
54 0.40694162 0.42440458 0.03295755 0.00000000 0.00000000
|
||
55 -0.69339366 -0.67650901 -0.05654713 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00037246 0.00007772
|
||
58 -0.69339366 -0.67650901 -0.05654713 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00007772 -0.00037246
|
||
60 -0.68241990 -0.68916276 -0.05953813 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.51738823 0.73393586
|
||
62 0.00000000 0.00000000 0.00000000 0.32822609 -1.57302384
|
||
63 0.10161380 -0.23371459 -1.57567368 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.57302384 0.32822609
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.57296402 0.32821361
|
||
67 0.00000000 0.00000000 0.00000000 0.73393586 -3.51738823
|
||
68 0.10161380 -0.23371459 -1.57567368 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.32821361 -1.57296402
|
||
70 0.22532538 -0.52042559 -3.52285236 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.59112153 54.08217531 54.29765405
|
||
2 0.00000000 0.00000000 -0.30111206 -26.22083796 -26.29849154
|
||
3 0.00000000 0.00000000 -1.17132078 -31.85620498 -32.07394168
|
||
4 0.00000000 0.00000000 -0.35419753 -15.24861364 -15.19415818
|
||
5 -0.95215620 -0.22535871 0.00000000 0.00000000 0.00000000
|
||
6 -0.22535871 0.95215620 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.04741074 -0.03715848 0.08665033
|
||
8 6.27064761 1.48415254 0.00000000 0.00000000 0.00000000
|
||
9 1.48415254 -6.27064761 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.64383462 0.13616057 -0.32166957
|
||
11 -0.46612645 -0.11032397 0.00000000 0.00000000 0.00000000
|
||
12 -0.11032397 0.46612645 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.52585439 -0.04696439 0.08219468
|
||
14 0.00000000 0.00000000 -0.07000748 3.50353548 3.51935047
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00046436 0.00010990 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.07000748 3.50353548 3.51935047
|
||
18 0.00010990 -0.00046436 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.08271296 3.51124102 3.50910197
|
||
20 0.00000000 0.00000000 0.11949527 3.27193803 3.28449416
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00037207 -0.00008806 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.11949527 3.27193803 3.28449416
|
||
24 -0.00008806 0.00037207 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.13039994 3.25776917 3.30284457
|
||
26 -3.51336735 -0.83155256 0.00000000 0.00000000 0.00000000
|
||
27 -0.37188161 1.57122565 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.64945037 -0.02434471 0.06176938
|
||
29 -1.57122565 -0.37188161 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.57128474 -0.37189560 0.00000000 0.00000000 0.00000000
|
||
32 -0.83155256 3.51336735 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.64945037 -0.02434471 0.06176938
|
||
34 -0.37189560 1.57128474 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.69010063 -0.05668749 0.14103043
|
||
36 0.00000000 0.00000000 -1.59112543 54.08210778 -54.29772130
|
||
37 0.00000000 0.00000000 0.30111296 -26.22080525 26.29852415
|
||
38 0.00000000 0.00000000 1.17132320 -31.85616509 32.07398128
|
||
39 0.00000000 0.00000000 0.35419865 -15.24859474 15.19417714
|
||
40 0.95218955 0.22536660 0.00000000 0.00000000 0.00000000
|
||
41 0.22536660 -0.95218955 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.04741368 0.03715859 0.08665028
|
||
43 -6.27086856 -1.48420484 0.00000000 0.00000000 0.00000000
|
||
44 -1.48420484 6.27086856 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.64385459 -0.13616095 -0.32166941
|
||
46 0.46614275 0.11032783 0.00000000 0.00000000 0.00000000
|
||
47 0.11032783 -0.46614275 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.52585581 0.04696449 0.08219462
|
||
49 0.00000000 0.00000000 0.07000765 3.50353111 -3.51935483
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00046434 0.00010990 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.07000765 3.50353111 -3.51935483
|
||
53 0.00010990 -0.00046434 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.08271311 3.51123666 -3.50910634
|
||
55 0.00000000 0.00000000 -0.11949550 3.27193395 -3.28449823
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00037205 -0.00008806 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.11949550 3.27193395 -3.28449823
|
||
59 -0.00008806 0.00037205 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.13040016 3.25776506 -3.30284862
|
||
61 3.51349131 0.83158190 0.00000000 0.00000000 0.00000000
|
||
62 0.37189473 -1.57128108 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.64945541 0.02434478 0.06176935
|
||
64 1.57128108 0.37189473 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.57134017 0.37190872 0.00000000 0.00000000 0.00000000
|
||
67 0.83158190 -3.51349131 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.64945541 0.02434478 0.06176935
|
||
69 0.37190872 -1.57134017 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.69011189 0.05668766 0.14103037
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49275530 0.53621606 -0.08276573 0.02002954 -0.00052324
|
||
2 -0.01340332 0.01477441 0.23441715 0.27557231 -0.04076088
|
||
3 0.54080501 -0.55346564 -1.93495843 -2.26230770 0.41725275
|
||
4 -0.58881796 0.64647711 1.13742080 1.43616616 -0.29482547
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00804497 -0.01245673 0.07698339 -0.08979538 0.59813212
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2 -2.37092026 2.31188798 -0.31854047 0.00000000 0.00000000
|
||
3 -6.88709842 6.80606071 -1.00128264 0.00000000 0.00000000
|
||
4 -2.79197171 2.70393640 -0.36288318 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.93567510 0.18855046
|
||
6 0.00000000 0.00000000 0.00000000 -0.18855046 -0.93567510
|
||
7 0.10430860 0.15470401 -0.90824515 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.24183498 -1.25780931
|
||
9 0.00000000 0.00000000 0.00000000 1.25780931 6.24183498
|
||
10 -0.77709151 -1.12707552 6.17898433 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.45976061 0.09264762
|
||
12 0.00000000 0.00000000 0.00000000 -0.09264762 -0.45976061
|
||
13 0.03828602 0.06148133 -0.44425843 0.00000000 0.00000000
|
||
14 -0.41701551 0.40909463 -0.05585319 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00046144 0.00009299
|
||
17 -0.41701551 0.40909463 -0.05585319 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00009299 -0.00046144
|
||
19 -0.40518073 0.42203558 -0.05910262 0.00000000 0.00000000
|
||
20 0.68141934 -0.66505794 0.09987221 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00036799 -0.00007415
|
||
23 0.68141934 -0.66505794 0.09987221 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00007415 0.00036799
|
||
25 0.67044637 -0.67711642 0.10212997 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.50366887 0.70603393
|
||
27 0.00000000 0.00000000 0.00000000 -0.31574797 -1.56688835
|
||
28 0.20133440 0.29012577 -1.55757538 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.56688835 0.31574797
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.56682982 0.31573618
|
||
32 0.00000000 0.00000000 0.00000000 -0.70603393 -3.50366887
|
||
33 0.20133440 0.29012577 -1.55757538 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.31573618 -1.56682982
|
||
35 0.44830710 0.64665970 -3.48251331 0.00000000 0.00000000
|
||
36 10.45975757 10.29286404 1.45530494 0.00000000 0.00000000
|
||
37 -2.37075349 -2.31205717 -0.31855201 0.00000000 0.00000000
|
||
38 -6.88660706 -6.80655176 -1.00131753 0.00000000 0.00000000
|
||
39 -2.79177665 -2.70413568 -0.36289665 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.93563606 0.18854259
|
||
41 0.00000000 0.00000000 0.00000000 -0.18854259 -0.93563605
|
||
42 -0.10431851 0.15469250 0.90824214 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.24157611 -1.25775714
|
||
44 0.00000000 0.00000000 0.00000000 1.25775714 6.24157611
|
||
45 0.77716478 -1.12699246 -6.17896591 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.45974139 0.09264375
|
||
47 0.00000000 0.00000000 0.00000000 -0.09264375 -0.45974139
|
||
48 -0.03828982 0.06147662 0.44425685 0.00000000 0.00000000
|
||
49 -0.41698598 -0.40912438 -0.05585528 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00046146 -0.00009299
|
||
52 -0.41698598 -0.40912438 -0.05585528 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00009299 0.00046146
|
||
54 -0.40515025 -0.42206447 -0.05910482 0.00000000 0.00000000
|
||
55 0.68137131 0.66510651 0.09987563 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00036801 0.00007416
|
||
58 0.68137131 0.66510651 0.09987563 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00007416 -0.00036801
|
||
60 0.67039745 0.67716419 0.10213350 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.50352375 0.70600469
|
||
62 0.00000000 0.00000000 0.00000000 -0.31573490 -1.56682345
|
||
63 -0.20135334 0.29010444 1.55757086 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.56682345 0.31573490
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.56676492 0.31572310
|
||
67 0.00000000 0.00000000 0.00000000 -0.70600469 -3.50352375
|
||
68 -0.20135334 0.29010444 1.55757086 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.31572310 -1.56676492
|
||
70 -0.44834928 0.64661215 3.48250317 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.95264662 54.08394223 54.29945235
|
||
2 0.00000000 0.00000000 0.38178501 -26.22103766 -26.29870086
|
||
3 0.00000000 0.00000000 1.40730811 -31.85652953 -32.07428792
|
||
4 0.00000000 0.00000000 0.45007953 -15.24924204 -15.19480526
|
||
5 0.94029749 -0.21964906 0.00000000 0.00000000 0.00000000
|
||
6 0.21964906 0.94029749 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.02937502 -0.03715759 0.08663692
|
||
8 -6.23761873 1.45707835 0.00000000 0.00000000 0.00000000
|
||
9 -1.45707835 -6.23761873 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.56860281 0.13615658 -0.32163498
|
||
11 0.46305343 -0.10816710 0.00000000 0.00000000 0.00000000
|
||
12 0.10816710 0.46305343 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.52016671 -0.04696102 0.08218107
|
||
14 0.00000000 0.00000000 0.08465608 3.50343967 3.51925657
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00045888 0.00010719 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.08465608 3.50343967 3.51925657
|
||
18 -0.00010719 -0.00045888 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.09768821 3.51115020 3.50900320
|
||
20 0.00000000 0.00000000 -0.14178867 3.27169658 3.28425697
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00036676 -0.00008567 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.14178867 3.27169658 3.28425697
|
||
24 0.00008567 0.00036676 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.15299444 3.25752476 3.30260732
|
||
26 3.49699635 -0.81688187 0.00000000 0.00000000 0.00000000
|
||
27 0.36532068 1.56390431 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.63141742 -0.02434373 0.06176378
|
||
29 1.56390431 -0.36532068 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.56396208 -0.36533417 0.00000000 0.00000000 0.00000000
|
||
32 0.81688187 3.49699635 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.63141742 -0.02434373 0.06176378
|
||
34 0.36533417 1.56396208 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.64982549 -0.05668701 0.14101864
|
||
36 0.00000000 0.00000000 1.95265385 54.08387220 -54.29952208
|
||
37 0.00000000 0.00000000 -0.38178666 -26.22100375 26.29873467
|
||
38 0.00000000 0.00000000 -1.40731270 -31.85648816 32.07432899
|
||
39 0.00000000 0.00000000 -0.45008156 -15.24922244 15.19482492
|
||
40 -0.94033575 0.21965800 0.00000000 0.00000000 0.00000000
|
||
41 -0.21965800 -0.94033575 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.02937833 0.03715770 0.08663688
|
||
43 6.23787409 -1.45713800 0.00000000 0.00000000 0.00000000
|
||
44 1.45713800 6.23787409 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.56862549 -0.13615698 -0.32163482
|
||
46 -0.46307224 0.10817149 0.00000000 0.00000000 0.00000000
|
||
47 -0.10817149 -0.46307224 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.52016832 0.04696112 0.08218102
|
||
49 0.00000000 0.00000000 -0.08465639 3.50343513 -3.51926109
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00045885 0.00010719 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.08465639 3.50343513 -3.51926109
|
||
53 -0.00010719 -0.00045885 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.09768849 3.51114568 -3.50900773
|
||
55 0.00000000 0.00000000 0.14178912 3.27169234 -3.28426119
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00036674 -0.00008567 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.14178912 3.27169234 -3.28426119
|
||
59 0.00008567 0.00036674 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.15299486 3.25752050 -3.30261152
|
||
61 -3.49713970 0.81691536 0.00000000 0.00000000 0.00000000
|
||
62 -0.36533565 -1.56396842 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.63142314 0.02434381 0.06176376
|
||
64 -1.56396842 0.36533565 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.56402619 0.36534915 0.00000000 0.00000000 0.00000000
|
||
67 -0.81691536 -3.49713970 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.63142314 0.02434381 0.06176376
|
||
69 -0.36534915 -1.56402619 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.64983829 0.05668719 0.14101857
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50452900
|
||
2 -0.49541509
|
||
3 0.22121024
|
||
4 0.26367939
|
||
5 0.45244181
|
||
6 0.47475871
|
||
7 0.47475871
|
||
8 0.48197943
|
||
9 0.48197943
|
||
10 0.53409840
|
||
11 1.12539660
|
||
12 1.13072332
|
||
13 1.77802874
|
||
14 1.81970463
|
||
15 1.81970463
|
||
16 1.83152402
|
||
17 1.83152402
|
||
18 1.90277201
|
||
19 2.06814697
|
||
20 2.06814697
|
||
21 2.06821820
|
||
22 2.06821820
|
||
23 2.06822243
|
||
24 2.06822243
|
||
25 2.06828295
|
||
26 2.06828295
|
||
27 2.06969503
|
||
28 2.07458170
|
||
29 3.05335465
|
||
30 3.06399767
|
||
31 4.38377474
|
||
32 4.42490035
|
||
33 4.42490035
|
||
34 4.43696798
|
||
35 4.43696798
|
||
36 4.51090623
|
||
37 6.05513652
|
||
38 6.05513652
|
||
39 6.05513776
|
||
40 6.05513776
|
||
41 6.05514216
|
||
42 6.05514216
|
||
43 6.05514237
|
||
44 6.05514237
|
||
45 6.05514920
|
||
46 6.05514920
|
||
47 6.05514936
|
||
48 6.05514936
|
||
49 6.05519573
|
||
50 6.05525711
|
||
51 8.12100226
|
||
52 8.12100226
|
||
53 8.12103383
|
||
54 8.12103383
|
||
55 8.12103574
|
||
56 8.12103574
|
||
57 8.12105497
|
||
58 8.12105497
|
||
59 8.12178282
|
||
60 8.12309693
|
||
61 9.63793068
|
||
62 9.64224533
|
||
63 9.67706209
|
||
64 9.69740184
|
||
65 9.69740184
|
||
66 9.70335275
|
||
67 9.70335275
|
||
68 9.74192731
|
||
69 22.35951640
|
||
70 22.50456125
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03225809
|
||
2 0.06273681
|
||
3 0.34488370
|
||
4 0.36311081
|
||
5 0.51813258
|
||
6 0.54093130
|
||
7 0.54093130
|
||
8 0.54850495
|
||
9 0.54850495
|
||
10 0.60375097
|
||
11 1.22072102
|
||
12 1.22514458
|
||
13 1.84832692
|
||
14 1.88879235
|
||
15 1.88879235
|
||
16 1.90029547
|
||
17 1.90029547
|
||
18 1.96932167
|
||
19 2.11297356
|
||
20 2.11297356
|
||
21 2.11302786
|
||
22 2.11302786
|
||
23 2.11303132
|
||
24 2.11303132
|
||
25 2.11307319
|
||
26 2.11307319
|
||
27 2.11459174
|
||
28 2.11958076
|
||
29 3.12910018
|
||
30 3.13961615
|
||
31 4.43280206
|
||
32 4.47322817
|
||
33 4.47322817
|
||
34 4.48509147
|
||
35 4.48509147
|
||
36 4.55785991
|
||
37 6.08685943
|
||
38 6.08685943
|
||
39 6.08685960
|
||
40 6.08685960
|
||
41 6.08686487
|
||
42 6.08686487
|
||
43 6.08686504
|
||
44 6.08686504
|
||
45 6.08687278
|
||
46 6.08687278
|
||
47 6.08687295
|
||
48 6.08687295
|
||
49 6.08691914
|
||
50 6.08697674
|
||
51 8.16517768
|
||
52 8.16517768
|
||
53 8.16520727
|
||
54 8.16520727
|
||
55 8.16520894
|
||
56 8.16520894
|
||
57 8.16522614
|
||
58 8.16522614
|
||
59 8.16595965
|
||
60 8.16724967
|
||
61 9.69973505
|
||
62 9.70360241
|
||
63 9.72057786
|
||
64 9.74050956
|
||
65 9.74050956
|
||
66 9.74639405
|
||
67 9.74639405
|
||
68 9.78510973
|
||
69 22.37152654
|
||
70 22.51660571
|
||
|
||
Total CPU time for UHF = 1.287 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.479 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 | 0.734414 | 19.984417 |
|
||
| 2 | 0.740513 | 20.150390 |
|
||
| 3 | 0.791170 | 21.528833 |
|
||
| 4 | 0.796896 | 21.684648 |
|
||
| 5 | 0.969015 | 26.368253 |
|
||
| 6 | 0.977284 | 26.593263 |
|
||
| 7 | 0.977284 | 26.593263 |
|
||
| 8 | 0.978349 | 26.622224 |
|
||
| 9 | 0.978349 | 26.622224 |
|
||
| 10 | 0.979671 | 26.658207 |
|
||
| 11 | 1.040487 | 28.313099 |
|
||
| 12 | 1.040487 | 28.313099 |
|
||
| 13 | 1.044467 | 28.421399 |
|
||
| 14 | 1.044467 | 28.421399 |
|
||
| 15 | 1.075911 | 29.277042 |
|
||
| 16 | 1.077168 | 29.311231 |
|
||
| 17 | 1.627926 | 44.298119 |
|
||
| 18 | 1.628354 | 44.309760 |
|
||
| 19 | 1.704858 | 46.391552 |
|
||
| 20 | 1.705327 | 46.404303 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.728933 0.877787| 0.016979 -0.692111| 0.964702 0.984093| -13.712554 0.196686|
|
||
| 2| -13.480931 1.707156| 0.008721 -0.820619| 0.964395 0.980939| -13.472521 0.902178|
|
||
| 3| 6.019437 9.384763| -0.154387 -1.056236| 0.994019 0.967888| 5.865973 8.362445|
|
||
| 4| 7.175082 9.880749| -0.135869 -0.904135| 0.994925 0.971731| 7.039902 9.002173|
|
||
| 5| 12.311569 14.099106| -0.266769 -0.556223| 0.991229 0.978594| 12.047139 13.554789|
|
||
| 6| 12.918843 14.719491| -0.281364 -0.562475| 0.990887 0.978974| 12.640042 14.168842|
|
||
| 7| 12.918843 14.719491| -0.281364 -0.562475| 0.990887 0.978974| 12.640042 14.168842|
|
||
| 8| 13.115328 14.925580| -0.287320 -0.571988| 0.990690 0.978494| 12.830683 14.365893|
|
||
| 9| 13.115328 14.925580| -0.287320 -0.571988| 0.990690 0.978494| 12.830683 14.365893|
|
||
| 10| 14.533558 16.428901| -0.333082 -0.670404| 0.989056 0.970508| 14.204121 15.778268|
|
||
| 11| 30.623601 33.217511| -0.553050 -0.458444| 0.815516 0.610571| 30.172580 32.937599|
|
||
| 12| 30.768549 33.337882| -0.571979 -0.492763| 0.834101 0.644687| 30.291461 33.020204|
|
||
| 13| 48.382627 50.295537| -0.759274 -0.914163| 0.945138 0.928241| 47.665009 49.446973|
|
||
| 14| 49.516685 51.396658| -0.834691 -1.024668| 0.949077 0.933232| 48.724499 50.440405|
|
||
| 15| 49.516685 51.396658| -0.834691 -1.024668| 0.949077 0.933232| 48.724499 50.440405|
|
||
| 16| 49.838307 51.709674| -0.853079 -1.049126| 0.947580 0.931846| 49.029946 50.732050|
|
||
| 17| 49.838307 51.709674| -0.853079 -1.049126| 0.947580 0.931846| 49.029946 50.732050|
|
||
| 18| 51.777064 53.587972| -0.991522 -1.121938| 0.812333 0.615308| 50.971618 52.897634|
|
||
| 19| 56.277146 57.496939| -0.565027 -0.657119| 0.943671 0.945792| 55.743946 56.875441|
|
||
| 20| 56.277146 57.496939| -0.565027 -0.657119| 0.943671 0.945792| 55.743946 56.875441|
|
||
| 21| 56.279084 57.498417| -0.557048 -0.657023| 0.955785 0.951023| 55.746666 56.873573|
|
||
| 22| 56.279084 57.498417| -0.557048 -0.657023| 0.955785 0.951023| 55.746666 56.873573|
|
||
| 23| 56.279199 57.498511| -0.556447 -0.656372| 0.955747 0.950979| 55.747377 56.874314|
|
||
| 24| 56.279199 57.498511| -0.556447 -0.656372| 0.955747 0.950979| 55.747377 56.874314|
|
||
| 25| 56.280846 57.499650| -0.557301 -0.650632| 0.945328 0.946021| 55.754013 56.884138|
|
||
| 26| 56.280846 57.499650| -0.557301 -0.650632| 0.945328 0.946021| 55.754013 56.884138|
|
||
| 27| 56.319270 57.540972| -0.588677 -0.661133| 0.880677 0.937616| 55.800836 56.921084|
|
||
| 28| 56.452243 57.676730| -0.584946 -0.669069| 0.885405 0.938195| 55.934329 57.049013|
|
||
| 29| 83.086012 85.147153| 0.557447 0.381573| 0.670600 0.686968| 83.459836 85.409281|
|
||
| 30| 83.375623 85.433307| 0.518674 0.328207| 0.682397 0.690073| 83.729565 85.659794|
|
||
| 31| 119.288587 120.622688| -0.585625 -0.611517| 0.852042 0.867085| 118.789609 120.092451|
|
||
| 32| 120.407672 121.722738| -0.704240 -0.722522| 0.780251 0.848655| 119.858187 121.109566|
|
||
| 33| 120.407672 121.722738| -0.704240 -0.722522| 0.780251 0.848655| 119.858187 121.109566|
|
||
| 34| 120.736048 122.045555| -0.654355 -0.766680| 0.672016 0.843329| 120.296312 121.398992|
|
||
| 35| 120.736048 122.045555| -0.654355 -0.766680| 0.672016 0.843329| 120.296312 121.398992|
|
||
| 36| 122.748011 124.025685| -0.777776 -0.827632| 0.798112 0.868501| 122.127258 123.306886|
|
||
| 37| 164.768657 165.631881| -0.760821 -0.799235| 0.959740 0.957839| 164.038467 164.866343|
|
||
| 38| 164.768657 165.631881| -0.760821 -0.799235| 0.959740 0.957839| 164.038467 164.866343|
|
||
| 39| 164.768691 165.631886| -0.760906 -0.799235| 0.959754 0.957839| 164.038408 164.866347|
|
||
| 40| 164.768691 165.631886| -0.760906 -0.799235| 0.959754 0.957839| 164.038408 164.866347|
|
||
| 41| 164.768811 165.632030| -0.761303 -0.799716| 0.960072 0.957950| 164.037905 164.865942|
|
||
| 42| 164.768811 165.632030| -0.761303 -0.799716| 0.960072 0.957950| 164.037905 164.865942|
|
||
| 43| 164.768816 165.632034| -0.761305 -0.799716| 0.960072 0.957950| 164.037909 164.865947|
|
||
| 44| 164.768816 165.632034| -0.761305 -0.799716| 0.960072 0.957950| 164.037909 164.865947|
|
||
| 45| 164.769002 165.632245| -0.761557 -0.799993| 0.960104 0.957983| 164.037828 164.865865|
|
||
| 46| 164.769002 165.632245| -0.761557 -0.799993| 0.960104 0.957983| 164.037828 164.865865|
|
||
| 47| 164.769007 165.632249| -0.761557 -0.799993| 0.960104 0.957983| 164.037833 164.865870|
|
||
| 48| 164.769007 165.632249| -0.761557 -0.799993| 0.960104 0.957983| 164.037833 164.865870|
|
||
| 49| 164.770268 165.633506| -0.760372 -0.798945| 0.959799 0.957764| 164.040464 164.868306|
|
||
| 50| 164.771939 165.635074| -0.760552 -0.799090| 0.959760 0.957774| 164.041991 164.869726|
|
||
| 51| 220.983727 222.185802| -2.222849 -2.317111| 0.866160 0.859166| 219.058383 220.195019|
|
||
| 52| 220.983727 222.185802| -2.222849 -2.317111| 0.866160 0.859166| 219.058383 220.195019|
|
||
| 53| 220.984586 222.186607| -2.230008 -2.324491| 0.867015 0.860395| 219.051136 220.186626|
|
||
| 54| 220.984586 222.186607| -2.230008 -2.324491| 0.867015 0.860395| 219.051136 220.186626|
|
||
| 55| 220.984639 222.186652| -2.229993 -2.324475| 0.867014 0.860394| 219.051203 220.186687|
|
||
| 56| 220.984639 222.186652| -2.229993 -2.324475| 0.867014 0.860394| 219.051203 220.186687|
|
||
| 57| 220.985162 222.187120| -2.222948 -2.317230| 0.866192 0.859234| 219.059663 220.196077|
|
||
| 58| 220.985162 222.187120| -2.222948 -2.317230| 0.866192 0.859234| 219.059663 220.196077|
|
||
| 59| 221.004967 222.207080| -2.222199 -2.321751| 0.858286 0.852425| 219.097686 220.227962|
|
||
| 60| 221.040726 222.242183| -2.226174 -2.324368| 0.863495 0.849622| 219.118436 220.267349|
|
||
| 61| 262.261452 263.943235| -2.748225 -2.875322| 0.885302 0.884303| 259.828443 261.400579|
|
||
| 62| 262.378860 264.048471| -2.741753 -2.871356| 0.885861 0.884129| 259.950048 261.509821|
|
||
| 63| 263.326272 264.510396| -1.653918 -1.738854| 0.931071 0.926853| 261.786358 262.898733|
|
||
| 64| 263.879745 265.052766| -1.697637 -1.765354| 0.929330 0.926130| 262.302079 263.417818|
|
||
| 65| 263.879745 265.052766| -1.697637 -1.765354| 0.929330 0.926130| 262.302079 263.417818|
|
||
| 66| 264.041677 265.212891| -1.708951 -1.777041| 0.928603 0.925363| 262.454740 263.568482|
|
||
| 67| 264.041677 265.212891| -1.708951 -1.777041| 0.928603 0.925363| 262.454740 263.568482|
|
||
| 68| 265.091345 266.266398| -1.801161 -1.887557| 0.911355 0.910366| 263.449849 264.548029|
|
||
| 69| 608.433432 608.760244| -0.916671 -0.920231| 0.968756 0.968516| 607.545401 607.868986|
|
||
| 70| 612.380303 612.708050| -1.071487 -1.076323| 0.957165 0.956798| 611.354713 611.678226|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.196686 eV
|
||
UG0W0 HOMO-LUMO gap : 0.196686 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028104 au
|
||
RPA@UG0W0 correlation energy: -0.028293 au
|
||
GM@UG0W0 total energy : -1.053963 au
|
||
GM@UG0W0 correlation energy: -0.054153 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023922 | 0.650961 |
|
||
| 2 | 0.024113 | 0.656139 |
|
||
| 3 | 0.367721 | 10.006191 |
|
||
| 4 | 0.367916 | 10.011508 |
|
||
| 5 | 0.456615 | 12.425139 |
|
||
| 6 | 0.457015 | 12.436014 |
|
||
| 7 | 0.581332 | 15.818859 |
|
||
| 8 | 0.583166 | 15.868754 |
|
||
| 9 | 0.598438 | 16.284319 |
|
||
| 10 | 0.598438 | 16.284319 |
|
||
| 11 | 0.598645 | 16.289971 |
|
||
| 12 | 0.598645 | 16.289971 |
|
||
| 13 | 0.707845 | 19.261449 |
|
||
| 14 | 0.708740 | 19.285788 |
|
||
| 15 | 0.882271 | 24.007825 |
|
||
| 16 | 0.882271 | 24.007825 |
|
||
| 17 | 0.882351 | 24.009996 |
|
||
| 18 | 0.882517 | 24.014522 |
|
||
| 19 | 0.882517 | 24.014522 |
|
||
| 20 | 0.884561 | 24.070136 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.650961 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.630983
|
||
1A -> 4B = 0.260612
|
||
2A -> 1B = 0.655784
|
||
2A -> 3B = 0.307649
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.656139 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.636676
|
||
1A -> 3B = -0.300861
|
||
2A -> 2B = 0.650958
|
||
2A -> 4B = -0.266421
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.006191 eV f = 0.0000 <S**2> = 0.2927
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.623121
|
||
1A -> 4B = -0.135027
|
||
2A -> 1B = 0.743173
|
||
2A -> 3B = -0.184582
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.011508 eV f = 0.0000 <S**2> = 0.2786
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.756490
|
||
1A -> 3B = -0.155396
|
||
2A -> 2B = 0.618401
|
||
2A -> 4B = -0.115095
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.425139 eV f = 0.0000 <S**2> = 0.9482
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.134530
|
||
1A -> 3B = 0.646539
|
||
1A -> 5B = -0.112411
|
||
2A -> 2B = 0.432620
|
||
2A -> 4B = 0.586909
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.436014 eV f = 0.0000 <S**2> = 0.9224
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.455810
|
||
1A -> 4B = 0.549381
|
||
2A -> 1B = -0.117391
|
||
2A -> 3B = 0.667101
|
||
2A -> 5B = -0.109417
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.818859 eV f = 0.0000 <S**2> = 0.9238
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.420070
|
||
1A -> 10B = -0.494036
|
||
2A -> 3B = 0.384230
|
||
2A -> 5B = 0.649221
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.868754 eV f = 0.0000 <S**2> = 0.9166
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.410595
|
||
1A -> 5B = 0.624933
|
||
2A -> 4B = -0.411007
|
||
2A -> 10B = -0.510298
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.284319 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.299466
|
||
1A -> 9B = 0.615680
|
||
2A -> 6B = 0.684903
|
||
2A -> 7B = 0.238199
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.284319 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.615680
|
||
1A -> 9B = 0.299466
|
||
2A -> 6B = -0.238199
|
||
2A -> 7B = 0.684903
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.289971 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.414245
|
||
1A -> 7B = 0.565641
|
||
2A -> 8B = -0.700702
|
||
2A -> 9B = 0.109704
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.289971 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.565641
|
||
1A -> 7B = -0.414245
|
||
2A -> 8B = -0.109704
|
||
2A -> 9B = -0.700702
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.261449 eV f = 0.0000 <S**2> = 0.8752
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.526872
|
||
1A -> 5B = -0.461107
|
||
2A -> 4B = -0.620839
|
||
2A -> 10B = 0.347402
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.285788 eV f = 0.0000 <S**2> = 0.8751
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.647649
|
||
1A -> 10B = 0.322802
|
||
2A -> 3B = 0.506691
|
||
2A -> 5B = -0.464609
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.007825 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.604515
|
||
1A -> 7B = 0.374692
|
||
2A -> 8B = 0.684657
|
||
2A -> 9B = 0.159240
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.007825 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.374692
|
||
1A -> 7B = 0.604515
|
||
2A -> 8B = 0.159240
|
||
2A -> 9B = -0.684657
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.009996 eV f = 0.0000 <S**2> = 0.9970
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.102487
|
||
1A -> 5B = 0.610742
|
||
2A -> 10B = 0.778340
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.014522 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.533314
|
||
1A -> 9B = 0.493957
|
||
2A -> 6B = -0.686220
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.014522 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.493957
|
||
1A -> 9B = 0.533314
|
||
2A -> 7B = -0.686220
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.070136 eV f = 0.0000 <S**2> = 0.9964
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.798781
|
||
2A -> 3B = 0.106135
|
||
2A -> 5B = 0.583412
|
||
|
||
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 = -0.9998107035
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.513 seconds
|
||
|
||
Total CPU time for QuAcK = 18.107 seconds
|
||
|