2620 lines
187 KiB
Plaintext
2620 lines
187 KiB
Plaintext
210 significant shell pairs computed in 0.000114 seconds
|
|
0
|
|
Computed Electron repulsion integrals Integrals in parallel in 4.317561 seconds
|
|
|
|
******************************************************************************************
|
|
* QuAcK QuAcK QuAcK *
|
|
* __ __ __ __ __ __ __ __ __ *
|
|
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
|
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
|
*|--------------------------------------------------------------------------------------|*
|
|
******************************************************************************************
|
|
|
|
----------------------
|
|
Number of atoms 2
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of spin-up electron 1
|
|
Number of spin-down electron 1
|
|
Total number of electron 2
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of core electron 0
|
|
Number of Rydberg electron 0
|
|
----------------------
|
|
|
|
------------------
|
|
Molecular geometry
|
|
------------------
|
|
Atom n. 1
|
|
Z = 1.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
|
Atom n. 2
|
|
Z = 1.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 2.8345891882
|
|
|
|
------------------
|
|
Nuclear repulsion energy = 0.3527848071
|
|
------------------
|
|
|
|
Gaussian basis set
|
|
------------------
|
|
Atom n. 1
|
|
number of shells 10
|
|
------------------
|
|
s-type shell with K = 6
|
|
Exponents Contraction
|
|
82.6400000000 0.0020060000
|
|
12.4100000000 0.0153430000
|
|
2.8240000000 0.0755790000
|
|
0.7977000000 0.2568750000
|
|
0.2581000000 0.4973680000
|
|
0.0898900000 0.2961330000
|
|
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
|
|
------------------
|
|
Atom n. 2
|
|
number of shells 10
|
|
------------------
|
|
s-type shell with K = 6
|
|
Exponents Contraction
|
|
82.6400000000 0.0020060000
|
|
12.4100000000 0.0153430000
|
|
2.8240000000 0.0755790000
|
|
0.7977000000 0.2568750000
|
|
0.2581000000 0.4973680000
|
|
0.0898900000 0.2961330000
|
|
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
|
|
------------------
|
|
|
|
------------------
|
|
Number of basis functions 70
|
|
------------------
|
|
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 1.165 seconds
|
|
|
|
|
|
Lowdin orthogonalization
|
|
|
|
|
|
************************************************
|
|
* Unrestricted Hartree-Fock calculation *
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------------
|
|
| # | E(UHF) | Ex(UHF) | Conv |
|
|
----------------------------------------------------------
|
|
| 1 | -0.9713644114 | -0.5561635362 | 1.000000 |
|
|
| 2 | -1.0059591092 | -0.5021964695 | 0.019055 |
|
|
| 3 | -1.0086595145 | -0.4931070360 | 0.012989 |
|
|
| 4 | -1.0100575061 | -0.4948069436 | 0.013264 |
|
|
| 5 | -1.0116274995 | -0.4998816795 | 0.014248 |
|
|
| 6 | -1.0133963412 | -0.5066406970 | 0.014847 |
|
|
| 7 | -1.0152620409 | -0.5145203328 | 0.014904 |
|
|
| 8 | -1.0170821853 | -0.5230754390 | 0.014371 |
|
|
| 9 | -1.0187153608 | -0.5318059723 | 0.013286 |
|
|
| 10 | -1.0200620172 | -0.5402066572 | 0.011776 |
|
|
| 11 | -1.0210863825 | -0.5478625182 | 0.010038 |
|
|
| 12 | -1.0218107267 | -0.5545132452 | 0.008271 |
|
|
| 13 | -1.0222916084 | -0.5600620050 | 0.006622 |
|
|
| 14 | -1.0225945605 | -0.5645418234 | 0.005181 |
|
|
| 15 | -1.0227775393 | -0.5680660777 | 0.003981 |
|
|
| 16 | -1.0228844610 | -0.5707836601 | 0.003016 |
|
|
| 17 | -1.0229453700 | -0.5728476000 | 0.002261 |
|
|
| 18 | -1.0229794045 | -0.5743973341 | 0.001681 |
|
|
| 19 | -1.0229981490 | -0.5755511359 | 0.001243 |
|
|
| 20 | -1.0230083622 | -0.5764047854 | 0.000915 |
|
|
| 21 | -1.0230138829 | -0.5770334541 | 0.000671 |
|
|
| 22 | -1.0230168497 | -0.5774948694 | 0.000491 |
|
|
| 23 | -1.0230184371 | -0.5778326891 | 0.000359 |
|
|
| 24 | -1.0230192839 | -0.5780795719 | 0.000262 |
|
|
| 25 | -1.0230197345 | -0.5782597584 | 0.000191 |
|
|
| 26 | -1.0230199740 | -0.5783911401 | 0.000139 |
|
|
| 27 | -1.0230201010 | -0.5784868688 | 0.000101 |
|
|
| 28 | -1.0230201684 | -0.5785565841 | 0.000074 |
|
|
| 29 | -1.0230202041 | -0.5786073359 | 0.000054 |
|
|
| 30 | -1.0230202230 | -0.5786442725 | 0.000039 |
|
|
| 31 | -1.0230202330 | -0.5786711494 | 0.000028 |
|
|
| 32 | -1.0230202383 | -0.5786907034 | 0.000021 |
|
|
| 33 | -1.0230202411 | -0.5787049283 | 0.000015 |
|
|
| 34 | -1.0230202425 | -0.5787152756 | 0.000011 |
|
|
| 35 | -1.0230202433 | -0.5787228019 | 0.000008 |
|
|
| 36 | -1.0230202437 | -0.5787282762 | 0.000006 |
|
|
| 37 | -1.0230202440 | -0.5787322577 | 0.000004 |
|
|
| 38 | -1.0230202441 | -0.5787351534 | 0.000003 |
|
|
| 39 | -1.0230202441 | -0.5787372595 | 0.000002 |
|
|
| 40 | -1.0230202442 | -0.5787387912 | 0.000002 |
|
|
| 41 | -1.0230202442 | -0.5787399052 | 0.000001 |
|
|
| 42 | -1.0230202442 | -0.5787407154 | 0.000001 |
|
|
| 43 | -1.0230202442 | -0.5787413046 | 0.000001 |
|
|
| 44 | -1.0230202442 | -0.5787417331 | 0.000000 |
|
|
| 45 | -1.0230202442 | -0.5787420448 | 0.000000 |
|
|
| 46 | -1.0230202442 | -0.5787422714 | 0.000000 |
|
|
| 47 | -1.0230202442 | -0.5787424363 | 0.000000 |
|
|
| 48 | -1.0230202442 | -0.5787425561 | 0.000000 |
|
|
| 49 | -1.0230202442 | -0.5787426433 | 0.000000 |
|
|
----------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -1.7647488711 au
|
|
One-electron a energy: -0.8823744356 au
|
|
One-electron b energy: -0.8823744356 au
|
|
Kinetic energy: 0.9061116754 au
|
|
Kinetic a energy: 0.4530558377 au
|
|
Kinetic b energy: 0.4530558377 au
|
|
Potential energy: -2.6708605465 au
|
|
Potential a energy: -1.3354302732 au
|
|
Potential b energy: -1.3354302732 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.3889438198 au
|
|
Two-electron aa energy: -0.0000000000 au
|
|
Two-electron ab energy: 0.3889438198 au
|
|
Two-electron bb energy: 0.0000000000 au
|
|
Hartree energy: 0.9676864631 au
|
|
Hartree aa energy: 0.2893713217 au
|
|
Hartree ab energy: 0.3889438198 au
|
|
Hartree bb energy: 0.2893713217 au
|
|
Exchange energy: -0.5787426433 au
|
|
Exchange a energy: -0.2893713217 au
|
|
Exchange b energy: -0.2893713217 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.3758050513 au
|
|
Nuclear repulsion: 0.3527848071 au
|
|
UHF energy: -1.0230202442 au
|
|
-------------------------------------------------
|
|
UHF HOMO a energy: -13.426930 eV
|
|
UHF LUMO a energy: 1.859696 eV
|
|
UHF HOMOa-LUMOa gap: 15.286626 eV
|
|
-------------------------------------------------
|
|
UHF HOMO b energy: -13.426930 eV
|
|
UHF LUMO b energy: 1.859696 eV
|
|
UHF HOMOb-LUMOb gap : 15.286626 eV
|
|
-------------------------------------------------
|
|
S (exact) : 1.000000
|
|
S : 1.818186
|
|
<S**2> (exact) : 0.000000
|
|
<S**2> : 0.576450
|
|
-------------------------------------------------
|
|
Dipole moment (Debye)
|
|
X Y Z Tot.
|
|
0.000000 0.000000 0.000000 0.000000
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
UHF spin-up orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.93903947 0.33364209 -0.09661328 0.14471148 0.00000000
|
|
2 -0.01043042 0.01905124 -0.23926327 -0.11679399 0.00000000
|
|
3 -0.01424859 -0.15860206 2.36590049 1.13026359 0.00000000
|
|
4 -0.00006398 0.68806474 -1.99592936 -1.62061634 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.18043222
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49589001
|
|
7 0.00210071 0.01537325 0.01933228 -0.15893355 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.64987749
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78608766
|
|
10 -0.00445344 -0.07417468 -0.06772567 0.57165281 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.35961800
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.98835441
|
|
13 0.01152300 -0.01820813 0.04079733 -0.29757484 0.00000000
|
|
14 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064782
|
|
17 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178043
|
|
19 0.00090228 0.00180029 -0.02061304 -0.00989278 0.00000000
|
|
20 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00416154
|
|
23 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01143735
|
|
25 0.00281057 0.01149128 -0.25106986 -0.09210853 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26254243
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32269020
|
|
28 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.11741254
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.11756898
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72155722
|
|
33 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32312014
|
|
35 0.00301049 0.02517052 0.03195815 -0.22940400 0.00000000
|
|
36 0.26138498 -0.72424754 -0.08808978 -0.11690206 0.00000000
|
|
37 -0.01944531 -0.02916000 -0.11548966 0.33615498 0.00000000
|
|
38 -0.05470590 0.72938600 1.01641317 -2.67221723 0.00000000
|
|
39 -0.03774645 -1.16690384 -0.18220990 2.41188807 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14609606
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.40152241
|
|
42 -0.00354430 0.02683472 -0.09270983 -0.07338533 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52963372
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.45561627
|
|
45 0.00243548 -0.10409381 0.34133244 0.26582999 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.26881497
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73879634
|
|
48 -0.01752192 0.03508847 -0.14247071 -0.13156242 0.00000000
|
|
49 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068415
|
|
52 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00188029
|
|
54 0.00120547 -0.00803176 -0.00828057 0.02174990 0.00000000
|
|
55 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00460546
|
|
58 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265740
|
|
60 0.00425754 -0.07067324 -0.12631428 0.27157225 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21332754
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26220031
|
|
63 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09540298
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09543067
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.58629772
|
|
68 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26227642
|
|
70 -0.00379822 0.03996599 -0.13827538 -0.10172002 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.11575225 0.00000000 0.00000000 0.61940367
|
|
2 0.00000000 -0.08187127 0.00000000 0.00000000 -0.05980423
|
|
3 0.00000000 0.87939114 0.00000000 0.00000000 0.38752524
|
|
4 0.00000000 -0.35482597 0.00000000 0.00000000 1.01565397
|
|
5 0.49589001 0.00000000 0.16868246 -0.49830031 0.00000000
|
|
6 0.18043222 0.00000000 -0.49830031 -0.16868246 0.00000000
|
|
7 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561
|
|
8 -1.78608766 0.00000000 -0.61266934 1.80987004 0.00000000
|
|
9 -0.64987749 0.00000000 1.80987004 0.61266934 0.00000000
|
|
10 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461
|
|
11 0.98835441 0.00000000 0.38640643 -1.14147284 0.00000000
|
|
12 0.35961800 0.00000000 -1.14147284 -0.38640643 0.00000000
|
|
13 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249
|
|
14 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00178043 0.00000000 -0.00000979 0.00002893 0.00000000
|
|
17 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
|
|
18 0.00064782 0.00000000 0.00002893 0.00000979 0.00000000
|
|
19 0.00000000 -0.00978516 0.00000000 0.00000000 -0.00435685
|
|
20 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01143735 0.00000000 0.00027171 -0.00080265 0.00000000
|
|
23 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
|
|
24 -0.00416154 0.00000000 -0.00080265 -0.00027171 0.00000000
|
|
25 0.00000000 -0.07009584 0.00000000 0.00000000 0.11616110
|
|
26 0.72155722 0.00000000 0.24388867 -0.72046496 0.00000000
|
|
27 0.11741254 0.00000000 -0.32220173 -0.10907033 0.00000000
|
|
28 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
|
29 0.32269020 0.00000000 0.10907033 -0.32220173 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.32312014 0.00000000 0.10977062 -0.32427045 0.00000000
|
|
32 0.26254243 0.00000000 -0.72046496 -0.24388867 0.00000000
|
|
33 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
|
34 0.11756898 0.00000000 -0.32427045 -0.10977062 0.00000000
|
|
35 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074
|
|
36 0.00000000 -0.04323730 0.00000000 0.00000000 -0.39392240
|
|
37 0.00000000 -0.12743630 0.00000000 0.00000000 0.18629774
|
|
38 0.00000000 1.16383924 0.00000000 0.00000000 -0.94937692
|
|
39 0.00000000 -0.41052650 0.00000000 0.00000000 -0.95779360
|
|
40 0.40152241 0.00000000 -0.21559751 0.63689082 0.00000000
|
|
41 0.14609606 0.00000000 0.63689082 0.21559751 0.00000000
|
|
42 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176
|
|
43 -1.45561627 0.00000000 0.78702483 -2.32492891 0.00000000
|
|
44 -0.52963372 0.00000000 -2.32492891 -0.78702483 0.00000000
|
|
45 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786
|
|
46 0.73879634 0.00000000 -0.46222751 1.36545386 0.00000000
|
|
47 0.26881497 0.00000000 1.36545386 0.46222751 0.00000000
|
|
48 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484
|
|
49 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00188029 0.00000000 -0.00004254 0.00012567 0.00000000
|
|
52 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
|
|
53 -0.00068415 0.00000000 0.00012567 0.00004254 0.00000000
|
|
54 0.00000000 -0.01194834 0.00000000 0.00000000 0.00871257
|
|
55 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.01265740 0.00000000 0.00081886 -0.00241897 0.00000000
|
|
58 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987
|
|
59 0.00460546 0.00000000 -0.00241897 -0.00081886 0.00000000
|
|
60 0.00000000 -0.09040777 0.00000000 0.00000000 -0.03541453
|
|
61 0.58629772 0.00000000 -0.31276652 0.92393517 0.00000000
|
|
62 0.09540298 0.00000000 0.41319637 0.13987344 0.00000000
|
|
63 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
|
|
64 0.26220031 0.00000000 -0.13987344 0.41319637 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.26227642 0.00000000 -0.14063868 0.41545695 0.00000000
|
|
67 0.21332754 0.00000000 0.92393517 0.31276652 0.00000000
|
|
68 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
|
|
69 0.09543067 0.00000000 0.41545695 0.14063868 0.00000000
|
|
70 0.00000000 0.76661123 0.00000000 0.00000000 1.15284024
|
|
11 12 13 14 15
|
|
1 2.61475169 -0.88435166 -0.26336394 0.00000000 0.00000000
|
|
2 1.40337854 -0.70837662 -0.08178845 0.00000000 0.00000000
|
|
3 -6.84832003 3.52077466 0.50731914 0.00000000 0.00000000
|
|
4 0.59142867 -0.50662955 -0.06321167 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 1.54612075 -0.26277595
|
|
6 0.00000000 0.00000000 0.00000000 -0.26277595 -1.54612075
|
|
7 -0.24287249 0.01401612 -1.47301311 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -5.86209873 0.99631194
|
|
9 0.00000000 0.00000000 0.00000000 0.99631194 5.86209873
|
|
10 0.93820346 -0.05388012 5.66821873 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 1.12293478 -0.19085201
|
|
12 0.00000000 0.00000000 0.00000000 -0.19085201 -1.12293478
|
|
13 -0.71827892 0.90155609 -1.25185310 0.00000000 0.00000000
|
|
14 0.05356861 -0.00918736 0.00757567 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.03874636 -0.00658526
|
|
17 0.05356861 -0.00918736 0.00757567 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.00658526 -0.03874636
|
|
19 0.05868587 -0.02951127 -0.01387055 0.00000000 0.00000000
|
|
20 0.96036866 -0.43818627 -0.08081012 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.30460547 0.05177021
|
|
23 0.96036866 -0.43818627 -0.08081012 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.05177021 0.30460547
|
|
25 0.95490795 -0.26646361 0.05746707 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 2.28505457 -0.38836384
|
|
27 0.00000000 0.00000000 0.00000000 -0.17368159 -1.02190747
|
|
28 -0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 1.02190747 -0.17368159
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 1.02011966 -0.17337773
|
|
32 0.00000000 0.00000000 0.00000000 -0.38836384 -2.28505457
|
|
33 -0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.17337773 -1.02011966
|
|
35 -0.36064769 0.01104472 -2.22337709 0.00000000 0.00000000
|
|
36 1.04565022 2.67292554 -0.32367312 0.00000000 0.00000000
|
|
37 0.30779414 1.51599838 -0.13029693 0.00000000 0.00000000
|
|
38 -1.43824383 -7.45118348 0.71167900 0.00000000 0.00000000
|
|
39 0.01335736 0.74165797 -0.00969130 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 1.19138442 -0.20248559
|
|
41 0.00000000 0.00000000 0.00000000 -0.20248559 -1.19138442
|
|
42 0.03361190 0.19458448 1.37143892 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -4.49247452 0.76353303
|
|
44 0.00000000 0.00000000 0.00000000 0.76353303 4.49247452
|
|
45 -0.14220056 -0.75794151 -5.25317899 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.80061885 -0.13607177
|
|
47 0.00000000 0.00000000 0.00000000 -0.13607177 -0.80061885
|
|
48 -0.55350347 1.02818074 1.05377960 0.00000000 0.00000000
|
|
49 0.02833480 0.05020346 0.00799614 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.03828247 0.00650642
|
|
52 0.02833480 0.05020346 0.00799614 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00650642 0.03828247
|
|
54 0.01347100 0.06561573 -0.01679278 0.00000000 0.00000000
|
|
55 0.26504363 1.04577744 -0.11080360 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.29976738 -0.05094793
|
|
58 0.26504363 1.04577744 -0.11080360 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.05094793 -0.29976738
|
|
60 0.40186425 0.93913673 0.04501458 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 1.76256893 -0.29956310
|
|
62 0.00000000 0.00000000 0.00000000 -0.13396869 -0.78824479
|
|
63 0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.78824479 -0.13396869
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.78455970 -0.13334238
|
|
67 0.00000000 0.00000000 0.00000000 -0.29956310 -1.76256893
|
|
68 0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.13334238 -0.78455970
|
|
70 0.06276877 0.28599212 2.07513811 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 1.65709786 0.05883952 0.00000000 0.00000000 -0.08281203
|
|
6 -0.05883952 1.65709786 0.00000000 0.00000000 0.03918960
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -6.31352535 -0.22417793 0.00000000 0.00000000 0.33169596
|
|
9 0.22417793 -6.31352535 0.00000000 0.00000000 -0.15697032
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 1.30899073 0.04647908 0.00000000 0.00000000 -0.23767388
|
|
12 -0.04647908 1.30899073 0.00000000 0.00000000 0.11247573
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.09583535 -0.00044003 0.00000000
|
|
15 0.00000000 0.00000000 -0.00050810 -0.11066113 0.00000000
|
|
16 -0.04567705 -0.00162188 0.00000000 0.00000000 -0.05957123
|
|
17 0.00000000 0.00000000 -0.09583535 0.00044003 0.00000000
|
|
18 0.00162188 -0.04567705 0.00000000 0.00000000 0.02819122
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.68236870 0.00313312 0.00000000
|
|
21 0.00000000 0.00000000 0.00361781 0.78793151 0.00000000
|
|
22 0.37673182 0.01337683 0.00000000 0.00000000 0.44197629
|
|
23 0.00000000 0.00000000 0.68236870 -0.00313312 0.00000000
|
|
24 -0.01337683 0.37673182 0.00000000 0.00000000 -0.20915889
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 2.44058805 0.08665935 0.00000000 0.00000000 -0.10921635
|
|
27 -0.03875524 1.09146416 0.00000000 0.00000000 0.02311426
|
|
28 0.00000000 0.00000000 -0.00766225 0.00003518 0.00000000
|
|
29 1.09146416 0.03875524 0.00000000 0.00000000 -0.04884304
|
|
30 0.00000000 0.00000000 0.00004062 0.00884760 0.00000000
|
|
31 1.09450476 0.03886320 0.00000000 0.00000000 -0.05938433
|
|
32 -0.08665935 2.44058805 0.00000000 0.00000000 0.05168506
|
|
33 0.00000000 0.00000000 0.00766225 -0.00003518 0.00000000
|
|
34 -0.03886320 1.09450476 0.00000000 0.00000000 0.02810278
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 -1.17105374 -0.04158127 0.00000000 0.00000000 1.43063436
|
|
41 0.04158127 -1.17105374 0.00000000 0.00000000 -0.67702704
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 4.45074117 0.15803500 0.00000000 0.00000000 -5.41729538
|
|
44 -0.15803500 4.45074117 0.00000000 0.00000000 2.56365678
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 -1.05766509 -0.03755512 0.00000000 0.00000000 0.99096050
|
|
47 0.03755512 -1.05766509 0.00000000 0.00000000 -0.46895774
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.08513664 -0.00039091 0.00000000
|
|
50 0.00000000 0.00000000 -0.00045138 -0.09830732 0.00000000
|
|
51 0.04194838 0.00148949 0.00000000 0.00000000 0.05909406
|
|
52 0.00000000 0.00000000 -0.08513664 0.00039091 0.00000000
|
|
53 -0.00148949 0.04194838 0.00000000 0.00000000 -0.02796541
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 -0.58995214 0.00270878 0.00000000
|
|
56 0.00000000 0.00000000 0.00312783 0.68121806 0.00000000
|
|
57 -0.28986474 -0.01029239 0.00000000 0.00000000 -0.45435610
|
|
58 0.00000000 0.00000000 0.58995214 -0.00270878 0.00000000
|
|
59 0.01029239 -0.28986474 0.00000000 0.00000000 0.21501746
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -1.71309878 -0.06082797 0.00000000 0.00000000 2.11252386
|
|
62 0.02720310 -0.76612106 0.00000000 0.00000000 -0.44708900
|
|
63 0.00000000 0.00000000 0.00909563 -0.00004176 0.00000000
|
|
64 -0.76612106 -0.02720310 0.00000000 0.00000000 0.94474939
|
|
65 0.00000000 0.00000000 -0.00004822 -0.01050273 0.00000000
|
|
66 -0.77595268 -0.02755219 0.00000000 0.00000000 0.94230824
|
|
67 0.06082797 -1.71309878 0.00000000 0.00000000 -0.99972140
|
|
68 0.00000000 0.00000000 -0.00909563 0.00004176 0.00000000
|
|
69 0.02755219 -0.77595268 0.00000000 0.00000000 -0.44593376
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 -0.23150727 0.23737331
|
|
2 0.00000000 0.00000000 0.00000000 0.26093794 0.22549374
|
|
3 0.00000000 0.00000000 0.00000000 -0.39268232 -0.10896218
|
|
4 0.00000000 0.00000000 0.00000000 -0.73749818 -0.13022985
|
|
5 0.03918960 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.08281203 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 -1.66258841 -0.98742918
|
|
8 -0.15697032 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.33169596 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 6.42694931 3.66642305
|
|
11 0.11247573 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.23767388 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.34386882 -0.77105647
|
|
14 0.00000000 0.08260216 0.00018848 -0.03717142 -0.04256122
|
|
15 0.00000000 0.00021764 -0.09538076 0.00000000 0.00000000
|
|
16 0.02819122 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.08260216 -0.00018848 -0.03717142 -0.04256122
|
|
18 0.05957123 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.01897909 0.06704877
|
|
20 0.00000000 -0.63993417 -0.00146017 0.04192558 0.39755130
|
|
21 0.00000000 -0.00168606 0.73893233 0.00000000 0.00000000
|
|
22 -0.20915889 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.63993417 0.00146017 0.04192558 0.39755130
|
|
24 -0.44197629 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -0.45322032 -0.72779323
|
|
26 0.05168506 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.04884304 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.01330138 0.00003035 -1.07810070 -0.66928510
|
|
29 0.02311426 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00003505 -0.01535911 0.00000000 0.00000000
|
|
31 0.02810278 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.10921635 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.01330138 -0.00003035 -1.07810070 -0.66928510
|
|
34 0.05938433 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -2.39439977 -1.42311596
|
|
36 0.00000000 0.00000000 0.00000000 0.24006482 0.22905023
|
|
37 0.00000000 0.00000000 0.00000000 -0.24506699 0.23758326
|
|
38 0.00000000 0.00000000 0.00000000 0.44237926 -0.09988397
|
|
39 0.00000000 0.00000000 0.00000000 0.71913979 -0.17952191
|
|
40 -0.67702704 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -1.43063436 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -1.69858375 1.12979857
|
|
43 2.56365678 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 5.41729538 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 6.54476577 -4.21191472
|
|
46 -0.46895774 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.99096050 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -2.34133427 0.89907849
|
|
49 0.00000000 -0.09673209 -0.00022072 0.03196599 -0.04435115
|
|
50 0.00000000 -0.00025486 0.11169659 0.00000000 0.00000000
|
|
51 -0.02796541 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.09673209 0.00022072 0.03196599 -0.04435115
|
|
53 -0.05909406 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 -0.01555562 0.06770738
|
|
55 0.00000000 0.72743008 0.00165982 -0.03159567 0.39051742
|
|
56 0.00000000 0.00191659 -0.83996390 0.00000000 0.00000000
|
|
57 0.21501746 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.72743008 -0.00165982 -0.03159567 0.39051742
|
|
59 0.45435610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.36980185 -0.72623786
|
|
61 -0.99972140 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.94474939 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.01149192 0.00002622 -1.09826852 0.76091018
|
|
64 -0.44708900 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00003028 -0.01326972 0.00000000 0.00000000
|
|
66 -0.44593376 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -2.11252386 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.01149192 -0.00002622 -1.09826852 0.76091018
|
|
69 -0.94230824 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -2.45151302 1.62856103
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 1.47285608 0.36700793 0.54798496
|
|
2 0.00000000 0.00000000 0.11605280 0.38557473 -0.53504749
|
|
3 0.00000000 0.00000000 -6.20092110 -3.22321895 -0.10967550
|
|
4 0.00000000 0.00000000 0.47885036 0.33125995 0.25756214
|
|
5 0.01681247 -0.12377178 0.00000000 0.00000000 0.00000000
|
|
6 0.12377178 0.01681247 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.12002907 0.00898739 -0.26689124
|
|
8 -0.06253747 0.46039475 0.00000000 0.00000000 0.00000000
|
|
9 -0.46039475 -0.06253747 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -0.35452987 0.00043991 1.25067457
|
|
11 0.05995063 -0.44135071 0.00000000 0.00000000 0.00000000
|
|
12 0.44135071 0.05995063 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.53575352 -1.18552549 1.34158483
|
|
14 0.00000000 0.00000000 0.08316074 -0.00059120 0.09596604
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01482640 0.10915054 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.08316074 -0.00059120 0.09596604
|
|
18 -0.10915054 -0.01482640 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.16475221 0.08447435 -0.10215383
|
|
20 0.00000000 0.00000000 1.99594645 0.83967888 0.01041800
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.12908645 -0.95032185 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 1.99594645 0.83967888 0.01041800
|
|
24 0.95032185 0.12908645 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.26056838 -0.10804655 1.98817426
|
|
26 0.02623026 -0.19310461 0.00000000 0.00000000 0.00000000
|
|
27 0.08635901 0.01173053 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.08763137 0.00639820 -0.13383442
|
|
29 0.01173053 -0.08635901 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00451940 -0.03327138 0.00000000 0.00000000 0.00000000
|
|
32 0.19310461 0.02623026 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.08763137 0.00639820 -0.13383442
|
|
34 0.03327138 0.00451940 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.18946281 0.01227516 -0.42555779
|
|
36 0.00000000 0.00000000 0.58905904 -1.38388356 -0.59179535
|
|
37 0.00000000 0.00000000 -0.24443294 -0.28710203 0.55724360
|
|
38 0.00000000 0.00000000 -1.17501158 6.79217347 0.23764300
|
|
39 0.00000000 0.00000000 0.01926174 -0.56176873 -0.26313717
|
|
40 -0.01703011 0.12537402 0.00000000 0.00000000 0.00000000
|
|
41 -0.12537402 -0.01703011 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.10413751 0.11537241 -0.29930214
|
|
43 0.06384805 -0.47004309 0.00000000 0.00000000 0.00000000
|
|
44 0.47004309 0.06384805 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.36800381 -0.33734369 1.34548656
|
|
46 -0.05999019 0.44164195 0.00000000 0.00000000 0.00000000
|
|
47 -0.44164195 -0.05999019 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.60764585 -1.15599124 1.33449896
|
|
49 0.00000000 0.00000000 0.04795168 -0.06072963 -0.09905988
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01557290 0.11464616 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.04795168 -0.06072963 -0.09905988
|
|
53 -0.11464616 -0.01557290 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.03497583 -0.18294400 0.10162561
|
|
55 0.00000000 0.00000000 0.54412010 -2.08053750 -0.05126175
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.13255421 -0.97585115 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.54412010 -2.08053750 -0.05126175
|
|
59 0.97585115 0.13255421 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.79065156 -0.88053905 -2.03970909
|
|
61 -0.02645884 0.19478741 0.00000000 0.00000000 0.00000000
|
|
62 -0.08711158 -0.01183275 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.07227767 0.08226962 -0.15408703
|
|
64 -0.01183275 0.08711158 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.00496713 0.03656754 0.00000000 0.00000000 0.00000000
|
|
67 -0.19478741 -0.02645884 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -0.07227767 0.08226962 -0.15408703
|
|
69 -0.03656754 -0.00496713 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -0.16135426 0.17953480 -0.46995339
|
|
31 32 33 34 35
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.16118977
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09463597
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.04647335
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.09855971
|
|
5 -3.19109328 -0.56635092 -2.44023031 0.96098337 0.00000000
|
|
6 0.56635092 -3.19109328 0.96098337 2.44023031 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -3.24279902
|
|
8 9.90327369 1.75761963 7.66560019 -3.01877830 0.00000000
|
|
9 -1.75761963 9.90327369 -3.01877830 -7.66560019 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -0.00000000 10.27491614
|
|
11 -0.96351968 -0.17100417 -0.90191459 0.35518161 0.00000000
|
|
12 0.17100417 -0.96351968 0.35518161 0.90191459 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.10566152
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02882343
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.01194447 0.00211989 -0.01595494 0.00628319 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.02882343
|
|
18 -0.00211989 0.01194447 0.00628319 0.01595494 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00825500
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06866569
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.03891024 -0.00690574 0.03256454 -0.01282419 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06866569
|
|
24 0.00690574 -0.03891024 -0.01282419 -0.03256454 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02989468
|
|
26 -4.78880995 -0.84991152 -3.60985875 1.42159296 0.00000000
|
|
27 0.38009199 -2.14162091 0.63575570 1.61437791 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.06896487
|
|
29 -2.14162091 -0.38009199 -1.61437791 0.63575570 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -2.11563318 -0.37547972 -1.66172930 0.65440308 0.00000000
|
|
32 0.84991152 -4.78880995 1.42159296 3.60985875 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -2.06896487
|
|
34 0.37547972 -2.11563318 0.65440308 1.66172930 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -5.13613419
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.18442612
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09388503
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05798728
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.05648883
|
|
40 -2.23200002 -0.39613235 3.23244807 -1.27296544 0.00000000
|
|
41 0.39613235 -2.23200002 -1.27296544 -3.23244807 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 2.81421031
|
|
43 6.89613192 1.22391617 -10.12258615 3.98636019 0.00000000
|
|
44 -1.22391617 6.89613192 3.98636019 10.12258615 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -8.88689902
|
|
46 -0.61537078 -0.10921517 1.12947234 -0.44479578 0.00000000
|
|
47 0.10921517 -0.61537078 -0.44479578 -1.12947234 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.96682824
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02703285
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01630204 -0.00289326 -0.01155742 0.00455141 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.02703285
|
|
53 0.00289326 -0.01630204 0.00455141 0.01155742 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00027707
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07523385
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.04900553 0.00869744 0.01933586 -0.00761463 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07523385
|
|
59 -0.00869744 0.04900553 -0.00761463 -0.01933586 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.07820966
|
|
61 -3.37330878 -0.59869028 4.81270537 -1.89528415 0.00000000
|
|
62 0.26774243 -1.50858955 -0.84759684 -2.15230727 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 1.79729478
|
|
64 -1.50858955 -0.26774243 2.15230727 -0.84759684 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.47046991 -0.26097701 2.18666263 -0.86112627 0.00000000
|
|
67 0.59869028 -3.37330878 -1.89528415 -4.81270537 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 1.79729478
|
|
69 0.26097701 -1.47046991 -0.86112627 -2.18666263 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 4.51855529
|
|
36 37 38 39 40
|
|
1 -0.22864495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.03149863 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.05805343 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.39055904 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 -0.34414879 0.19817309 0.00000000 0.00000000
|
|
6 0.00000000 -0.19817309 -0.34414879 0.00000000 0.00000000
|
|
7 -3.97948335 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 1.15099965 -0.66278646 0.00000000 0.00000000
|
|
9 0.00000000 0.66278646 1.15099965 0.00000000 0.00000000
|
|
10 12.84830084 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -0.13493562 0.07770072 0.00000000 0.00000000
|
|
12 0.00000000 -0.07770072 -0.13493562 0.00000000 0.00000000
|
|
13 -1.31713073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00871216 0.00000000 0.00000000 -0.02080417 -0.00000550
|
|
15 0.00000000 0.00000000 0.00000000 0.00000635 -0.02402259
|
|
16 0.00000000 -0.01182006 0.00680641 0.00000000 0.00000000
|
|
17 0.00871216 0.00000000 0.00000000 0.02080417 0.00000550
|
|
18 0.00000000 -0.00680641 -0.01182006 0.00000000 0.00000000
|
|
19 -0.08247185 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.05204962 0.00000000 0.00000000 -0.02487944 -0.00000658
|
|
21 0.00000000 0.00000000 0.00000000 0.00000760 -0.02872831
|
|
22 0.00000000 0.06333902 -0.03647286 0.00000000 0.00000000
|
|
23 -0.05204962 0.00000000 0.00000000 0.02487944 0.00000658
|
|
24 0.00000000 0.03647286 0.06333902 0.00000000 0.00000000
|
|
25 0.92352265 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -0.16143558 0.09296034 0.00000000 0.00000000
|
|
27 0.00000000 -0.04157313 -0.07219619 0.00000000 0.00000000
|
|
28 -2.56215288 0.00000000 0.00000000 0.61650575 0.00016304
|
|
29 0.00000000 -0.07219619 0.04157313 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 -0.00018826 0.71187952
|
|
31 0.00000000 -0.88121239 0.50743338 0.00000000 0.00000000
|
|
32 0.00000000 -0.09296034 -0.16143558 0.00000000 0.00000000
|
|
33 -2.56215288 0.00000000 0.00000000 -0.61650575 -0.00016304
|
|
34 0.00000000 -0.50743338 -0.88121239 0.00000000 0.00000000
|
|
35 -5.77130692 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.19863317 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.01705216 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -0.03993134 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.40069601 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 -0.36187816 0.20838229 0.00000000 0.00000000
|
|
41 0.00000000 -0.20838229 -0.36187816 0.00000000 0.00000000
|
|
42 -4.27328096 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 1.20766550 -0.69541667 0.00000000 0.00000000
|
|
44 0.00000000 0.69541667 1.20766550 0.00000000 0.00000000
|
|
45 13.78566687 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.13884561 0.07995223 0.00000000 0.00000000
|
|
47 0.00000000 -0.07995223 -0.13884561 0.00000000 0.00000000
|
|
48 -1.41480500 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.01186179 0.00000000 0.00000000 -0.02149119 -0.00000568
|
|
50 0.00000000 0.00000000 0.00000000 0.00000656 -0.02481589
|
|
51 0.00000000 0.01117561 -0.00643531 0.00000000 0.00000000
|
|
52 -0.01186179 0.00000000 0.00000000 0.02149119 0.00000568
|
|
53 0.00000000 0.00643531 0.01117561 0.00000000 0.00000000
|
|
54 0.08317410 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.04298644 0.00000000 0.00000000 -0.02761646 -0.00000730
|
|
56 0.00000000 0.00000000 0.00000000 0.00000843 -0.03188874
|
|
57 0.00000000 -0.06890494 0.03967791 0.00000000 0.00000000
|
|
58 0.04298644 0.00000000 0.00000000 0.02761646 0.00000730
|
|
59 0.00000000 -0.03967791 -0.06890494 0.00000000 0.00000000
|
|
60 -0.92474918 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -0.19427297 0.11186927 0.00000000 0.00000000
|
|
62 0.00000000 -0.05002946 -0.08688151 0.00000000 0.00000000
|
|
63 -2.75308841 0.00000000 0.00000000 -0.58516668 -0.00015475
|
|
64 0.00000000 -0.08688151 0.05002946 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00017869 -0.67569228
|
|
66 0.00000000 -0.88231314 0.50806723 0.00000000 0.00000000
|
|
67 0.00000000 -0.11186927 -0.19427297 0.00000000 0.00000000
|
|
68 -2.75308841 0.00000000 0.00000000 0.58516668 0.00015475
|
|
69 0.00000000 -0.50806723 -0.88231314 0.00000000 0.00000000
|
|
70 -6.25221801 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 42 43 44 45
|
|
1 1.22531145 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -0.29610810 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -1.27497839 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.22822405 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.52200959 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -1.17322146 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.04520978 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.11996065 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.11996065 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.11945376 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.18574047 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.18574047 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.27812308 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -0.62562303 -0.21398062 -0.29317015 0.31916723
|
|
27 0.00000000 0.28708512 -0.83936138 0.42820777 0.39332903
|
|
28 0.68819043 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.83936138 0.28708512 0.39332903 -0.42820777
|
|
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 -0.21398062 0.62562303 -0.31916723 -0.29317015
|
|
33 0.68819043 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.03500067 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 1.21711849 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.29454844 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -1.27335097 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.22505780 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.51212560 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 1.13887744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.04708855 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.11899817 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.11899817 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.11604548 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.18652800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.18652800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.29264646 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -0.40776856 -0.13946828 0.44835757 -0.48811600
|
|
62 0.00000000 0.18711633 -0.54707893 -0.65487634 -0.60153480
|
|
63 -0.67947827 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.54707893 0.18711633 -0.60153480 0.65487634
|
|
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 -0.13946828 0.40776856 0.48811600 0.44835757
|
|
68 -0.67947827 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.03836566 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 1.81252778
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.54418865
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.52330840
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.36267854
|
|
5 0.00000000 0.00000000 -0.41113827 0.21427528 0.00000000
|
|
6 0.00000000 0.00000000 0.21427528 0.41113827 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 1.73738174
|
|
8 0.00000000 0.00000000 1.26978109 -0.66177905 0.00000000
|
|
9 0.00000000 0.00000000 -0.66177905 -1.26978109 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -6.12263986
|
|
11 0.00000000 0.00000000 -0.07643355 0.03983531 0.00000000
|
|
12 0.00000000 0.00000000 0.03983531 0.07643355 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.72250193
|
|
14 -0.03753656 -0.00032055 0.00000000 0.00000000 0.21316083
|
|
15 0.00037014 -0.04334348 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.18353299 -0.09565293 0.00000000
|
|
17 0.03753656 0.00032055 0.00000000 0.00000000 0.21316083
|
|
18 0.00000000 0.00000000 -0.09565293 -0.18353299 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.59794987
|
|
20 -0.02706278 -0.00023111 0.00000000 0.00000000 -0.11893202
|
|
21 0.00026686 -0.03124940 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.10819728 -0.05638979 0.00000000
|
|
23 0.02706278 0.00023111 0.00000000 0.00000000 -0.11893202
|
|
24 0.00000000 0.00000000 -0.05638979 -0.10819728 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.43375302
|
|
26 0.00000000 0.00000000 -0.97083271 0.50597442 0.00000000
|
|
27 0.00000000 0.00000000 0.22627864 0.43416959 0.00000000
|
|
28 -0.60773248 -0.00518990 0.00000000 0.00000000 1.60572745
|
|
29 0.00000000 0.00000000 -0.43416959 0.22627864 0.00000000
|
|
30 0.00599278 -0.70174902 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.45061202 -0.23484804 0.00000000
|
|
32 0.00000000 0.00000000 0.50597442 0.97083271 0.00000000
|
|
33 0.60773248 0.00518990 0.00000000 0.00000000 1.60572745
|
|
34 0.00000000 0.00000000 -0.23484804 -0.45061202 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 2.06162642
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -1.78837049
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.53656025
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.51154903
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.35643803
|
|
40 0.00000000 0.00000000 0.41058172 -0.21398522 0.00000000
|
|
41 0.00000000 0.00000000 -0.21398522 -0.41058172 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 1.73591848
|
|
43 0.00000000 0.00000000 -1.26815685 0.66093253 0.00000000
|
|
44 0.00000000 0.00000000 0.66093253 1.26815685 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -6.08969893
|
|
46 0.00000000 0.00000000 0.07603734 -0.03962881 0.00000000
|
|
47 0.00000000 0.00000000 -0.03962881 -0.07603734 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.71551309
|
|
49 0.03484578 0.00029758 0.00000000 0.00000000 -0.20552515
|
|
50 -0.00034361 0.04023644 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.17598847 -0.09172092 0.00000000
|
|
52 -0.03484578 -0.00029758 0.00000000 0.00000000 -0.20552515
|
|
53 0.00000000 0.00000000 -0.09172092 -0.17598847 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.57438881
|
|
55 0.02683638 0.00022918 0.00000000 0.00000000 0.11223243
|
|
56 -0.00026463 0.03098799 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.11136877 -0.05804270 0.00000000
|
|
58 -0.02683638 -0.00022918 0.00000000 0.00000000 0.11223243
|
|
59 0.00000000 0.00000000 -0.05804270 -0.11136877 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.44768356
|
|
61 0.00000000 0.00000000 0.97645954 -0.50890698 0.00000000
|
|
62 0.00000000 0.00000000 -0.22759012 -0.43668598 0.00000000
|
|
63 -0.63784801 -0.00544708 0.00000000 0.00000000 1.60434879
|
|
64 0.00000000 0.00000000 0.43668598 -0.22759012 0.00000000
|
|
65 0.00628974 -0.73652344 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.46026896 0.23988100 0.00000000
|
|
67 0.00000000 0.00000000 -0.50890698 -0.97645954 0.00000000
|
|
68 0.63784801 0.00544708 0.00000000 0.00000000 1.60434879
|
|
69 0.00000000 0.00000000 0.23988100 0.46026896 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 2.03785149
|
|
51 52 53 54 55
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.00788182 0.01630155 0.00000000
|
|
6 0.00000000 0.00000000 -0.01630155 -0.00788182 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.07048900 -0.14578868 0.00000000
|
|
9 0.00000000 0.00000000 0.14578868 0.07048900 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00221117 -0.00457325 0.00000000
|
|
12 0.00000000 0.00000000 0.00457325 0.00221117 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.06198977 -0.83244069 0.00000000 0.00000000 0.00515409
|
|
15 0.96121971 -0.07157963 0.00000000 0.00000000 0.75514395
|
|
16 0.00000000 0.00000000 0.38952234 -0.80562851 0.00000000
|
|
17 0.06198977 0.83244069 0.00000000 0.00000000 -0.00515409
|
|
18 0.00000000 0.00000000 0.80562851 0.38952234 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.02914476 0.39137563 0.00000000 0.00000000 -0.00274547
|
|
21 -0.45192166 0.03365347 0.00000000 0.00000000 -0.40224850
|
|
22 0.00000000 0.00000000 -0.17893791 0.37008783 0.00000000
|
|
23 -0.02914476 -0.39137563 0.00000000 0.00000000 0.00274547
|
|
24 0.00000000 0.00000000 -0.37008783 -0.17893791 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -0.03774927 0.07807483 0.00000000
|
|
27 0.00000000 0.00000000 -0.03491613 -0.01688199 0.00000000
|
|
28 -0.00193241 -0.02594969 0.00000000 0.00000000 -0.00042325
|
|
29 0.00000000 0.00000000 -0.01688199 0.03491613 0.00000000
|
|
30 0.02996412 -0.00223135 0.00000000 0.00000000 -0.06201187
|
|
31 0.00000000 0.00000000 -0.01367828 0.02829006 0.00000000
|
|
32 0.00000000 0.00000000 -0.07807483 -0.03774927 0.00000000
|
|
33 0.00193241 0.02594969 0.00000000 0.00000000 0.00042325
|
|
34 0.00000000 0.00000000 -0.02829006 -0.01367828 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -0.01144543 0.02367198 0.00000000
|
|
41 0.00000000 0.00000000 -0.02367198 -0.01144543 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.08061091 -0.16672330 0.00000000
|
|
44 0.00000000 0.00000000 0.16672330 0.08061091 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00947447 -0.01959554 0.00000000
|
|
47 0.00000000 0.00000000 0.01959554 0.00947447 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.04742506 -0.63685579 0.00000000 0.00000000 -0.00666972
|
|
50 0.73537772 -0.05476174 0.00000000 0.00000000 -0.97720528
|
|
51 0.00000000 0.00000000 -0.35981124 0.74417860 0.00000000
|
|
52 0.04742506 0.63685579 0.00000000 0.00000000 0.00666972
|
|
53 0.00000000 0.00000000 -0.74417860 -0.35981124 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.02140945 0.28750055 0.00000000 0.00000000 0.00343599
|
|
56 -0.33197704 0.02472150 0.00000000 0.00000000 0.50341913
|
|
57 0.00000000 0.00000000 0.15333444 -0.31713353 0.00000000
|
|
58 -0.02140945 -0.28750055 0.00000000 0.00000000 -0.00343599
|
|
59 0.00000000 0.00000000 0.31713353 0.15333444 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -0.05109945 0.10568630 0.00000000
|
|
62 0.00000000 0.00000000 -0.04726435 -0.02285237 0.00000000
|
|
63 0.00299487 0.04021708 0.00000000 0.00000000 -0.00036125
|
|
64 0.00000000 0.00000000 -0.02285237 0.04726435 0.00000000
|
|
65 -0.04643868 0.00345817 0.00000000 0.00000000 -0.05292745
|
|
66 0.00000000 0.00000000 -0.00196611 0.00406640 0.00000000
|
|
67 0.00000000 0.00000000 -0.10568630 -0.05109945 0.00000000
|
|
68 -0.00299487 -0.04021708 0.00000000 0.00000000 0.00036125
|
|
69 0.00000000 0.00000000 -0.00406640 -0.00196611 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 2.20238580 -4.93284389
|
|
2 0.00000000 0.00000000 0.00000000 -0.40645645 0.86252484
|
|
3 0.00000000 0.00000000 0.00000000 -1.68740397 4.69703059
|
|
4 0.00000000 0.00000000 0.00000000 -0.59193621 1.17612926
|
|
5 0.00000000 0.00869023 -0.08796258 0.00000000 0.00000000
|
|
6 0.00000000 0.08796258 0.00869023 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 -0.13225697 -1.86065981
|
|
8 0.00000000 -0.03175229 0.32139678 0.00000000 0.00000000
|
|
9 0.00000000 -0.32139678 -0.03175229 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 1.28642900 7.03494021
|
|
11 0.00000000 -0.01897732 0.19208846 0.00000000 0.00000000
|
|
12 0.00000000 -0.19208846 -0.01897732 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -0.27963002 0.72871342
|
|
14 0.65397385 0.00000000 0.00000000 -0.49623999 0.51263307
|
|
15 -0.00595143 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.08460072 -0.85632872 0.00000000 0.00000000
|
|
17 -0.65397385 0.00000000 0.00000000 -0.49623999 0.51263307
|
|
18 0.00000000 0.85632872 0.08460072 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.83811619 -0.62123357
|
|
20 -0.34835742 0.00000000 0.00000000 0.50531228 -0.83580029
|
|
21 0.00317019 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.06768337 0.68509121 0.00000000 0.00000000
|
|
23 0.34835742 0.00000000 0.00000000 0.50531228 -0.83580029
|
|
24 0.00000000 -0.68509121 -0.06768337 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -0.35257259 1.44496642
|
|
26 0.00000000 0.03549760 -0.35930677 0.00000000 0.00000000
|
|
27 0.00000000 0.16068687 0.01587501 0.00000000 0.00000000
|
|
28 -0.05370386 0.00000000 0.00000000 -0.18659178 -1.83048044
|
|
29 0.00000000 0.01587501 -0.16068687 0.00000000 0.00000000
|
|
30 0.00048873 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.02284952 0.23128295 0.00000000 0.00000000
|
|
32 0.00000000 0.35930677 0.03549760 0.00000000 0.00000000
|
|
33 0.05370386 0.00000000 0.00000000 -0.18659178 -1.83048044
|
|
34 0.00000000 -0.23128295 -0.02284952 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -0.77869188 -2.58201697
|
|
36 0.00000000 0.00000000 0.00000000 1.84638297 4.59399600
|
|
37 0.00000000 0.00000000 0.00000000 -0.34232036 -0.78626846
|
|
38 0.00000000 0.00000000 0.00000000 -1.36707504 -4.47247524
|
|
39 0.00000000 0.00000000 0.00000000 -0.50640156 -1.08808266
|
|
40 0.00000000 -0.00828162 0.08382658 0.00000000 0.00000000
|
|
41 0.00000000 -0.08382658 -0.00828162 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.26741337 -1.80379291
|
|
43 0.00000000 0.02921777 -0.29574238 0.00000000 0.00000000
|
|
44 0.00000000 0.29574238 0.02921777 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 -1.75841027 6.66621689
|
|
46 0.00000000 0.01898172 -0.19213300 0.00000000 0.00000000
|
|
47 0.00000000 0.19213300 0.01898172 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.23492100 0.76493945
|
|
49 -0.84628459 0.00000000 0.00000000 -0.46733930 -0.52103609
|
|
50 0.00770153 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.09120009 -0.92312756 0.00000000 0.00000000
|
|
52 0.84628459 0.00000000 0.00000000 -0.46733930 -0.52103609
|
|
53 0.00000000 0.92312756 0.09120009 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.81255211 0.68746036
|
|
55 0.43597375 0.00000000 0.00000000 0.45195449 0.82887782
|
|
56 -0.00396754 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.07049556 0.71355628 0.00000000 0.00000000
|
|
58 -0.43597375 0.00000000 0.00000000 0.45195449 0.82887782
|
|
59 0.00000000 -0.71355628 -0.07049556 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 -0.25173243 -1.49372943
|
|
61 0.00000000 -0.03415884 0.34575585 0.00000000 0.00000000
|
|
62 0.00000000 -0.15462672 -0.01527630 0.00000000 0.00000000
|
|
63 -0.04583652 0.00000000 0.00000000 0.31278993 -1.74328633
|
|
64 0.00000000 -0.01527630 0.15462672 0.00000000 0.00000000
|
|
65 0.00041713 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.02343366 -0.23719552 0.00000000 0.00000000
|
|
67 0.00000000 -0.34575585 -0.03415884 0.00000000 0.00000000
|
|
68 0.04583652 0.00000000 0.00000000 0.31278993 -1.74328633
|
|
69 0.00000000 0.23719552 0.02343366 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.93013764 -2.37880740
|
|
61 62 63 64 65
|
|
1 6.53354082 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -1.38103301 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -4.39941594 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -1.72227188 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 1.23868231 0.06638394 -0.68211305 0.30008973
|
|
6 0.00000000 -0.06638394 1.23868231 0.30008973 0.68211305
|
|
7 0.73099084 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 -8.15176515 -0.43687257 4.11954442 -1.81235788
|
|
9 0.00000000 0.43687257 -8.15176515 -1.81235788 -4.11954442
|
|
10 -4.82875361 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.59840833 0.03207013 -0.36854226 0.16213698
|
|
12 0.00000000 -0.03207013 0.59840833 0.16213698 0.36854226
|
|
13 0.41124948 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.30752415 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.01899833 0.00101817 0.02854112 -0.01255642
|
|
17 -0.30752415 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 -0.00101817 0.01899833 -0.01255642 -0.02854112
|
|
19 -0.21240203 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.47000196 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00210651 -0.00011289 0.00601661 -0.00264696
|
|
23 0.47000196 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00011289 -0.00210651 -0.00264696 -0.00601661
|
|
25 0.48524495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 4.57049235 0.24494361 -2.27566167 1.00115764
|
|
27 0.00000000 -0.10954211 2.04398632 0.44773131 1.01770684
|
|
28 1.27400610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 2.04398632 0.10954211 -1.01770684 0.44773131
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 2.04455212 0.10957243 -0.97073075 0.42706458
|
|
32 0.00000000 -0.24494361 4.57049235 1.00115764 2.27566167
|
|
33 1.27400610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 -0.10957243 2.04455212 0.42706458 0.97073075
|
|
35 2.70623883 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 6.42372770 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -1.33952320 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -4.42557858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -1.69479863 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.53170883 0.02849555 1.21704534 -0.53542856
|
|
41 0.00000000 -0.02849555 0.53170883 -0.53542856 -1.21704534
|
|
42 -0.90201164 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -3.76924906 -0.20200306 -7.75739965 3.41280079
|
|
44 0.00000000 0.20200306 -3.76924906 3.41280079 7.75739965
|
|
45 5.38894150 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.23215506 0.01244174 0.62153194 -0.27343759
|
|
47 0.00000000 -0.01244174 0.23215506 -0.27343759 -0.62153194
|
|
48 -0.33584422 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.32728967 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.03557605 -0.00190661 0.01294658 -0.00569574
|
|
52 -0.32728967 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00190661 -0.03557605 -0.00569574 -0.01294658
|
|
54 -0.13820854 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.50165822 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00140511 -0.00007530 0.00579656 -0.00255015
|
|
58 0.50165822 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00007530 -0.00140511 -0.00255015 -0.00579656
|
|
60 0.28863255 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 2.13722936 0.11453923 4.32433225 -1.90245252
|
|
62 0.00000000 -0.05122350 0.95579803 -0.85080263 -1.93390017
|
|
63 -1.42311625 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.95579803 0.05122350 1.93390017 -0.85080263
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.98739229 0.05291671 1.89653777 -0.83436537
|
|
67 0.00000000 -0.11453923 2.13722936 -1.90245252 -4.32433225
|
|
68 -1.42311625 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 -0.05291671 0.98739229 -0.83436537 -1.89653777
|
|
70 -2.86643461 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 9.86773589 3.07691052 -4.77415128 -54.82482113 -55.92275144
|
|
2 -2.01361343 -0.82867505 1.22538701 26.55670619 26.90730737
|
|
3 -6.38771744 -1.84150641 2.61039938 32.13335449 33.52406649
|
|
4 -2.70722252 -0.82774319 1.06577749 15.52300757 15.49730095
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -2.10399688 0.28470645 0.24315775 0.10560190 0.65302295
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 9.67085302 -0.39525328 1.64710977 -0.28951019 -2.40926360
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.48965738 -0.04746012 -0.92191710 -0.02786799 0.28231099
|
|
14 -0.39089361 -0.01068660 0.04228795 -3.54749986 -3.59006134
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.39089361 -0.01068660 0.04228795 -3.54749986 -3.59006134
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.81383503 -0.24361746 0.52472362 -3.47671023 -3.56701898
|
|
20 0.49313110 0.14988591 -0.09730847 -3.29766399 -3.42744281
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.49313110 0.14988591 -0.09730847 -3.29766399 -3.42744281
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 1.54934590 -0.23097574 -1.43317404 -3.26955821 -3.83739502
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -2.40161783 -0.00532400 -0.30161155 0.11648366 0.50411310
|
|
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 -2.40161783 -0.00532400 -0.30161155 0.11648366 0.50411310
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -4.50244717 -0.20465276 -1.82884450 0.13905729 0.94323848
|
|
36 -2.20403608 10.22570559 5.10302011 -54.30058967 56.43509860
|
|
37 0.27480918 -2.17731202 -1.29266827 26.30387622 -27.15491862
|
|
38 1.55556896 -6.55225629 -2.82557809 31.81852850 -33.82383367
|
|
39 0.61808073 -2.79792404 -1.15381678 15.37780782 -15.64245919
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -1.25922041 1.65944328 0.21990497 -0.09952554 0.65388200
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 4.93785827 -8.11380867 1.82343064 0.26684818 -2.41155672
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.18159392 0.45406095 -0.93574596 0.03062838 0.28199795
|
|
49 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.18049599 -0.82414063 -0.54409838 -3.44303506 3.59930891
|
|
55 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -0.96996081 1.21841620 1.45437370 -3.23352444 3.86769362
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
|
|
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 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -1.93883207 3.97728409 -1.92748867 -0.12998506 0.94435298
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.26138498 0.72424754 -0.08808978 -0.11690206 0.00000000
|
|
2 0.01944531 0.02916000 -0.11548966 0.33615498 0.00000000
|
|
3 0.05470590 -0.72938600 1.01641317 -2.67221723 0.00000000
|
|
4 0.03774645 1.16690384 -0.18220990 2.41188807 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40860813
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12491477
|
|
7 -0.00354430 0.02683472 0.09270983 0.07338533 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.48130373
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.45284638
|
|
10 0.00243548 -0.10409381 -0.34133244 -0.26582999 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.75183398
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.22984165
|
|
13 -0.01752192 0.03508847 0.14247071 0.13156242 0.00000000
|
|
14 -0.00068550 0.00776602 -0.01075746 0.02075979 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00191347
|
|
17 -0.00068550 0.00776602 -0.01075746 0.02075979 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00058496
|
|
19 -0.00120547 0.00803176 -0.00828057 0.02174990 0.00000000
|
|
20 -0.00052270 0.07468168 -0.11303781 0.28465418 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01288077
|
|
23 -0.00052270 0.07468168 -0.11303781 0.28465418 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00393775
|
|
25 -0.00425754 0.07067324 -0.12631428 0.27157225 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.59664420
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.08157127
|
|
28 -0.00118212 0.01871202 0.05723605 0.05037166 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26682740
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26690484
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.18239890
|
|
33 -0.00118212 0.01871202 0.05723605 0.05037166 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.08159494
|
|
35 -0.00379822 0.03996599 0.13827538 0.10172002 0.00000000
|
|
36 -0.93903947 -0.33364209 -0.09661328 0.14471148 0.00000000
|
|
37 0.01043042 -0.01905124 -0.23926327 -0.11679399 0.00000000
|
|
38 0.01424859 0.15860206 2.36590049 1.13026359 0.00000000
|
|
39 0.00006398 -0.68806474 -1.99592936 -1.62061634 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.50464105
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.15427280
|
|
42 0.00210071 0.01537325 -0.01933228 0.15893355 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.81760700
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.55565698
|
|
45 -0.00445344 -0.07417468 0.06772567 -0.57165281 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -1.00579604
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.30747988
|
|
48 0.01152300 -0.01820813 -0.04079733 0.29757484 0.00000000
|
|
49 -0.00079290 -0.00143103 -0.02153977 -0.00698130 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00181185
|
|
52 -0.00079290 -0.00143103 -0.02153977 -0.00698130 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055390
|
|
54 -0.00090228 -0.00180029 -0.02061304 -0.00989278 0.00000000
|
|
55 -0.00040888 -0.02010401 -0.25102740 -0.11054460 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01163919
|
|
58 -0.00040888 -0.02010401 -0.25102740 -0.11054460 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00355819
|
|
60 -0.00281057 -0.01149128 -0.25106986 -0.09210853 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.73429065
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.10038984
|
|
63 0.00103832 0.01143051 -0.00842635 0.10167079 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.32838476
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.32882228
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.22447852
|
|
68 0.00103832 0.01143051 -0.00842635 0.10167079 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.10052360
|
|
70 0.00301049 0.02517052 -0.03195815 0.22940400 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.04323730 0.00000000 0.00000000 0.39392240
|
|
2 0.00000000 0.12743630 0.00000000 0.00000000 -0.18629774
|
|
3 0.00000000 -1.16383924 0.00000000 0.00000000 0.94937692
|
|
4 0.00000000 0.41052650 0.00000000 0.00000000 0.95779360
|
|
5 0.12491477 0.00000000 0.67164680 -0.03166668 0.00000000
|
|
6 0.40860813 0.00000000 0.03166668 0.67164680 0.00000000
|
|
7 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176
|
|
8 -0.45284638 0.00000000 -2.45180339 0.11559716 0.00000000
|
|
9 -1.48130373 0.00000000 -0.11559716 -2.45180339 0.00000000
|
|
10 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786
|
|
11 0.22984165 0.00000000 1.43996850 -0.06789136 0.00000000
|
|
12 0.75183398 0.00000000 0.06789136 1.43996850 0.00000000
|
|
13 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484
|
|
14 0.00000000 0.00445435 0.00000000 0.00000000 0.01111401
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00058496 0.00000000 -0.00013252 0.00000625 0.00000000
|
|
17 0.00000000 0.00445435 0.00000000 0.00000000 0.01111401
|
|
18 0.00191347 0.00000000 -0.00000625 -0.00013252 0.00000000
|
|
19 0.00000000 0.01194834 0.00000000 0.00000000 -0.00871257
|
|
20 0.00000000 0.11243937 0.00000000 0.00000000 -0.06712987
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00393775 0.00000000 0.00255098 -0.00012027 0.00000000
|
|
23 0.00000000 0.11243937 0.00000000 0.00000000 -0.06712987
|
|
24 -0.01288077 0.00000000 0.00012027 0.00255098 0.00000000
|
|
25 0.00000000 0.09040777 0.00000000 0.00000000 0.03541453
|
|
26 0.18239890 0.00000000 0.97435554 -0.04593873 0.00000000
|
|
27 0.26682740 0.00000000 0.02054443 0.43574505 0.00000000
|
|
28 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
|
|
29 0.08157127 0.00000000 0.43574505 -0.02054443 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.08159494 0.00000000 0.43812899 -0.02065682 0.00000000
|
|
32 0.59664420 0.00000000 0.04593873 0.97435554 0.00000000
|
|
33 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
|
|
34 0.26690484 0.00000000 0.02065682 0.43812899 0.00000000
|
|
35 0.00000000 0.76661123 0.00000000 0.00000000 1.15284024
|
|
36 0.00000000 0.11575225 0.00000000 0.00000000 -0.61940367
|
|
37 0.00000000 0.08187127 0.00000000 0.00000000 0.05980423
|
|
38 0.00000000 -0.87939114 0.00000000 0.00000000 -0.38752524
|
|
39 0.00000000 0.35482597 0.00000000 0.00000000 -1.01565397
|
|
40 0.15427280 0.00000000 -0.52549323 0.02477586 0.00000000
|
|
41 0.50464105 0.00000000 -0.02477586 -0.52549323 0.00000000
|
|
42 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561
|
|
43 -0.55565698 0.00000000 1.90863707 -0.08998806 0.00000000
|
|
44 -1.81760700 0.00000000 0.08998806 1.90863707 0.00000000
|
|
45 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461
|
|
46 0.30747988 0.00000000 -1.20376454 0.05675486 0.00000000
|
|
47 1.00579604 0.00000000 -0.05675486 -1.20376454 0.00000000
|
|
48 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249
|
|
49 0.00000000 0.00386420 0.00000000 0.00000000 -0.01616142
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00055390 0.00000000 -0.00003051 0.00000144 0.00000000
|
|
52 0.00000000 0.00386420 0.00000000 0.00000000 -0.01616142
|
|
53 -0.00181185 0.00000000 -0.00000144 -0.00003051 0.00000000
|
|
54 0.00000000 0.00978516 0.00000000 0.00000000 0.00435685
|
|
55 0.00000000 0.08555326 0.00000000 0.00000000 -0.01446022
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00355819 0.00000000 0.00084645 -0.00003991 0.00000000
|
|
58 0.00000000 0.08555326 0.00000000 0.00000000 -0.01446022
|
|
59 0.01163919 0.00000000 0.00003991 0.00084645 0.00000000
|
|
60 0.00000000 0.07009584 0.00000000 0.00000000 -0.11616110
|
|
61 0.22447852 0.00000000 -0.75978170 0.03582204 0.00000000
|
|
62 0.32838476 0.00000000 -0.01602011 -0.33978470 0.00000000
|
|
63 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
|
64 0.10038984 0.00000000 -0.33978470 0.01602011 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.10052360 0.00000000 -0.34196632 0.01612296 0.00000000
|
|
67 0.73429065 0.00000000 -0.03582204 -0.75978170 0.00000000
|
|
68 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
|
69 0.32882228 0.00000000 -0.01612296 -0.34196632 0.00000000
|
|
70 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074
|
|
11 12 13 14 15
|
|
1 1.04565022 -2.67292554 0.32367312 0.00000000 0.00000000
|
|
2 0.30779414 -1.51599838 0.13029693 0.00000000 0.00000000
|
|
3 -1.43824383 7.45118348 -0.71167900 0.00000000 0.00000000
|
|
4 0.01335736 -0.74165797 0.00969130 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 1.11078099 0.47598618
|
|
6 0.00000000 0.00000000 0.00000000 -0.47598618 1.11078099
|
|
7 -0.03361190 0.19458448 1.37143892 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -4.18853496 -1.79484956
|
|
9 0.00000000 0.00000000 0.00000000 1.79484956 -4.18853496
|
|
10 0.14220056 -0.75794151 -5.25317899 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.74645277 0.31986612
|
|
12 0.00000000 0.00000000 0.00000000 -0.31986612 0.74645277
|
|
13 0.55350347 1.02818074 1.05377960 0.00000000 0.00000000
|
|
14 0.02833480 -0.05020346 -0.00799614 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.03569246 0.01529475
|
|
17 0.02833480 -0.05020346 -0.00799614 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.01529475 0.03569246
|
|
19 0.01347100 -0.06561573 0.01679278 0.00000000 0.00000000
|
|
20 0.26504363 -1.04577744 0.11080360 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.27948654 -0.11976414
|
|
23 0.26504363 -1.04577744 0.11080360 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.11976414 -0.27948654
|
|
25 0.40186425 -0.93913673 -0.04501458 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 1.64332185 0.70418787
|
|
27 0.00000000 0.00000000 0.00000000 -0.31492239 0.73491588
|
|
28 -0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.73491588 0.31492239
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.73148010 0.31345011
|
|
32 0.00000000 0.00000000 0.00000000 -0.70418787 1.64332185
|
|
33 -0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.31345011 0.73148010
|
|
35 -0.06276877 0.28599212 2.07513811 0.00000000 0.00000000
|
|
36 2.61475169 0.88435166 0.26336394 0.00000000 0.00000000
|
|
37 1.40337854 0.70837662 0.08178845 0.00000000 0.00000000
|
|
38 -6.84832003 -3.52077466 -0.50731914 0.00000000 0.00000000
|
|
39 0.59142867 0.50662955 0.06321167 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 1.44151754 0.61771172
|
|
41 0.00000000 0.00000000 0.00000000 -0.61771172 1.44151754
|
|
42 0.24287249 0.01401612 -1.47301311 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -5.46549687 -2.34204674
|
|
44 0.00000000 0.00000000 0.00000000 2.34204674 -5.46549687
|
|
45 -0.93820346 -0.05388012 5.66821873 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 1.04696233 0.44863894
|
|
47 0.00000000 0.00000000 0.00000000 -0.44863894 1.04696233
|
|
48 0.71827892 0.90155609 -1.25185310 0.00000000 0.00000000
|
|
49 0.05356861 0.00918736 -0.00757567 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.03612496 -0.01548008
|
|
52 0.05356861 0.00918736 -0.00757567 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.01548008 -0.03612496
|
|
54 0.05868587 0.02951127 0.01387055 0.00000000 0.00000000
|
|
55 0.96036866 0.43818627 0.08081012 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.28399731 0.12169707
|
|
58 0.96036866 0.43818627 0.08081012 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.12169707 0.28399731
|
|
60 0.95490795 0.26646361 -0.05746707 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 2.13045859 0.91293321
|
|
62 0.00000000 0.00000000 0.00000000 -0.40827614 0.95277005
|
|
63 0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.95277005 0.40827614
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.95110319 0.40756187
|
|
67 0.00000000 0.00000000 0.00000000 -0.91293321 2.13045859
|
|
68 0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.40756187 0.95110319
|
|
70 0.36064769 0.01104472 -2.22337709 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 1.04840330 -0.52339889 0.00000000 0.00000000 -1.58113701
|
|
6 -0.52339889 -1.04840330 0.00000000 0.00000000 -0.07131644
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 -3.98459229 1.98924517 0.00000000 0.00000000 5.98719455
|
|
9 1.98924517 3.98459229 0.00000000 0.00000000 0.27004959
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.94689042 -0.47272018 0.00000000 0.00000000 -1.09520949
|
|
12 -0.47272018 -0.94689042 0.00000000 0.00000000 -0.04939891
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.08513750 -0.00007541 0.00000000
|
|
15 0.00000000 0.00000000 0.00008708 0.09830832 0.00000000
|
|
16 0.03755491 -0.01874870 0.00000000 0.00000000 0.06531075
|
|
17 0.00000000 0.00000000 -0.08513750 0.00007541 0.00000000
|
|
18 -0.01874870 -0.03755491 0.00000000 0.00000000 0.00294581
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.58995813 0.00052258 0.00000000
|
|
21 0.00000000 0.00000000 -0.00060342 -0.68122497 0.00000000
|
|
22 -0.25950572 0.12955416 0.00000000 0.00000000 -0.50215434
|
|
23 0.00000000 0.00000000 0.58995813 -0.00052258 0.00000000
|
|
24 0.12955416 0.25950572 0.00000000 0.00000000 -0.02264943
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 1.53367718 -0.76566427 0.00000000 0.00000000 -2.33476125
|
|
27 -0.34241547 -0.68588129 0.00000000 0.00000000 -0.04709531
|
|
28 0.00000000 0.00000000 -0.00909573 0.00000806 0.00000000
|
|
29 0.68588129 -0.34241547 0.00000000 0.00000000 -1.04413697
|
|
30 0.00000000 0.00000000 -0.00000930 -0.01050284 0.00000000
|
|
31 0.69468319 -0.34680968 0.00000000 0.00000000 -1.04143901
|
|
32 -0.76566427 -1.53367718 0.00000000 0.00000000 -0.10530830
|
|
33 0.00000000 0.00000000 0.00909573 -0.00000806 0.00000000
|
|
34 -0.34680968 -0.69468319 0.00000000 0.00000000 -0.04697362
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 -1.48354153 0.74063483 0.00000000 0.00000000 0.09152385
|
|
41 0.74063483 1.48354153 0.00000000 0.00000000 0.00412814
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 5.65227755 -2.82181087 0.00000000 0.00000000 -0.36659036
|
|
44 -2.82181087 -5.65227755 0.00000000 0.00000000 -0.01653489
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 -1.17189344 0.58504941 0.00000000 0.00000000 0.26267716
|
|
47 0.58504941 1.17189344 0.00000000 0.00000000 0.01184793
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.09583633 -0.00008489 0.00000000
|
|
50 0.00000000 0.00000000 0.00009802 0.11066226 0.00000000
|
|
51 -0.04089306 0.02041522 0.00000000 0.00000000 -0.06583812
|
|
52 0.00000000 0.00000000 -0.09583633 0.00008489 0.00000000
|
|
53 0.02041522 0.04089306 0.00000000 0.00000000 -0.00296960
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 -0.68237563 0.00060444 0.00000000
|
|
56 0.00000000 0.00000000 -0.00069795 -0.78793950 0.00000000
|
|
57 0.33727477 -0.16837914 0.00000000 0.00000000 0.48847217
|
|
58 0.00000000 0.00000000 0.68237563 -0.00060444 0.00000000
|
|
59 -0.16837914 -0.33727477 0.00000000 0.00000000 0.02203231
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -2.18497278 1.09081337 0.00000000 0.00000000 0.12070590
|
|
62 0.48782657 0.97714953 0.00000000 0.00000000 0.00243480
|
|
63 0.00000000 0.00000000 0.00766233 -0.00000679 0.00000000
|
|
64 -0.97714953 0.48782657 0.00000000 0.00000000 0.05398132
|
|
65 0.00000000 0.00000000 0.00000784 0.00884769 0.00000000
|
|
66 -0.97987168 0.48918556 0.00000000 0.00000000 0.06563156
|
|
67 1.09081337 2.18497278 0.00000000 0.00000000 0.00544438
|
|
68 0.00000000 0.00000000 -0.00766233 0.00000679 0.00000000
|
|
69 0.48918556 0.97987168 0.00000000 0.00000000 0.00296028
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 0.24006482 -0.22905023
|
|
2 0.00000000 0.00000000 0.00000000 -0.24506699 -0.23758326
|
|
3 0.00000000 0.00000000 0.00000000 0.44237926 0.09988397
|
|
4 0.00000000 0.00000000 0.00000000 0.71913979 0.17952191
|
|
5 0.07131644 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -1.58113701 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 1.69858375 1.12979857
|
|
8 -0.27004959 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 5.98719455 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -6.54476577 -4.21191472
|
|
11 0.04939891 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -1.09520949 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 2.34133427 0.89907849
|
|
14 0.00000000 0.09673233 0.00004081 0.03196599 0.04435115
|
|
15 0.00000000 0.00004712 -0.11169687 0.00000000 0.00000000
|
|
16 -0.00294581 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.09673233 -0.00004081 0.03196599 0.04435115
|
|
18 0.06531075 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -0.01555562 -0.06770738
|
|
20 0.00000000 -0.72743190 -0.00030686 -0.03159567 -0.39051742
|
|
21 0.00000000 -0.00035433 0.83996601 0.00000000 0.00000000
|
|
22 0.02264943 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.72743190 0.00030686 -0.03159567 -0.39051742
|
|
24 -0.50215434 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.36980185 0.72623786
|
|
26 0.10530830 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -1.04413697 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.01149195 0.00000485 1.09826852 0.76091018
|
|
29 0.04709531 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000560 -0.01326976 0.00000000 0.00000000
|
|
31 0.04697362 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -2.33476125 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.01149195 -0.00000485 1.09826852 0.76091018
|
|
34 -1.04143901 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 2.45151302 1.62856103
|
|
36 0.00000000 0.00000000 0.00000000 -0.23150727 -0.23737331
|
|
37 0.00000000 0.00000000 0.00000000 0.26093794 -0.22549374
|
|
38 0.00000000 0.00000000 0.00000000 -0.39268232 0.10896218
|
|
39 0.00000000 0.00000000 0.00000000 -0.73749818 0.13022985
|
|
40 -0.00412814 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.09152385 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 1.66258841 -0.98742918
|
|
43 0.01653489 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.36659036 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 -6.42694931 3.66642305
|
|
46 -0.01184793 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.26267716 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 2.34386882 -0.77105647
|
|
49 0.00000000 -0.08260237 -0.00003484 -0.03717142 0.04256122
|
|
50 0.00000000 -0.00004024 0.09538100 0.00000000 0.00000000
|
|
51 0.00296960 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.08260237 0.00003484 -0.03717142 0.04256122
|
|
53 -0.06583812 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.01897909 -0.06704877
|
|
55 0.00000000 0.63993578 0.00026995 0.04192558 -0.39755130
|
|
56 0.00000000 0.00031171 -0.73893419 0.00000000 0.00000000
|
|
57 -0.02203231 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.63993578 -0.00026995 0.04192558 -0.39755130
|
|
59 0.48847217 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 -0.45322032 0.72779323
|
|
61 -0.00544438 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.05398132 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.01330141 0.00000561 1.07810070 -0.66928510
|
|
64 -0.00243480 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000648 -0.01535915 0.00000000 0.00000000
|
|
66 -0.00296028 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.12070590 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.01330141 -0.00000561 1.07810070 -0.66928510
|
|
69 0.06563156 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 2.39439977 -1.42311596
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 -0.58905904 -1.38388356 0.59179535
|
|
2 0.00000000 0.00000000 0.24443294 -0.28710203 -0.55724360
|
|
3 0.00000000 0.00000000 1.17501158 6.79217347 -0.23764300
|
|
4 0.00000000 0.00000000 -0.01926174 -0.56176873 0.26313717
|
|
5 0.02104220 0.12476336 0.00000000 0.00000000 0.00000000
|
|
6 -0.12476336 0.02104220 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.10413751 -0.11537241 -0.29930214
|
|
8 -0.07888988 -0.46775364 0.00000000 0.00000000 0.00000000
|
|
9 0.46775364 -0.07888988 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.36800381 0.33734369 1.34548656
|
|
11 0.07412316 0.43949084 0.00000000 0.00000000 0.00000000
|
|
12 -0.43949084 0.07412316 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.60764585 1.15599124 1.33449896
|
|
14 0.00000000 0.00000000 -0.04795168 -0.06072963 0.09905988
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01924169 -0.11408775 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.04795168 -0.06072963 0.09905988
|
|
18 0.11408775 -0.01924169 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.03497583 -0.18294400 -0.10162561
|
|
20 0.00000000 0.00000000 -0.54412010 -2.08053750 0.05126175
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.16378238 0.97109805 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.54412010 -2.08053750 0.05126175
|
|
24 -0.97109805 0.16378238 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.79065156 -0.88053905 2.03970909
|
|
26 0.03269223 0.19383865 0.00000000 0.00000000 0.00000000
|
|
27 -0.08668728 0.01462041 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.07227767 -0.08226962 -0.15408703
|
|
29 0.01462041 0.08668728 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00613733 0.03638943 0.00000000 0.00000000 0.00000000
|
|
32 -0.19383865 0.03269223 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.07227767 -0.08226962 -0.15408703
|
|
34 -0.03638943 0.00613733 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -0.16135426 -0.17953480 -0.46995339
|
|
36 0.00000000 0.00000000 -1.47285608 0.36700793 -0.54798496
|
|
37 0.00000000 0.00000000 -0.11605280 0.38557473 0.53504749
|
|
38 0.00000000 0.00000000 6.20092110 -3.22321895 0.10967550
|
|
39 0.00000000 0.00000000 -0.47885036 0.33125995 -0.25756214
|
|
40 -0.02077329 -0.12316892 0.00000000 0.00000000 0.00000000
|
|
41 0.12316892 -0.02077329 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.12002907 -0.00898739 -0.26689124
|
|
43 0.07727054 0.45815229 0.00000000 0.00000000 0.00000000
|
|
44 -0.45815229 0.07727054 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -0.35452987 -0.00043991 1.25067457
|
|
46 -0.07407428 -0.43920101 0.00000000 0.00000000 0.00000000
|
|
47 0.43920101 -0.07407428 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.53575352 1.18552549 1.34158483
|
|
49 0.00000000 0.00000000 -0.08316074 -0.00059120 -0.09596604
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.01831933 -0.10861890 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.08316074 -0.00059120 -0.09596604
|
|
53 0.10861890 -0.01831933 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.16475221 0.08447435 0.10215383
|
|
55 0.00000000 0.00000000 -1.99594645 0.83967888 -0.01041800
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.15949766 0.94569309 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -1.99594645 0.83967888 -0.01041800
|
|
59 -0.94569309 0.15949766 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -1.26056838 -0.10804655 -1.98817426
|
|
61 -0.03240979 -0.19216405 0.00000000 0.00000000 0.00000000
|
|
62 0.08593838 -0.01449410 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.08763137 -0.00639820 -0.13383442
|
|
64 -0.01449410 -0.08593838 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.00558412 -0.03310933 0.00000000 0.00000000 0.00000000
|
|
67 0.19216405 -0.03240979 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.08763137 -0.00639820 -0.13383442
|
|
69 0.03310933 -0.00558412 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.18946281 -0.01227516 -0.42555779
|
|
31 32 33 34 35
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.18442612
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09388503
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.05798728
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.05648883
|
|
5 2.09552196 -0.86459972 -3.46247922 0.28354747 0.00000000
|
|
6 -0.86459972 -2.09552196 0.28354747 3.46247922 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 2.81421031
|
|
8 -6.47446044 2.67132333 10.84294116 -0.88794426 0.00000000
|
|
9 2.67132333 6.47446044 -0.88794426 -10.84294116 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -8.88689902
|
|
11 0.57774326 -0.23837338 -1.20984913 0.09907631 0.00000000
|
|
12 -0.23837338 -0.57774326 0.09907631 1.20984913 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.96682824
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.02703285
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01530523 0.00631485 -0.01237988 0.00101381 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.02703285
|
|
18 0.00631485 0.01530523 0.00101381 0.01237988 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027707
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07523385
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.04600904 -0.01898305 0.02071186 -0.00169612 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07523385
|
|
24 -0.01898305 -0.04600904 -0.00169612 -0.02071186 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.07820966
|
|
26 3.16704415 -1.30670331 -5.15519259 0.42216624 0.00000000
|
|
27 -0.58437549 -1.41634520 0.18879848 2.30547222 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 1.79729478
|
|
29 1.41634520 -0.58437549 -2.30547222 0.18879848 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.38055643 -0.56960925 -2.34227241 0.19181210 0.00000000
|
|
32 -1.30670331 -3.16704415 0.42216624 5.15519259 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 1.79729478
|
|
34 -0.56960925 -1.38055643 0.19181210 2.34227241 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 4.51855529
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.16118977
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09463597
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.04647335
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09855971
|
|
40 2.99597041 -1.23611932 2.61388476 -0.21405483 0.00000000
|
|
41 -1.23611932 -2.99597041 -0.21405483 -2.61388476 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -3.24279902
|
|
43 -9.29772725 3.83618619 -8.21110836 0.67241963 0.00000000
|
|
44 3.83618619 9.29772725 0.67241963 8.21110836 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 10.27491614
|
|
46 0.90460423 -0.37323425 0.96609767 -0.07911515 0.00000000
|
|
47 -0.37323425 -0.90460423 -0.07911515 -0.96609767 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.10566152
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02882343
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.01121411 -0.00462687 -0.01709034 0.00139955 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.02882343
|
|
53 -0.00462687 -0.01121411 0.00139955 0.01709034 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00825500
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06866569
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.03653103 0.01507248 0.03488193 -0.00285653 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06866569
|
|
59 0.01507248 0.03653103 -0.00285653 -0.03488193 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02989468
|
|
61 4.49599296 -1.85501958 3.86674763 -0.31665360 0.00000000
|
|
62 -0.82958997 -2.01066918 -0.14161179 -1.72926211 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -2.06896487
|
|
64 2.01066918 -0.82958997 1.72926211 -0.14161179 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.98627049 -0.81952322 1.77998318 -0.14576542 0.00000000
|
|
67 -1.85501958 -4.49599296 -0.31665360 -3.86674763 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -2.06896487
|
|
69 -0.81952322 -1.98627049 -0.14576542 -1.77998318 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -5.13613419
|
|
36 37 38 39 40
|
|
1 0.19863317 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -0.01705216 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -0.03993134 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.40069601 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 -0.34387401 0.23691695 0.00000000 0.00000000
|
|
6 0.00000000 -0.23691695 -0.34387401 0.00000000 0.00000000
|
|
7 4.27328096 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 1.14758180 -0.79064299 0.00000000 0.00000000
|
|
9 0.00000000 0.79064299 1.14758180 0.00000000 0.00000000
|
|
10 -13.78566687 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -0.13193777 0.09090042 0.00000000 0.00000000
|
|
12 0.00000000 -0.09090042 -0.13193777 0.00000000 0.00000000
|
|
13 1.41480500 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.01186179 0.00000000 0.00000000 -0.02149077 0.00013468
|
|
15 0.00000000 0.00000000 0.00000000 -0.00015552 -0.02481540
|
|
16 0.00000000 -0.01061960 0.00731653 0.00000000 0.00000000
|
|
17 -0.01186179 0.00000000 0.00000000 0.02149077 -0.00013468
|
|
18 0.00000000 -0.00731653 -0.01061960 0.00000000 0.00000000
|
|
19 0.08317410 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.04298644 0.00000000 0.00000000 -0.02761592 0.00017307
|
|
21 0.00000000 0.00000000 0.00000000 -0.00019984 -0.03188811
|
|
22 0.00000000 0.06547678 -0.04511117 0.00000000 0.00000000
|
|
23 0.04298644 0.00000000 0.00000000 0.02761592 -0.00017307
|
|
24 0.00000000 0.04511117 0.06547678 0.00000000 0.00000000
|
|
25 -0.92474918 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -0.18460751 0.12718800 0.00000000 0.00000000
|
|
27 0.00000000 -0.05688020 -0.08255899 0.00000000 0.00000000
|
|
28 2.75308841 0.00000000 0.00000000 0.58515520 -0.00366720
|
|
29 0.00000000 -0.08255899 0.05688020 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00423452 0.67567903
|
|
31 0.00000000 -0.83841635 0.57763901 0.00000000 0.00000000
|
|
32 0.00000000 -0.12718800 -0.18460751 0.00000000 0.00000000
|
|
33 2.75308841 0.00000000 0.00000000 -0.58515520 0.00366720
|
|
34 0.00000000 -0.57763901 -0.83841635 0.00000000 0.00000000
|
|
35 6.25221801 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 -0.22864495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.03149863 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.05805343 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.39055904 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 -0.32702672 0.22530976 0.00000000 0.00000000
|
|
41 0.00000000 -0.22530976 -0.32702672 0.00000000 0.00000000
|
|
42 3.97948335 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 1.09373518 -0.75354459 0.00000000 0.00000000
|
|
44 0.00000000 0.75354459 1.09373518 0.00000000 0.00000000
|
|
45 -12.84830084 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.12822231 0.08834061 0.00000000 0.00000000
|
|
47 0.00000000 -0.08834061 -0.12822231 0.00000000 0.00000000
|
|
48 1.31713073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00871216 0.00000000 0.00000000 -0.02080376 0.00013038
|
|
50 0.00000000 0.00000000 0.00000000 -0.00015055 -0.02402212
|
|
51 0.00000000 0.01123198 -0.00773844 0.00000000 0.00000000
|
|
52 0.00871216 0.00000000 0.00000000 0.02080376 -0.00013038
|
|
53 0.00000000 0.00773844 0.01123198 0.00000000 0.00000000
|
|
54 -0.08247185 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.05204962 0.00000000 0.00000000 -0.02487895 0.00015592
|
|
56 0.00000000 0.00000000 0.00000000 -0.00018004 -0.02872774
|
|
57 0.00000000 -0.06018778 0.04146724 0.00000000 0.00000000
|
|
58 -0.05204962 0.00000000 0.00000000 0.02487895 -0.00015592
|
|
59 0.00000000 -0.04146724 -0.06018778 0.00000000 0.00000000
|
|
60 0.92352265 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -0.15340385 0.10568979 0.00000000 0.00000000
|
|
62 0.00000000 -0.04726591 -0.06860429 0.00000000 0.00000000
|
|
63 2.56215288 0.00000000 0.00000000 -0.61649367 0.00386360
|
|
64 0.00000000 -0.06860429 0.04726591 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 -0.00446130 -0.71186557
|
|
66 0.00000000 -0.83737036 0.57691836 0.00000000 0.00000000
|
|
67 0.00000000 -0.10568979 -0.15340385 0.00000000 0.00000000
|
|
68 2.56215288 0.00000000 0.00000000 0.61649367 -0.00386360
|
|
69 0.00000000 -0.57691836 -0.83737036 0.00000000 0.00000000
|
|
70 5.77130692 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 42 43 44 45
|
|
1 1.21711849 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -0.29454844 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -1.27335097 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.22505780 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.51212560 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -1.13887744 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.04708855 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.11899817 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.11899817 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.11604548 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.18652800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.18652800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.29264646 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.28753503 -0.32101434 0.66203132 -0.03156380
|
|
27 0.00000000 -0.43068594 -0.38576872 -0.04234728 -0.88820822
|
|
28 0.67947827 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 -0.38576872 0.43068594 -0.88820822 0.04234728
|
|
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 0.32101434 0.28753503 0.03156380 0.66203132
|
|
33 0.67947827 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.03836566 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 1.22531145 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.29610810 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -1.27497839 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.22822405 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.52200959 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 1.17322146 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.04520978 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.11996065 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.11996065 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.11945376 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.18574047 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.18574047 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.27812308 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.44115352 -0.49251950 -0.43288624 0.02063880
|
|
62 0.00000000 -0.66078425 -0.59186955 0.02768986 0.58077783
|
|
63 -0.68819043 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 -0.59186955 0.66078425 0.58077783 -0.02768986
|
|
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 0.49251950 0.44115352 -0.02063880 -0.43288624
|
|
68 -0.68819043 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.03500067 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -1.78837049
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.53656025
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.51154903
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.35643803
|
|
5 0.00000000 0.00000000 0.42963580 0.17256913 0.00000000
|
|
6 0.00000000 0.00000000 -0.17256913 0.42963580 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.73591848
|
|
8 0.00000000 0.00000000 -1.32700885 -0.53301136 0.00000000
|
|
9 0.00000000 0.00000000 0.53301136 -1.32700885 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 6.08969893
|
|
11 0.00000000 0.00000000 0.07956604 0.03195879 0.00000000
|
|
12 0.00000000 0.00000000 -0.03195879 0.07956604 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.71551309
|
|
14 0.03484699 -0.00006378 0.00000000 0.00000000 -0.20552515
|
|
15 -0.00007364 -0.04023784 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.18415566 -0.07396866 0.00000000
|
|
17 -0.03484699 0.00006378 0.00000000 0.00000000 -0.20552515
|
|
18 0.00000000 0.00000000 0.07396866 -0.18415566 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.57438881
|
|
20 0.02683732 -0.00004912 0.00000000 0.00000000 0.11223243
|
|
21 -0.00005672 -0.03098907 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.11653711 -0.04680874 0.00000000
|
|
23 -0.02683732 0.00004912 0.00000000 0.00000000 0.11223243
|
|
24 0.00000000 0.00000000 0.04680874 -0.11653711 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.44768356
|
|
26 0.00000000 0.00000000 1.02177459 0.41040982 0.00000000
|
|
27 0.00000000 0.00000000 -0.18354085 0.45695149 0.00000000
|
|
28 0.63787020 -0.00116744 0.00000000 0.00000000 -1.60434879
|
|
29 0.00000000 0.00000000 0.45695149 0.18354085 0.00000000
|
|
30 -0.00134804 -0.73654906 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.48162890 -0.19345287 0.00000000
|
|
32 0.00000000 0.00000000 -0.41040982 1.02177459 0.00000000
|
|
33 -0.63787020 0.00116744 0.00000000 0.00000000 -1.60434879
|
|
34 0.00000000 0.00000000 0.19345287 -0.48162890 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -2.03785149
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 1.81252778
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.54418865
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.52330840
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.36267854
|
|
40 0.00000000 0.00000000 -0.43021817 -0.17280305 0.00000000
|
|
41 0.00000000 0.00000000 0.17280305 -0.43021817 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -1.73738174
|
|
43 0.00000000 0.00000000 1.32870848 0.53369404 0.00000000
|
|
44 0.00000000 0.00000000 -0.53369404 1.32870848 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 6.12263986
|
|
46 0.00000000 0.00000000 -0.07998064 -0.03212532 0.00000000
|
|
47 0.00000000 0.00000000 0.03212532 -0.07998064 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.72250193
|
|
49 -0.03753786 0.00006870 0.00000000 0.00000000 0.21316083
|
|
50 0.00007933 0.04334499 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.19205030 -0.07713964 0.00000000
|
|
52 0.03753786 -0.00006870 0.00000000 0.00000000 0.21316083
|
|
53 0.00000000 0.00000000 0.07713964 -0.19205030 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.59794987
|
|
55 -0.02706372 0.00004953 0.00000000 0.00000000 -0.11893202
|
|
56 0.00005720 0.03125049 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.11321844 -0.04547575 0.00000000
|
|
58 0.02706372 -0.00004953 0.00000000 0.00000000 -0.11893202
|
|
59 0.00000000 0.00000000 0.04547575 -0.11321844 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.43375302
|
|
61 0.00000000 0.00000000 -1.01588664 -0.40804485 0.00000000
|
|
62 0.00000000 0.00000000 0.18248320 -0.45431832 0.00000000
|
|
63 0.60775362 -0.00111232 0.00000000 0.00000000 -1.60572745
|
|
64 0.00000000 0.00000000 -0.45431832 -0.18248320 0.00000000
|
|
65 -0.00128440 -0.70177343 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.47152381 0.18939402 0.00000000
|
|
67 0.00000000 0.00000000 0.40804485 -1.01588664 0.00000000
|
|
68 -0.60775362 0.00111232 0.00000000 0.00000000 -1.60572745
|
|
69 0.00000000 0.00000000 -0.18939402 0.47152381 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -2.06162642
|
|
51 52 53 54 55
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00056510 0.02628766 0.00000000
|
|
6 0.00000000 0.00000000 0.02628766 -0.00056510 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -0.00398001 -0.18514572 0.00000000
|
|
9 0.00000000 0.00000000 -0.18514572 0.00398001 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.00046778 -0.02176078 0.00000000
|
|
12 0.00000000 0.00000000 -0.02176078 0.00046778 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.04929964 -0.63671342 0.00000000 0.00000000 0.00829357
|
|
15 -0.73521333 -0.05692632 0.00000000 0.00000000 -0.97718870
|
|
16 0.00000000 0.00000000 -0.01776499 -0.82640809 0.00000000
|
|
17 -0.04929964 0.63671342 0.00000000 0.00000000 -0.00829357
|
|
18 0.00000000 0.00000000 -0.82640809 0.01776499 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.02225570 0.28743628 0.00000000 0.00000000 -0.00427253
|
|
21 0.33190282 0.02569867 0.00000000 0.00000000 0.50341059
|
|
22 0.00000000 0.00000000 0.00757059 0.35217582 0.00000000
|
|
23 0.02225570 -0.28743628 0.00000000 0.00000000 0.00427253
|
|
24 0.00000000 0.00000000 0.35217582 -0.00757059 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00252294 0.11736431 0.00000000
|
|
27 0.00000000 0.00000000 0.05248692 -0.00112829 0.00000000
|
|
28 0.00311324 -0.04020809 0.00000000 0.00000000 -0.00044920
|
|
29 0.00000000 0.00000000 0.00112829 0.05248692 0.00000000
|
|
30 -0.04642830 -0.00359486 0.00000000 0.00000000 0.05292656
|
|
31 0.00000000 0.00000000 0.00009707 0.00451573 0.00000000
|
|
32 0.00000000 0.00000000 0.11736431 -0.00252294 0.00000000
|
|
33 -0.00311324 0.04020809 0.00000000 0.00000000 0.00044920
|
|
34 0.00000000 0.00000000 0.00451573 -0.00009707 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00038915 0.01810283 0.00000000
|
|
41 0.00000000 0.00000000 0.01810283 -0.00038915 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -0.00348026 -0.16189789 0.00000000
|
|
44 0.00000000 0.00000000 -0.16189789 0.00348026 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.00010917 -0.00507858 0.00000000
|
|
47 0.00000000 0.00000000 -0.00507858 0.00010917 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.06444006 -0.83225460 0.00000000 0.00000000 -0.00640893
|
|
50 -0.96100483 -0.07440897 0.00000000 0.00000000 0.75513114
|
|
51 0.00000000 0.00000000 0.01923192 0.89464802 0.00000000
|
|
52 -0.06444006 0.83225460 0.00000000 0.00000000 0.00640893
|
|
53 0.00000000 0.00000000 0.89464802 -0.01923192 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.03029678 0.39128814 0.00000000 0.00000000 0.00341389
|
|
56 0.45182063 0.03498370 0.00000000 0.00000000 -0.40224167
|
|
57 0.00000000 0.00000000 -0.00883472 -0.41098142 0.00000000
|
|
58 0.03029678 -0.39128814 0.00000000 0.00000000 -0.00341389
|
|
59 0.00000000 0.00000000 -0.41098142 0.00883472 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00186380 0.08670187 0.00000000
|
|
62 0.00000000 0.00000000 0.03877425 -0.00083352 0.00000000
|
|
63 -0.00200879 0.02594389 0.00000000 0.00000000 -0.00052630
|
|
64 0.00000000 0.00000000 0.00083352 0.03877425 0.00000000
|
|
65 0.02995742 0.00231955 0.00000000 0.00000000 0.06201082
|
|
66 0.00000000 0.00000000 0.00067534 0.03141602 0.00000000
|
|
67 0.00000000 0.00000000 0.08670187 -0.00186380 0.00000000
|
|
68 0.00200879 -0.02594389 0.00000000 0.00000000 0.00052630
|
|
69 0.00000000 0.00000000 0.03141602 -0.00067534 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 -1.84638297 4.59399600
|
|
2 0.00000000 0.00000000 0.00000000 0.34232036 -0.78626846
|
|
3 0.00000000 0.00000000 0.00000000 1.36707504 -4.47247524
|
|
4 0.00000000 0.00000000 0.00000000 0.50640156 -1.08808266
|
|
5 0.00000000 -0.01747180 0.08240277 0.00000000 0.00000000
|
|
6 0.00000000 -0.08240277 -0.01747180 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26741337 1.80379291
|
|
8 0.00000000 0.06164099 -0.29071915 0.00000000 0.00000000
|
|
9 0.00000000 0.29071915 0.06164099 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -1.75841027 -6.66621689
|
|
11 0.00000000 0.04004589 -0.18886959 0.00000000 0.00000000
|
|
12 0.00000000 0.18886959 0.04004589 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.23492100 -0.76493945
|
|
14 -0.84627024 0.00000000 0.00000000 0.46733930 -0.52103609
|
|
15 -0.00957659 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.19240562 0.90744808 0.00000000 0.00000000
|
|
17 0.84627024 0.00000000 0.00000000 0.46733930 -0.52103609
|
|
18 0.00000000 -0.90744808 -0.19240562 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -0.81255211 0.68746036
|
|
20 0.43596636 0.00000000 0.00000000 -0.45195449 0.82887782
|
|
21 0.00493350 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.14872510 -0.70143641 0.00000000 0.00000000
|
|
23 -0.43596636 0.00000000 0.00000000 -0.45195449 0.82887782
|
|
24 0.00000000 0.70143641 0.14872510 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.25173243 -1.49372943
|
|
26 0.00000000 -0.07206520 0.33988313 0.00000000 0.00000000
|
|
27 0.00000000 -0.15200036 -0.03222854 0.00000000 0.00000000
|
|
28 0.04583574 0.00000000 0.00000000 0.31278993 1.74328633
|
|
29 0.00000000 -0.03222854 0.15200036 0.00000000 0.00000000
|
|
30 0.00051869 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.04943819 -0.23316672 0.00000000 0.00000000
|
|
32 0.00000000 -0.33988313 -0.07206520 0.00000000 0.00000000
|
|
33 -0.04583574 0.00000000 0.00000000 0.31278993 1.74328633
|
|
34 0.00000000 0.23316672 0.04943819 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.93013764 2.37880740
|
|
36 0.00000000 0.00000000 0.00000000 -2.20238580 -4.93284389
|
|
37 0.00000000 0.00000000 0.00000000 0.40645645 0.86252484
|
|
38 0.00000000 0.00000000 0.00000000 1.68740397 4.69703059
|
|
39 0.00000000 0.00000000 0.00000000 0.59193621 1.17612926
|
|
40 0.00000000 0.01833386 -0.08646852 0.00000000 0.00000000
|
|
41 0.00000000 0.08646852 0.01833386 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.13225697 1.86065981
|
|
43 0.00000000 -0.06698808 0.31593781 0.00000000 0.00000000
|
|
44 0.00000000 -0.31593781 -0.06698808 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 1.28642900 -7.03494021
|
|
46 0.00000000 -0.04003661 0.18882581 0.00000000 0.00000000
|
|
47 0.00000000 -0.18882581 -0.04003661 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.27963002 -0.72871342
|
|
49 0.65396275 0.00000000 0.00000000 0.49623999 0.51263307
|
|
50 0.00740039 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.17848287 0.84178383 0.00000000 0.00000000
|
|
52 -0.65396275 0.00000000 0.00000000 0.49623999 0.51263307
|
|
53 0.00000000 -0.84178383 -0.17848287 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 -0.83811619 -0.62123357
|
|
55 -0.34835151 0.00000000 0.00000000 -0.50531228 -0.83580029
|
|
56 -0.00394203 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.14279218 -0.67345482 0.00000000 0.00000000
|
|
58 0.34835151 0.00000000 0.00000000 -0.50531228 -0.83580029
|
|
59 0.00000000 0.67345482 0.14279218 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.35257259 1.44496642
|
|
61 0.00000000 0.07488959 -0.35320388 0.00000000 0.00000000
|
|
62 0.00000000 0.15795758 0.03349164 0.00000000 0.00000000
|
|
63 0.05370295 0.00000000 0.00000000 -0.18659178 1.83048044
|
|
64 0.00000000 0.03349164 -0.15795758 0.00000000 0.00000000
|
|
65 0.00060771 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.04820584 0.22735457 0.00000000 0.00000000
|
|
67 0.00000000 0.35320388 0.07488959 0.00000000 0.00000000
|
|
68 -0.05370295 0.00000000 0.00000000 -0.18659178 1.83048044
|
|
69 0.00000000 -0.22735457 -0.04820584 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -0.77869188 2.58201697
|
|
61 62 63 64 65
|
|
1 -6.42372770 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 1.33952320 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 4.42557858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 1.69479863 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 -0.48284983 -0.22446007 1.32923063 0.03207852
|
|
6 0.00000000 0.22446007 -0.48284983 -0.03207852 1.32923063
|
|
7 -0.90201164 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 3.42289077 1.59118274 -8.47246432 -0.20446727
|
|
9 0.00000000 -1.59118274 3.42289077 0.20446727 -8.47246432
|
|
10 5.38894150 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -0.21082221 -0.09800390 0.67882375 0.01638216
|
|
12 0.00000000 0.09800390 -0.21082221 -0.01638216 0.67882375
|
|
13 -0.33584422 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.32728967 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.03230695 -0.01501838 -0.01413998 -0.00034124
|
|
17 0.32728967 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.01501838 -0.03230695 0.00034124 -0.01413998
|
|
19 0.13820854 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.50165822 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00127600 -0.00059317 -0.00633087 -0.00015278
|
|
23 -0.50165822 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00059317 -0.00127600 0.00015278 -0.00633087
|
|
25 -0.28863255 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -1.94083823 -0.90222811 4.72294227 0.11397948
|
|
27 0.00000000 0.40348868 -0.86796924 -0.05097317 2.11216399
|
|
28 -1.42311625 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 -0.86796924 -0.40348868 2.11216399 0.05097317
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.89666029 -0.41682615 2.07135759 0.04998839
|
|
32 0.00000000 0.90222811 -1.94083823 -0.11397948 4.72294227
|
|
33 -1.42311625 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.41682615 -0.89666029 -0.04998839 2.07135759
|
|
35 -2.86643461 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 -6.53354082 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 1.38103301 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 4.39941594 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 1.72227188 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 -1.12485914 -0.52290785 -0.74498914 -0.01797894
|
|
41 0.00000000 0.52290785 -1.12485914 0.01797894 -0.74498914
|
|
42 0.73099084 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 7.40269513 3.44125521 4.49927742 0.10858174
|
|
44 0.00000000 -3.44125521 7.40269513 -0.10858174 4.49927742
|
|
45 -4.82875361 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.54342028 -0.25261716 -0.40251390 -0.00971393
|
|
47 0.00000000 0.25261716 -0.54342028 0.00971393 -0.40251390
|
|
48 0.41124948 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.30752415 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.01725256 0.00802012 -0.03117199 -0.00075228
|
|
52 0.30752415 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 -0.00802012 0.01725256 0.00075228 -0.03117199
|
|
54 0.21240203 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.47000196 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00191294 -0.00088926 -0.00657121 -0.00015858
|
|
58 -0.47000196 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00088926 -0.00191294 0.00015858 -0.00657121
|
|
60 -0.48524495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -4.15050739 -1.92942637 -2.48542851 -0.05998122
|
|
62 0.00000000 0.86286570 -1.85616333 0.02682442 -1.11151742
|
|
63 1.27400610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 -1.85616333 -0.86286570 -1.11151742 -0.02682442
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -1.85667715 -0.86310456 -1.06021115 -0.02558624
|
|
67 0.00000000 1.92942637 -4.15050739 0.05998122 -2.48542851
|
|
68 1.27400610 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.86310456 -1.85667715 0.02558624 -1.06021115
|
|
70 2.70623883 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 -2.20403608 10.22570559 -5.10302011 -54.30058967 -56.43509861
|
|
2 0.27480918 -2.17731202 1.29266827 26.30387622 27.15491862
|
|
3 1.55556896 -6.55225629 2.82557809 31.81852850 33.82383367
|
|
4 0.61808073 -2.79792404 1.15381678 15.37780782 15.64245920
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 1.25922041 -1.65944328 0.21990497 0.09952554 0.65388200
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -4.93785827 8.11380867 1.82343064 -0.26684818 -2.41155672
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.18159392 -0.45406095 -0.93574596 -0.03062838 0.28199795
|
|
14 0.18765888 -0.35733349 0.05585352 -3.51367435 -3.62302873
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.18765888 -0.35733349 0.05585352 -3.51367435 -3.62302873
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.18049599 -0.82414063 0.54409838 -3.44303506 -3.59930891
|
|
20 -0.11554374 0.51286442 -0.11631424 -3.26523321 -3.45798639
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.11554374 0.51286442 -0.11631424 -3.26523321 -3.45798639
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.96996081 1.21841620 -1.45437370 -3.23352444 -3.86769362
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
|
|
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 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 1.93883207 -3.97728409 -1.92748867 0.12998506 0.94435298
|
|
36 9.86773589 3.07691052 4.77415128 -54.82482114 55.92275144
|
|
37 -2.01361343 -0.82867505 -1.22538701 26.55670620 -26.90730737
|
|
38 -6.38771744 -1.84150641 -2.61039938 32.13335450 -33.52406649
|
|
39 -2.70722252 -0.82774319 -1.06577749 15.52300758 -15.49730095
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 2.10399688 -0.28470645 0.24315775 -0.10560190 0.65302295
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -9.67085302 0.39525328 1.64710977 0.28951019 -2.40926360
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.48965738 0.04746012 -0.92191710 0.02786799 0.28231099
|
|
49 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.81383503 -0.24361746 -0.52472362 -3.47671023 3.56701898
|
|
55 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 1.54934590 -0.23097574 1.43317404 -3.26955821 3.83739502
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
|
|
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 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 4.50244717 0.20465276 -1.82884450 -0.13905729 0.94323848
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49343058
|
|
2 0.06834257
|
|
3 0.24185743
|
|
4 0.35150491
|
|
5 0.43252267
|
|
6 0.43252267
|
|
7 0.59658597
|
|
8 0.65424632
|
|
9 0.65424632
|
|
10 0.94395322
|
|
11 1.15710180
|
|
12 1.23953058
|
|
13 1.67338361
|
|
14 1.75382273
|
|
15 1.75382273
|
|
16 1.94994309
|
|
17 1.94994309
|
|
18 1.97149064
|
|
19 1.97149064
|
|
20 1.98003485
|
|
21 1.98003485
|
|
22 2.22370649
|
|
23 2.22370649
|
|
24 2.28754409
|
|
25 2.55568935
|
|
26 2.72138203
|
|
27 2.72138203
|
|
28 3.05923411
|
|
29 3.12491583
|
|
30 3.68741640
|
|
31 4.41948866
|
|
32 4.41948866
|
|
33 4.54009371
|
|
34 4.54009371
|
|
35 4.56162030
|
|
36 4.86797074
|
|
37 5.68778715
|
|
38 5.68778715
|
|
39 5.85319878
|
|
40 5.85319878
|
|
41 5.94098936
|
|
42 6.03822009
|
|
43 6.03822009
|
|
44 6.10018365
|
|
45 6.10018365
|
|
46 6.32359477
|
|
47 6.32359477
|
|
48 7.02339033
|
|
49 7.02339033
|
|
50 8.08211246
|
|
51 8.08838272
|
|
52 8.08838272
|
|
53 8.19819810
|
|
54 8.19819810
|
|
55 8.22348720
|
|
56 8.22348720
|
|
57 8.60084053
|
|
58 8.60084053
|
|
59 8.83052298
|
|
60 9.20984289
|
|
61 9.58241960
|
|
62 9.70717261
|
|
63 9.70717261
|
|
64 9.76328474
|
|
65 9.76328474
|
|
66 9.88809692
|
|
67 9.93216058
|
|
68 10.28373766
|
|
69 22.56802664
|
|
70 23.54681830
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49343058
|
|
2 0.06834257
|
|
3 0.24185743
|
|
4 0.35150491
|
|
5 0.43252267
|
|
6 0.43252267
|
|
7 0.59658597
|
|
8 0.65424632
|
|
9 0.65424632
|
|
10 0.94395322
|
|
11 1.15710180
|
|
12 1.23953058
|
|
13 1.67338361
|
|
14 1.75382273
|
|
15 1.75382273
|
|
16 1.94994309
|
|
17 1.94994309
|
|
18 1.97149064
|
|
19 1.97149064
|
|
20 1.98003485
|
|
21 1.98003485
|
|
22 2.22370649
|
|
23 2.22370649
|
|
24 2.28754409
|
|
25 2.55568935
|
|
26 2.72138203
|
|
27 2.72138203
|
|
28 3.05923411
|
|
29 3.12491583
|
|
30 3.68741640
|
|
31 4.41948866
|
|
32 4.41948866
|
|
33 4.54009371
|
|
34 4.54009371
|
|
35 4.56162030
|
|
36 4.86797074
|
|
37 5.68778715
|
|
38 5.68778715
|
|
39 5.85319878
|
|
40 5.85319878
|
|
41 5.94098936
|
|
42 6.03822009
|
|
43 6.03822009
|
|
44 6.10018365
|
|
45 6.10018365
|
|
46 6.32359477
|
|
47 6.32359477
|
|
48 7.02339033
|
|
49 7.02339033
|
|
50 8.08211246
|
|
51 8.08838272
|
|
52 8.08838272
|
|
53 8.19819810
|
|
54 8.19819810
|
|
55 8.22348720
|
|
56 8.22348720
|
|
57 8.60084053
|
|
58 8.60084053
|
|
59 8.83052298
|
|
60 9.20984289
|
|
61 9.58241960
|
|
62 9.70717261
|
|
63 9.70717261
|
|
64 9.76328474
|
|
65 9.76328474
|
|
66 9.88809692
|
|
67 9.93216058
|
|
68 10.28373766
|
|
69 22.56802664
|
|
70 23.54681830
|
|
|
|
Total CPU time for UHF = 4.005 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 16.564 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.233360 | 6.350039 |
|
|
| 2 | 0.330226 | 8.985915 |
|
|
| 3 | 0.442993 | 12.054453 |
|
|
| 4 | 0.484364 | 13.180221 |
|
|
| 5 | 0.534916 | 14.555797 |
|
|
| 6 | 0.534916 | 14.555797 |
|
|
| 7 | 0.581763 | 15.830584 |
|
|
| 8 | 0.614381 | 16.718160 |
|
|
| 9 | 0.616724 | 16.781924 |
|
|
| 10 | 0.616724 | 16.781924 |
|
|
| 11 | 0.729585 | 19.853006 |
|
|
| 12 | 0.780745 | 21.245165 |
|
|
| 13 | 0.822659 | 22.385701 |
|
|
| 14 | 0.822659 | 22.385701 |
|
|
| 15 | 0.851636 | 23.174184 |
|
|
| 16 | 0.851636 | 23.174184 |
|
|
| 17 | 1.111774 | 30.252916 |
|
|
| 18 | 1.136927 | 30.937346 |
|
|
| 19 | 1.248320 | 33.968518 |
|
|
| 20 | 1.276127 | 34.725187 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
2 0.000000 0.000000 -1.573251 2.475119 0.544900
|
|
3 -0.000000 -0.000000 0.109603 0.012013 0.003548
|
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 0.000000 0.000000 -0.282028 0.079540 0.032579
|
|
9 1.325692 -0.276936 0.000000 1.834152 0.754111
|
|
10 -0.276936 -1.325692 -0.000000 1.834152 0.754111
|
|
11 -0.000000 -0.000000 0.466617 0.217731 0.105902
|
|
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 -0.097876 0.043909 -0.000000 0.011508 0.006311
|
|
14 0.043909 0.097876 -0.000000 0.011508 0.006311
|
|
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
17 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
18 -0.000000 0.000000 -0.117379 0.013778 0.010443
|
|
19 -0.000000 0.000000 0.073512 0.005404 0.004497
|
|
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 6.350039 eV f = 0.0000 <S**2> = 0.8457
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.673678
|
|
1A -> 4A = 0.204250
|
|
1B -> 2B = 0.673678
|
|
1B -> 4B = -0.204250
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 8.985915 eV f = 0.5449 <S**2> = 0.1005
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.679819
|
|
1A -> 3A = -0.164723
|
|
1B -> 2B = -0.679819
|
|
1B -> 3B = -0.164723
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.054453 eV f = 0.0035 <S**2> = 1.5089
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.174351
|
|
1A -> 3A = 0.679822
|
|
1B -> 2B = -0.174351
|
|
1B -> 3B = 0.679822
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.180221 eV f = 0.0000 <S**2> = 0.8530
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.680621
|
|
1A -> 4A = -0.160743
|
|
1B -> 3B = 0.680621
|
|
1B -> 4B = 0.160743
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.555797 eV f = 0.0000 <S**2> = 1.5772
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.694830
|
|
1B -> 5B = -0.503421
|
|
1B -> 6B = 0.486512
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.555797 eV f = 0.0000 <S**2> = 1.5772
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.694830
|
|
1B -> 5B = 0.486512
|
|
1B -> 6B = 0.503421
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 15.830584 eV f = 0.0000 <S**2> = 1.1388
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.192336
|
|
1A -> 3A = -0.182844
|
|
1A -> 4A = 0.652123
|
|
1B -> 2B = -0.192336
|
|
1B -> 3B = 0.182844
|
|
1B -> 4B = -0.652123
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.718160 eV f = 0.0326 <S**2> = 0.4558
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.695471
|
|
1B -> 4B = 0.695471
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.781924 eV f = 0.7541 <S**2> = 0.4715
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.365128
|
|
1A -> 6A = 0.589039
|
|
1A -> 9A = -0.119518
|
|
1B -> 5B = 0.690174
|
|
1B -> 8B = 0.134296
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.781924 eV f = 0.7541 <S**2> = 0.4715
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.589039
|
|
1A -> 6A = -0.365128
|
|
1A -> 8A = 0.119518
|
|
1B -> 6B = 0.690174
|
|
1B -> 9B = -0.134296
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.853006 eV f = 0.1059 <S**2> = 1.5557
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.689148
|
|
1B -> 7B = 0.689148
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 21.245165 eV f = 0.0000 <S**2> = 0.3997
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.697600
|
|
1A -> 10A = -0.100537
|
|
1B -> 7B = 0.697600
|
|
1B -> 10B = -0.100537
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.385701 eV f = 0.0063 <S**2> = 1.5264
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.470735
|
|
1A -> 9A = 0.507214
|
|
1B -> 5B = 0.138240
|
|
1B -> 8B = -0.617330
|
|
1B -> 9B = 0.312666
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.385701 eV f = 0.0063 <S**2> = 1.5264
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.507214
|
|
1A -> 9A = -0.470735
|
|
1B -> 6B = 0.138240
|
|
1B -> 8B = 0.312666
|
|
1B -> 9B = 0.617330
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.174184 eV f = 0.0000 <S**2> = 0.4241
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.297188
|
|
1A -> 9A = 0.634667
|
|
1B -> 8B = 0.692002
|
|
1B -> 9B = -0.110709
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.174184 eV f = 0.0000 <S**2> = 0.4241
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.634667
|
|
1A -> 9A = -0.297188
|
|
1B -> 8B = -0.110709
|
|
1B -> 9B = -0.692002
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 30.252916 eV f = 0.0000 <S**2> = 1.5790
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.690871
|
|
1B -> 10B = -0.690871
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 30.937346 eV f = 0.0104 <S**2> = 0.4426
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.692334
|
|
1A -> 11A = -0.105530
|
|
1B -> 10B = 0.692334
|
|
1B -> 11B = -0.105530
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.968518 eV f = 0.0045 <S**2> = 1.3163
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.100170
|
|
1A -> 11A = -0.693607
|
|
1B -> 10B = -0.100170
|
|
1B -> 11B = -0.693607
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 34.725187 eV f = 0.0000 <S**2> = 0.9797
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.668270
|
|
1A -> 12A = 0.207164
|
|
1B -> 11B = 0.668270
|
|
1B -> 12B = 0.207164
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.222713
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 21.742 seconds
|
|
|