2715 lines
197 KiB
Plaintext
2715 lines
197 KiB
Plaintext
206 significant shell pairs computed in 0.000094 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 2.785434 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 6.9919866642
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.1430208677
|
||
------------------
|
||
|
||
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 = 0.832 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.7829765239 | -0.3887280840 | 1.000000 |
|
||
| 2 | -0.8687038009 | -0.4178426828 | 0.094974 |
|
||
| 3 | -0.9700604520 | -0.5408405166 | 0.064227 |
|
||
| 4 | -0.9963321432 | -0.5957732194 | 0.020111 |
|
||
| 5 | -0.9994808358 | -0.6138360277 | 0.007061 |
|
||
| 6 | -0.9998506211 | -0.6205661720 | 0.002864 |
|
||
| 7 | -0.9998987647 | -0.6232019065 | 0.001149 |
|
||
| 8 | -0.9999055652 | -0.6242447633 | 0.000458 |
|
||
| 9 | -0.9999065720 | -0.6246576573 | 0.000182 |
|
||
| 10 | -0.9999067247 | -0.6248209494 | 0.000072 |
|
||
| 11 | -0.9999067481 | -0.6248854506 | 0.000029 |
|
||
| 12 | -0.9999067517 | -0.6249109041 | 0.000011 |
|
||
| 13 | -0.9999067523 | -0.6249209412 | 0.000004 |
|
||
| 14 | -0.9999067524 | -0.6249248972 | 0.000002 |
|
||
| 15 | -0.9999067524 | -0.6249264557 | 0.000001 |
|
||
| 16 | -0.9999067524 | -0.6249270696 | 0.000000 |
|
||
| 17 | -0.9999067524 | -0.6249273113 | 0.000000 |
|
||
| 18 | -0.9999067524 | -0.6249274065 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.2859783404 au
|
||
One-electron a energy: -0.6429891702 au
|
||
One-electron b energy: -0.6429891702 au
|
||
Kinetic energy: 0.9997092179 au
|
||
Kinetic a energy: 0.4998546089 au
|
||
Kinetic b energy: 0.4998546089 au
|
||
Potential energy: -2.2856875583 au
|
||
Potential a energy: -1.1428437791 au
|
||
Potential b energy: -1.1428437791 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1430507202 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1430507202 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7679781268 au
|
||
Hartree aa energy: 0.3124637033 au
|
||
Hartree ab energy: 0.1430507202 au
|
||
Hartree bb energy: 0.3124637033 au
|
||
Exchange energy: -0.6249274065 au
|
||
Exchange a energy: -0.3124637033 au
|
||
Exchange b energy: -0.3124637033 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1429276201 au
|
||
Nuclear repulsion: 0.1430208677 au
|
||
UHF energy: -0.9999067524 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604018 eV
|
||
UHF LUMO a energy: 1.245603 eV
|
||
UHF HOMOa-LUMOa gap: 14.849621 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604018 eV
|
||
UHF LUMO b energy: 1.245603 eV
|
||
UHF HOMOb-LUMOb gap : 14.849621 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235494
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999358
|
||
-------------------------------------------------
|
||
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 -0.00381191 0.72227296 0.12123568 0.03242189 0.00000000
|
||
2 0.00014423 0.02077129 -0.01849362 -0.35202978 0.00000000
|
||
3 0.00286997 -0.77924916 0.11389468 2.89652622 0.00000000
|
||
4 -0.00074010 0.87066058 0.02371360 -1.77085422 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03677113
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02511728
|
||
7 0.00014071 0.00084572 -0.07246532 -0.00052361 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.13389823
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.09146194
|
||
10 -0.00067137 -0.00306216 0.26333983 0.00197503 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.06391954
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04366155
|
||
13 0.00013679 0.00160643 -0.13184629 0.00877549 0.00000000
|
||
14 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010405
|
||
17 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007107
|
||
19 -0.00007030 0.00887453 -0.00066327 -0.02458200 0.00000000
|
||
20 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00042286
|
||
23 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028884
|
||
25 -0.00022014 0.07905781 -0.01655536 -0.31584314 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05403966
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01650795
|
||
28 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02416727
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02419177
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03691290
|
||
33 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01652468
|
||
35 0.00023243 0.00122558 -0.10590990 -0.00136334 0.00000000
|
||
36 -1.01079736 -0.04104043 -0.05900065 0.06262774 0.00000000
|
||
37 0.00496157 0.00678644 -0.23301851 0.05984044 0.00000000
|
||
38 0.00759519 -0.10651317 2.52102073 -0.55511180 0.00000000
|
||
39 0.00270841 0.07138197 -1.96150635 0.44081568 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.60319243
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41202298
|
||
42 -0.00001799 -0.02036727 -0.00176191 0.18320582 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.17739690
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.48731566
|
||
45 0.00006614 0.07275996 0.00630979 -0.66083592 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.23523171
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84375038
|
||
48 -0.00001041 -0.04017860 -0.00374409 0.36398109 0.00000000
|
||
49 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000498
|
||
52 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000340
|
||
54 -0.00072026 0.00101965 -0.02318683 0.00532923 0.00000000
|
||
55 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001998
|
||
58 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00001364
|
||
60 -0.00094299 0.01250566 -0.26663719 0.05504638 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.87783257
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815891
|
||
63 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.39257866
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.39258001
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.59962156
|
||
68 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815984
|
||
70 -0.00002767 -0.02963285 -0.00255885 0.26691006 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
|
||
2 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
|
||
3 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
|
||
4 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
|
||
5 -0.02511728 0.00000000 0.29778435 -0.73655292 0.00000000
|
||
6 -0.03677113 0.00000000 0.73655292 0.29778435 0.00000000
|
||
7 0.00000000 -0.39687034 0.00000000 0.00000000 -0.67426248
|
||
8 0.09146194 0.00000000 -1.08461771 2.68274120 0.00000000
|
||
9 0.13389823 0.00000000 -2.68274120 -1.08461771 0.00000000
|
||
10 0.00000000 1.44546775 0.00000000 0.00000000 2.45579150
|
||
11 -0.04366155 0.00000000 0.58045461 -1.43572199 0.00000000
|
||
12 -0.06391954 0.00000000 1.43572199 0.58045461 0.00000000
|
||
13 0.00000000 -0.69825487 0.00000000 0.00000000 -1.37310042
|
||
14 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00007107 0.00000000 0.00000218 -0.00000540 0.00000000
|
||
17 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
18 0.00010405 0.00000000 0.00000540 0.00000218 0.00000000
|
||
19 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
|
||
20 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00028884 0.00000000 -0.00000939 0.00002324 0.00000000
|
||
23 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
24 -0.00042286 0.00000000 -0.00002324 -0.00000939 0.00000000
|
||
25 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
|
||
26 -0.03691290 0.00000000 0.43438095 -1.07441696 0.00000000
|
||
27 -0.02416727 0.00000000 0.48049387 0.19426107 0.00000000
|
||
28 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
|
||
29 -0.01650795 0.00000000 0.19426107 -0.48049387 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01652468 0.00000000 0.19426067 -0.48049289 0.00000000
|
||
32 -0.05403966 0.00000000 1.07441696 0.43438095 0.00000000
|
||
33 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
|
||
34 -0.02419177 0.00000000 0.48049289 0.19426067 0.00000000
|
||
35 0.00000000 -0.58282373 0.00000000 0.00000000 -0.98066396
|
||
36 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
|
||
37 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
|
||
38 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
|
||
39 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
|
||
40 -0.41202298 0.00000000 -0.01054432 0.02608079 0.00000000
|
||
41 -0.60319243 0.00000000 -0.02608079 -0.01054432 0.00000000
|
||
42 0.00000000 0.65534064 0.00000000 0.00000000 -0.24103555
|
||
43 1.48731566 0.00000000 0.03793707 -0.09383522 0.00000000
|
||
44 2.17739690 0.00000000 0.09383522 0.03793707 0.00000000
|
||
45 0.00000000 -2.36668870 0.00000000 0.00000000 0.86626331
|
||
46 -0.84375038 0.00000000 -0.02582656 0.06388054 0.00000000
|
||
47 -1.23523171 0.00000000 -0.06388054 -0.02582656 0.00000000
|
||
48 0.00000000 1.31586319 0.00000000 0.00000000 -0.60691314
|
||
49 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000340 0.00000000 0.00005184 -0.00012821 0.00000000
|
||
52 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
53 -0.00000498 0.00000000 0.00012821 0.00005184 0.00000000
|
||
54 0.00000000 0.00083831 0.00000000 0.00000000 0.00249789
|
||
55 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00001364 0.00000000 -0.00021993 0.00054398 0.00000000
|
||
58 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
||
59 0.00001998 0.00000000 -0.00054398 -0.00021993 0.00000000
|
||
60 0.00000000 0.00276427 0.00000000 0.00000000 0.00712090
|
||
61 -0.59962156 0.00000000 -0.01513800 0.03744299 0.00000000
|
||
62 -0.39257866 0.00000000 -0.01674501 -0.00676992 0.00000000
|
||
63 0.00000000 0.42712123 0.00000000 0.00000000 -0.15465318
|
||
64 -0.26815891 0.00000000 -0.00676992 0.01674501 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.26815984 0.00000000 -0.00675766 0.01671470 0.00000000
|
||
67 -0.87783257 0.00000000 -0.03744299 -0.01513800 0.00000000
|
||
68 0.00000000 0.42712123 0.00000000 0.00000000 -0.15465318
|
||
69 -0.39258001 0.00000000 -0.01671470 -0.00675766 0.00000000
|
||
70 0.00000000 0.95513950 0.00000000 0.00000000 -0.34533831
|
||
11 12 13 14 15
|
||
1 -0.07825144 -2.99391220 -0.11575906 0.00000000 0.00000000
|
||
2 -0.05737381 -1.29160744 -0.08722093 0.00000000 0.00000000
|
||
3 0.28603156 6.71412574 0.41247796 0.00000000 0.00000000
|
||
4 -0.15756950 -0.60900320 -0.14698618 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.15571697 0.05767804
|
||
6 0.00000000 0.00000000 0.00000000 -0.05767804 0.15571697
|
||
7 -0.02751178 0.01700832 1.12151114 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.58604281 -0.21707203
|
||
9 0.00000000 0.00000000 0.00000000 0.21707203 -0.58604281
|
||
10 0.09724051 -0.06309920 -4.21839207 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.10284526 0.03809420
|
||
12 0.00000000 0.00000000 0.00000000 -0.03809420 0.10284526
|
||
13 -0.12632493 -0.00513932 0.72988407 0.00000000 0.00000000
|
||
14 0.00008797 -0.06287077 -0.00020854 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00063454 -0.00023503
|
||
17 0.00008797 -0.06287077 -0.00020854 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00023503 -0.00063454
|
||
19 -0.00423605 -0.06354702 -0.00714265 0.00000000 0.00000000
|
||
20 -0.04294300 -1.00476805 -0.06423941 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00388512 0.00143906
|
||
23 -0.04294300 -1.00476805 -0.06423941 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00143906 0.00388512
|
||
25 -0.01922928 -1.00127527 -0.02215468 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.23068725 0.08544726
|
||
27 0.00000000 0.00000000 0.00000000 -0.03821317 0.10316647
|
||
28 -0.01725214 0.01168571 0.74333748 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.10316647 0.03821317
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.10321708 0.03823192
|
||
32 0.00000000 0.00000000 0.00000000 -0.08544726 0.23068725
|
||
33 -0.01725214 0.01168571 0.74333748 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.03823192 0.10321708
|
||
35 -0.03798205 0.02623684 1.66274667 0.00000000 0.00000000
|
||
36 2.90020113 -0.08166879 -0.04338324 0.00000000 0.00000000
|
||
37 1.31886820 -0.01418533 -0.01490696 0.00000000 0.00000000
|
||
38 -6.81450065 0.09004996 0.11940934 0.00000000 0.00000000
|
||
39 0.75543952 0.10706252 -0.03182650 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 2.10783404 0.78074812
|
||
41 0.00000000 0.00000000 0.00000000 -0.78074812 2.10783404
|
||
42 0.01965931 0.00770774 -1.96699599 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -8.00390997 -2.96467254
|
||
44 0.00000000 0.00000000 0.00000000 2.96467254 -8.00390997
|
||
45 -0.07411932 -0.03568441 7.46119321 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 1.52781571 0.56590757
|
||
47 0.00000000 0.00000000 0.00000000 -0.56590757 1.52781571
|
||
48 -0.01125444 -0.07907228 -1.41229026 0.00000000 0.00000000
|
||
49 0.06025706 -0.00368821 -0.00109316 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00005259 0.00001948
|
||
52 0.06025706 -0.00368821 -0.00109316 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00001948 0.00005259
|
||
54 0.06126307 0.00125778 -0.00227043 0.00000000 0.00000000
|
||
55 0.97523161 -0.00964301 -0.01813771 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00034216 -0.00012674
|
||
58 0.97523161 -0.00964301 -0.01813771 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00012674 -0.00034216
|
||
60 0.96989803 -0.03817217 -0.01148015 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.11497417 1.15379589
|
||
62 0.00000000 0.00000000 0.00000000 -0.51599321 1.39305880
|
||
63 0.01358706 0.00591444 -1.30101960 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.39305880 0.51599321
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.39306257 0.51599460
|
||
67 0.00000000 0.00000000 0.00000000 -1.15379589 3.11497417
|
||
68 0.01358706 0.00591444 -1.30101960 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.51599460 1.39306257
|
||
70 0.03054399 0.01387419 -2.90930332 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.06853967 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.09320403 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.33606073 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.15272718 0.00000000 0.00000000
|
||
5 -0.43881026 -2.23758843 0.00000000 0.00000000 0.00000000
|
||
6 -2.23758843 0.43881026 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.98255493 0.00000000 0.00000000
|
||
8 1.65776024 8.45327812 0.00000000 0.00000000 0.00000000
|
||
9 8.45327812 -1.65776024 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.50654208 0.00000000 0.00000000
|
||
11 -0.30667434 -1.56379882 0.00000000 0.00000000 0.00000000
|
||
12 -1.56379882 0.30667434 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 1.43954069 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00440456 -0.00000644 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000744
|
||
16 -0.00001153 -0.00005881 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00440456 0.00000644 -0.00000000
|
||
18 -0.00005881 0.00001153 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00999422 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.06705055 0.00004510 -0.00000002
|
||
21 0.00000000 0.00000000 0.00000000 0.00000003 0.00005208
|
||
22 0.00007163 0.00036525 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.06705055 -0.00004510 0.00000002
|
||
24 0.00036525 -0.00007163 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.02765858 0.00000000 0.00000000
|
||
26 -0.64781181 -3.30333254 0.00000000 0.00000000 0.00000000
|
||
27 -1.47729522 0.28971025 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.30638873 0.00000006 0.00000000
|
||
29 -0.28971025 -1.47729522 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000007
|
||
31 -0.28970950 -1.47729143 0.00000000 0.00000000 0.00000000
|
||
32 -3.30333254 0.64781181 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.30638873 -0.00000006 0.00000000
|
||
34 -1.47729143 0.28970950 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.92046832 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.09045218 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.11592739 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.43318765 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.19945245 0.00000000 0.00000000
|
||
40 0.03108983 0.15853379 0.00000000 0.00000000 0.00000000
|
||
41 0.15853379 -0.03108983 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.09209067 0.00000000 0.00000000
|
||
43 -0.11857085 -0.60461843 0.00000000 0.00000000 0.00000000
|
||
44 -0.60461843 0.11857085 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -4.17374332 0.00000000 0.00000000
|
||
46 0.02371296 0.12091752 0.00000000 0.00000000 0.00000000
|
||
47 0.12091752 -0.02371296 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.86352234 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00722548 -0.12726132 0.00006246
|
||
50 0.00000000 0.00000000 0.00000000 -0.00007213 -0.14694872
|
||
51 -0.00020403 -0.00104040 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00722548 0.12726132 -0.00006246
|
||
53 -0.00104040 0.00020403 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.01655600 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.09757235 0.93425058 -0.00045855
|
||
56 0.00000000 0.00000000 0.00000000 0.00052949 1.07877965
|
||
57 0.00135105 0.00688930 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.09757235 -0.93425058 0.00045855
|
||
59 0.00688930 -0.00135105 0.00000000 0.00000000 -0.00000000
|
||
60 0.00000000 0.00000000 0.06489533 0.00000000 0.00000000
|
||
61 0.04578141 0.23344929 0.00000000 0.00000000 0.00000000
|
||
62 0.10440170 -0.02047407 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.71809050 0.00000156 -0.00000000
|
||
64 0.02047407 0.10440170 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000180
|
||
66 0.02046299 0.10434521 0.00000000 0.00000000 0.00000000
|
||
67 0.23344929 -0.04578141 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.71809050 -0.00000156 0.00000000
|
||
69 0.10434521 -0.02046299 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.60474868 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 -0.01822657 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.09508233 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.21193235 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.10867879 0.00000000 0.00000000
|
||
5 0.00780578 0.01195493 0.00000000 0.00000000 0.00000000
|
||
6 0.01195493 -0.00780578 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.19482732 0.00000000 0.00000000
|
||
8 -0.02988147 -0.04576491 0.00000000 0.00000000 0.00000000
|
||
9 -0.04576491 0.02988147 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.74509233 0.00000000 0.00000000
|
||
11 0.00620361 0.00950113 0.00000000 0.00000000 0.00000000
|
||
12 0.00950113 -0.00620361 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.15618146 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00551496 -0.13012388 0.00011675
|
||
15 0.00000000 0.00000000 0.00000000 -0.00013481 -0.15025411
|
||
16 0.00008448 0.00012939 0.00000000 -0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00551496 0.13012388 -0.00011675
|
||
18 0.00012939 -0.00008448 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00503576 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.03901088 0.93564185 -0.00083948
|
||
21 0.00000000 0.00000000 0.00000000 0.00096935 1.08038615
|
||
22 -0.00059029 -0.00090406 0.00000000 0.00000000 -0.00000000
|
||
23 0.00000000 0.00000000 -0.03901088 -0.93564185 0.00083948
|
||
24 -0.00090406 0.00059029 0.00000000 -0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.03516931 0.00000000 0.00000000
|
||
26 0.01139337 0.01744950 0.00000000 0.00000000 0.00000000
|
||
27 0.00780365 -0.00509527 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.12730741 -0.00000159 0.00000000
|
||
29 0.00509527 0.00780365 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000184
|
||
31 0.00509479 0.00780292 0.00000000 0.00000000 0.00000000
|
||
32 0.01744950 -0.01139337 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.12730741 0.00000159 -0.00000000
|
||
34 0.00780292 -0.00509479 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.28455473 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00750802 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.02233948 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.06531157 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.04010424 0.00000000 0.00000000
|
||
40 -0.00015051 -0.00023052 0.00000000 0.00000000 0.00000000
|
||
41 -0.00023052 0.00015051 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.09780049 0.00000000 0.00000000
|
||
43 0.00058114 0.00089004 0.00000000 0.00000000 0.00000000
|
||
44 0.00089004 -0.00058114 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.37648844 0.00000000 0.00000000
|
||
46 -0.00013346 -0.00020441 0.00000000 0.00000000 0.00000000
|
||
47 -0.00020441 0.00013346 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.08655426 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.07261795 0.00000599 -0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000001 0.00000692
|
||
51 -0.08033680 -0.12303970 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.07261795 -0.00000599 0.00000001
|
||
53 -0.12303970 0.08033680 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.14608006 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.53127575 -0.00004498 0.00000004
|
||
56 0.00000000 -0.00000000 0.00000000 -0.00000005 -0.00005194
|
||
57 0.58977129 0.90326323 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.53127575 0.00004498 -0.00000004
|
||
59 0.90326323 -0.58977129 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 1.07726887 0.00000000 0.00000000
|
||
61 -0.00021937 -0.00033597 0.00000000 0.00000000 0.00000000
|
||
62 -0.00015025 0.00009810 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.06396353 -0.00000006 0.00000000
|
||
64 -0.00009810 -0.00015025 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000007
|
||
66 -0.00009627 -0.00014744 0.00000000 0.00000000 0.00000000
|
||
67 -0.00033597 0.00021937 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.06396353 0.00000006 0.00000000
|
||
69 -0.00014744 0.00009627 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.14277053 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.00645449 -0.11785330 -1.77533930
|
||
2 0.00000000 0.00000000 -0.02596402 0.03821483 0.27250935
|
||
3 0.00000000 0.00000000 0.06785044 0.25999830 5.99533929
|
||
4 0.00000000 0.00000000 -0.04042552 0.05911863 -0.50010073
|
||
5 0.00009866 -0.00012002 0.00000000 0.00000000 0.00000000
|
||
6 0.00012002 0.00009866 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.09659957 0.05667544 -0.00565840
|
||
8 -0.00037921 0.00046127 0.00000000 0.00000000 0.00000000
|
||
9 -0.00046127 -0.00037921 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.36945760 -0.22992639 0.03594757
|
||
11 0.00008650 -0.00010522 0.00000000 0.00000000 0.00000000
|
||
12 0.00010522 0.00008650 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.08159668 0.09282206 -0.02380903
|
||
14 0.00000000 -0.00000000 -0.07434437 -0.00671923 -0.12362353
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.09541744 0.11606644 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.07434437 -0.00671923 -0.12362353
|
||
18 -0.11606644 -0.09541744 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.14996872 -0.00968584 -0.12326144
|
||
20 0.00000000 0.00000000 0.53341450 -0.10412576 -1.87129910
|
||
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.68608966 -0.83456422 0.00000000 0.00000000 0.00000000
|
||
23 -0.00000000 -0.00000000 0.53341450 -0.10412576 -1.87129910
|
||
24 0.83456422 0.68608966 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -1.08198940 -0.06260448 -1.87845821
|
||
26 0.00014335 -0.00017437 0.00000000 0.00000000 0.00000000
|
||
27 0.00007798 0.00006411 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.06314681 0.03643308 -0.00263620
|
||
29 0.00006411 -0.00007798 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00006227 -0.00007574 0.00000000 0.00000000 0.00000000
|
||
32 0.00017437 0.00014335 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.06314681 0.03643308 -0.00263620
|
||
34 0.00007574 0.00006227 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.14098799 0.07943997 -0.00546926
|
||
36 0.00000000 0.00000000 -0.00107971 -1.77642147 0.05590472
|
||
37 0.00000000 0.00000000 0.08908415 0.20405654 0.01434390
|
||
38 0.00000000 0.00000000 -0.16082616 6.10343426 -0.33107501
|
||
39 0.00000000 0.00000000 0.10316981 -0.52079925 0.10693897
|
||
40 -0.00501497 0.00610025 0.00000000 0.00000000 0.00000000
|
||
41 -0.00610025 -0.00501497 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.11168537 0.00080515 -0.04525964
|
||
43 0.01954286 -0.02377206 0.00000000 0.00000000 0.00000000
|
||
44 0.02377206 0.01954286 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.43406658 -0.01659395 0.19192383
|
||
46 -0.00449112 0.00546303 0.00000000 0.00000000 0.00000000
|
||
47 -0.00546303 -0.00449112 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.10058265 0.01600801 -0.08747930
|
||
49 0.00000000 0.00000000 0.00007406 -0.12716651 0.00530853
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00009060 0.00011020 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00007406 -0.12716651 0.00530853
|
||
53 -0.00011020 -0.00009060 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.00844970 -0.12703300 0.00314827
|
||
55 0.00000000 0.00000000 -0.01808385 -1.89339694 0.08183711
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00068359 -0.00083153 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01808385 -1.89339694 0.08183711
|
||
59 0.00083153 0.00068359 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.04622066 -1.89704929 0.11936208
|
||
61 -0.00726354 0.00883541 0.00000000 0.00000000 0.00000000
|
||
62 -0.00395132 -0.00324835 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.07251706 -0.00044044 -0.02885376
|
||
64 -0.00324835 0.00395132 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00324777 0.00395061 0.00000000 0.00000000 0.00000000
|
||
67 -0.00883541 -0.00726354 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.07251706 -0.00044044 -0.02885376
|
||
69 -0.00395061 -0.00324777 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.16203484 -0.00121344 -0.06235209
|
||
31 32 33 34 35
|
||
1 -0.01278857 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.04259579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.18690792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.08472376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.39376297 -0.15244985 -0.72991211 4.00332959
|
||
6 0.00000000 0.15244985 -0.39376297 -4.00332959 -0.72991211
|
||
7 2.19234113 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 1.22364311 0.47374745 2.27289745 -12.46610032
|
||
9 0.00000000 -0.47374745 1.22364311 12.46610032 2.27289745
|
||
10 -6.80338942 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.11898975 -0.04606825 -0.22889324 1.25540466
|
||
12 0.00000000 0.04606825 -0.11898975 -1.25540466 -0.22889324
|
||
13 0.64820241 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00040978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00013369 0.00005176 -0.00000254 0.00001394
|
||
17 -0.00040978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 -0.00005176 0.00013369 -0.00001394 -0.00000254
|
||
19 -0.00185940 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.03263890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00049078 0.00019001 -0.00001028 0.00005636
|
||
23 -0.03263890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00019001 0.00049078 -0.00005636 -0.00001028
|
||
25 -0.03792735 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.59212128 -0.22924654 -1.09484157 6.00484848
|
||
27 0.00000000 0.10252217 -0.26480469 -2.68544988 -0.48962803
|
||
28 1.47581135 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.26480469 -0.10252217 -0.48962803 2.68544988
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.26495730 -0.10258126 -0.48962460 2.68543105
|
||
32 0.00000000 0.22924654 -0.59212128 -6.00484848 -1.09484157
|
||
33 1.47581135 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.10258126 -0.26495730 -2.68543105 -0.48962460
|
||
35 3.30165282 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.02071817 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.00828942 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.07185492 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.02522284 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -3.81542558 -1.47718574 0.07938575 -0.43540494
|
||
41 0.00000000 1.47718574 -3.81542558 0.43540494 0.07938575
|
||
42 -3.39089211 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 11.87714857 4.59837419 -0.24756355 1.35780526
|
||
44 0.00000000 -4.59837419 11.87714857 -1.35780526 -0.24756355
|
||
45 10.54668430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -1.20190984 -0.46533317 0.02584625 -0.14175826
|
||
47 0.00000000 0.46533317 -1.20190984 0.14175826 0.02584625
|
||
48 -1.05294181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00080613 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00001602 -0.00000620 -0.00002779 0.00015240
|
||
52 -0.00080613 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000620 -0.00001602 -0.00015240 -0.00002779
|
||
54 -0.00142967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.01026849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00004816 -0.00001865 -0.00009039 0.00049576
|
||
58 -0.01026849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00001865 -0.00004816 -0.00049576 -0.00009039
|
||
60 -0.01146458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -5.70797544 -2.20990811 0.11847967 -0.64982228
|
||
62 0.00000000 0.98830095 -2.55268422 0.29060936 0.05298572
|
||
63 -2.27112146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -2.55268422 -0.98830095 0.05298572 -0.29060936
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -2.55269997 -0.98830705 0.05295412 -0.29043606
|
||
67 0.00000000 2.20990811 -5.70797544 0.64982228 0.11847967
|
||
68 -2.27112146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.98830705 -2.55269997 0.29043606 0.05295412
|
||
70 -5.07888833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 -0.02961844 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.07932320 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.23966143 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.13234895 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 3.49081546 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 -10.89767474 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 1.14369201 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00144721 0.00000000 0.00000000 0.00000006 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000006
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00144721 0.00000000 0.00000000 -0.00000006 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00063007 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.04705570 0.00000000 0.00000000 0.00000004 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000004
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.04705570 0.00000000 0.00000000 -0.00000004 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.05573010 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000003 0.00000015 0.00000000 0.00000000
|
||
27 0.00000000 0.00000020 -0.00000004 0.00000000 0.00000000
|
||
28 2.33611761 0.00000000 0.00000000 -0.00000204 0.00000000
|
||
29 0.00000000 -0.00000004 -0.00000020 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000236
|
||
31 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 -0.00000015 0.00000003 0.00000000 0.00000000
|
||
33 2.33611761 0.00000000 0.00000000 0.00000204 -0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 5.22089718 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.02679909 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.09042116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.28424524 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.15407165 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 2.38599002 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 -7.46009568 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 0.81135666 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00132425 0.00000000 0.00000000 0.00000191 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000220
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00132425 0.00000000 0.00000000 -0.00000191 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00133521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.05394973 0.00000000 0.00000000 -0.00000250 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000289
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.05394973 0.00000000 0.00000000 0.00000250 -0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.06367225 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.16717094 0.77269233 -0.00000000 0.00000000
|
||
62 0.00000000 1.03667603 -0.22428346 0.00000000 -0.00000000
|
||
63 1.58926592 -0.00000000 -0.00000000 0.86602418 -0.00145861
|
||
64 0.00000000 -0.22428346 -1.03667603 -0.00000000 -0.00000000
|
||
65 0.00000000 -0.00000000 0.00000000 -0.00168426 -0.99999858
|
||
66 0.00000000 0.00000011 0.00000049 0.00000001 0.00000000
|
||
67 0.00000000 -0.77269233 0.16717095 -0.00000000 0.00000000
|
||
68 1.58926592 0.00000000 0.00000000 -0.86602418 0.00145861
|
||
69 0.00000000 -0.00000049 0.00000010 0.00000000 -0.00000001
|
||
70 3.55030629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.02694680 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.01849025 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.01141787 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.01885138 0.00000000 0.00000000
|
||
5 0.00024948 0.00075127 0.00000000 0.00000000 0.00000000
|
||
6 -0.00075127 0.00024948 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00783788 0.00000000 0.00000000
|
||
8 -0.00076700 -0.00230970 0.00000000 0.00000000 0.00000000
|
||
9 0.00230970 -0.00076700 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.02422836 0.00000000 0.00000000
|
||
11 0.00011776 0.00035460 0.00000000 0.00000000 0.00000000
|
||
12 -0.00035460 0.00011776 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00383982 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00089441 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000021 0.00000062 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00089441 0.00000000 0.00000000
|
||
18 -0.00000062 0.00000021 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.00082448 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00430597 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000012 0.00000037 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00430597 0.00000000 0.00000000
|
||
24 -0.00000037 0.00000012 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00436066 0.00000000 0.00000000
|
||
26 0.00034204 0.00103000 0.00000000 -0.20996647 0.76217671
|
||
27 -0.00046063 0.00015297 0.00000000 1.02256817 0.28169980
|
||
28 0.00000000 0.00000000 0.00531373 0.00000000 -0.00000000
|
||
29 0.00015297 0.00046063 0.00000000 0.28169981 -1.02256817
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
31 0.00014793 0.00044548 0.00000000 -0.00000022 0.00000081
|
||
32 -0.00103000 0.00034204 0.00000000 -0.76217671 -0.20996648
|
||
33 0.00000000 0.00000000 0.00531373 0.00000000 0.00000000
|
||
34 -0.00044548 0.00014793 0.00000000 -0.00000081 -0.00000021
|
||
35 0.00000000 0.00000000 0.00992991 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00370545 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.00282953 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00275002 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.00384311 0.00000000 0.00000000
|
||
40 -0.00000208 -0.00000627 0.00000000 0.00000000 -0.00000000
|
||
41 0.00000627 -0.00000208 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00435966 0.00000000 0.00000000
|
||
43 0.00000619 0.00001865 0.00000000 -0.00000000 0.00000000
|
||
44 -0.00001865 0.00000619 0.00000000 -0.00000000 -0.00000000
|
||
45 0.00000000 0.00000000 -0.01383467 0.00000000 0.00000000
|
||
46 -0.00000098 -0.00000294 0.00000000 0.00000000 -0.00000000
|
||
47 0.00000294 -0.00000098 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00258427 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00019110 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000086 -0.00000258 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00019110 0.00000000 0.00000000
|
||
53 0.00000258 -0.00000086 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.00002752 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.00063602 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000113 0.00000342 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00063602 0.00000000 0.00000000
|
||
59 -0.00000342 0.00000113 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.00081993 0.00000000 0.00000000
|
||
61 0.19299006 0.58115808 0.00000000 0.00000004 -0.00000015
|
||
62 -0.25990118 0.08630758 0.00000000 -0.00000020 -0.00000005
|
||
63 0.00000000 0.00000001 -0.66812652 0.00000000 0.00000000
|
||
64 0.08630757 0.25990118 0.00000000 -0.00000005 0.00000020
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.34523698 -1.03962486 0.00000000 0.00000000 -0.00000000
|
||
67 -0.58115808 0.19299005 0.00000000 0.00000015 0.00000004
|
||
68 -0.00000000 -0.00000001 -0.66812652 0.00000000 0.00000000
|
||
69 1.03962486 -0.34523698 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.00603169 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00367937
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.00281530
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00274784
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381272
|
||
5 0.00000153 -0.00000595 0.00000000 0.00000000 0.00000000
|
||
6 0.00000595 0.00000153 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00432345
|
||
8 -0.00000451 0.00001751 0.00000000 0.00000000 0.00000000
|
||
9 -0.00001751 -0.00000451 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.01372953
|
||
11 0.00000063 -0.00000243 0.00000000 0.00000000 0.00000000
|
||
12 0.00000243 0.00000063 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255236
|
||
14 0.00000000 0.00000000 0.00000208 -0.00000000 0.00019059
|
||
15 0.00000000 0.00000000 0.00000000 0.00000240 0.00000000
|
||
16 -0.00000078 0.00000304 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00000208 0.00000000 0.00019059
|
||
18 -0.00000304 -0.00000078 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002056
|
||
20 0.00000000 0.00000000 -0.00000261 0.00000000 -0.00063900
|
||
21 0.00000000 0.00000000 -0.00000000 -0.00000302 0.00000000
|
||
22 0.00000089 -0.00000346 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00000261 -0.00000000 -0.00063900
|
||
24 0.00000346 0.00000089 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082265
|
||
26 -0.15264999 0.59303357 -0.00000004 0.00000001 0.00000000
|
||
27 -0.26521163 -0.06826688 -0.00000001 -0.00000005 0.00000000
|
||
28 0.00000006 -0.00000005 -0.86602520 0.00058770 0.66814222
|
||
29 -0.06826687 0.26521163 -0.00000002 0.00000001 0.00000000
|
||
30 0.00000016 0.00000006 -0.00067861 -0.99999977 0.00000000
|
||
31 0.27307284 -1.06086716 0.00000007 -0.00000002 0.00000000
|
||
32 -0.59303357 -0.15264999 -0.00000003 -0.00000011 0.00000000
|
||
33 -0.00000006 0.00000005 0.86602520 -0.00058770 0.66814222
|
||
34 1.06086716 0.27307284 0.00000005 0.00000019 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -1.00599686
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02770914
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01867276
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.01052727
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01892625
|
||
40 -0.00018602 0.00072269 0.00000000 0.00000000 0.00000000
|
||
41 -0.00072269 -0.00018602 0.00000000 -0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00747233
|
||
43 0.00056962 -0.00221293 0.00000000 0.00000000 0.00000000
|
||
44 0.00221293 0.00056962 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02301664
|
||
46 -0.00008877 0.00034487 0.00000000 0.00000000 0.00000000
|
||
47 -0.00034487 -0.00008877 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00370206
|
||
49 0.00000000 0.00000000 0.00000003 0.00000000 -0.00089237
|
||
50 0.00000000 0.00000000 0.00000000 0.00000003 0.00000000
|
||
51 0.00000009 -0.00000037 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00000003 0.00000000 -0.00089237
|
||
53 0.00000037 0.00000009 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00081990
|
||
55 0.00000000 0.00000000 0.00000005 0.00000000 0.00414051
|
||
56 0.00000000 0.00000000 0.00000000 0.00000006 0.00000000
|
||
57 0.00000012 -0.00000047 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00000005 0.00000000 0.00414051
|
||
59 0.00000047 0.00000012 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00419215
|
||
61 -0.00024934 0.00096868 0.00000000 0.00000000 0.00000000
|
||
62 -0.00043321 -0.00011151 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.00000204 0.00000000 -0.00400418
|
||
64 -0.00011151 0.00043321 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 -0.00000000 -0.00000236 0.00000000
|
||
66 -0.00011549 0.00044867 0.00000000 0.00000000 0.00000000
|
||
67 -0.00096868 -0.00024934 0.00000000 -0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.00000204 -0.00000000 -0.00400418
|
||
69 -0.00044867 -0.00011549 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01090686
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.22547517
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10637260
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.05163569
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.09982144
|
||
5 0.00000000 0.00000000 -0.00055548 -0.00127708 0.00000000
|
||
6 0.00000000 0.00000000 -0.00127708 0.00055548 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.01600786
|
||
8 0.00000000 0.00000000 0.00122369 0.00281331 0.00000000
|
||
9 0.00000000 0.00000000 0.00281331 -0.00122369 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.03628904
|
||
11 0.00000000 0.00000000 -0.00030869 -0.00070969 0.00000000
|
||
12 0.00000000 0.00000000 -0.00070969 0.00030869 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00925796
|
||
14 -0.00000074 0.00001515 0.00000000 0.00000000 0.01044377
|
||
15 0.00001749 0.00000085 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00019226 -0.00044202 0.00000000
|
||
17 0.00000074 -0.00001515 0.00000000 0.00000000 0.01044377
|
||
18 0.00000000 0.00000000 -0.00044202 0.00019226 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01074603
|
||
20 0.00000035 -0.00000717 0.00000000 0.00000000 -0.00733402
|
||
21 -0.00000828 -0.00000040 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00009109 0.00020943 0.00000000
|
||
23 -0.00000035 0.00000717 0.00000000 0.00000000 -0.00733402
|
||
24 0.00000000 0.00000000 0.00020943 -0.00009109 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00266150
|
||
26 0.00000000 0.00000000 -0.00040461 -0.00093022 0.00000000
|
||
27 0.00000000 0.00000000 -0.00041601 0.00018095 0.00000000
|
||
28 -0.00000000 0.00000003 0.00000000 0.00000000 -0.00543555
|
||
29 0.00000000 0.00000000 -0.00018095 -0.00041601 0.00000000
|
||
30 0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00018117 -0.00041652 0.00000000
|
||
32 0.00000000 0.00000000 -0.00093022 0.00040461 0.00000000
|
||
33 0.00000000 -0.00000003 0.00000000 0.00000000 -0.00543555
|
||
34 0.00000000 0.00000000 -0.00041652 0.00018117 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01227212
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02994923
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01476531
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00381542
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01681039
|
||
40 0.00000000 0.00000000 -0.00000032 -0.00000072 0.00000000
|
||
41 0.00000000 0.00000000 -0.00000072 0.00000032 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00808220
|
||
43 0.00000000 0.00000000 0.00000412 0.00000948 0.00000000
|
||
44 0.00000000 0.00000000 0.00000948 -0.00000412 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02093002
|
||
46 0.00000000 0.00000000 0.00000083 0.00000192 0.00000000
|
||
47 0.00000000 0.00000000 0.00000192 -0.00000083 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00588104
|
||
49 -0.05142652 1.05859962 -0.00000000 0.00000000 0.61149609
|
||
50 1.22236555 0.05938223 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00000000 0.48813537 1.12224204 0.00000000
|
||
52 0.05142652 -1.05859962 0.00000000 -0.00000000 0.61149609
|
||
53 -0.00000000 0.00000000 1.12224204 -0.48813537 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22422801
|
||
55 0.02505610 -0.51577235 0.00000000 -0.00000000 -0.29764577
|
||
56 -0.59556261 -0.02893229 -0.00000000 -0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.23783004 -0.54678044 0.00000000
|
||
58 -0.02505610 0.51577235 -0.00000000 0.00000000 -0.29764577
|
||
59 0.00000000 -0.00000000 -0.54678044 0.23783004 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59754127
|
||
61 0.00000000 0.00000000 -0.00000276 -0.00000635 0.00000000
|
||
62 0.00000000 0.00000000 -0.00000284 0.00000124 0.00000000
|
||
63 0.00000007 -0.00000137 0.00000000 0.00000000 -0.00325035
|
||
64 0.00000000 0.00000000 -0.00000124 -0.00000284 0.00000000
|
||
65 -0.00000158 -0.00000008 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00000232 -0.00000534 0.00000000
|
||
67 0.00000000 0.00000000 -0.00000635 0.00000276 0.00000000
|
||
68 -0.00000007 0.00000137 0.00000000 0.00000000 -0.00325035
|
||
69 0.00000000 0.00000000 -0.00000534 0.00000232 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00767738
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03475497
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01705813
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00491228
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01888241
|
||
5 0.00000000 0.00000000 -0.00000071 -0.00000134 0.00000000
|
||
6 0.00000000 0.00000000 -0.00000134 0.00000071 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00834270
|
||
8 0.00000000 0.00000000 0.00000647 0.00001220 0.00000000
|
||
9 0.00000000 0.00000000 0.00001220 -0.00000647 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.02150342
|
||
11 0.00000000 0.00000000 0.00000069 0.00000130 0.00000000
|
||
12 0.00000000 0.00000000 0.00000130 -0.00000069 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00599143
|
||
14 -0.20300034 1.03987110 0.00000000 -0.00000000 0.61120231
|
||
15 1.20073972 0.23440460 -0.00000000 -0.00000000 0.00000000
|
||
16 -0.00000000 -0.00000000 -0.57287770 -1.08098658 0.00000000
|
||
17 0.20300034 -1.03987110 -0.00000000 0.00000000 0.61120231
|
||
18 0.00000000 0.00000000 -1.08098658 0.57287770 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22390654
|
||
20 0.09845464 -0.50433480 -0.00000000 0.00000000 -0.29608145
|
||
21 -0.58235567 -0.11368563 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.27784416 0.52427562 0.00000000
|
||
23 -0.09845464 0.50433480 0.00000000 -0.00000000 -0.29608145
|
||
24 0.00000000 -0.00000000 0.52427562 -0.27784416 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59471561
|
||
26 0.00000000 0.00000000 -0.00000396 -0.00000747 0.00000000
|
||
27 0.00000000 0.00000000 -0.00000334 0.00000177 0.00000000
|
||
28 -0.00000029 0.00000148 0.00000000 0.00000000 0.00334647
|
||
29 0.00000000 0.00000000 -0.00000177 -0.00000334 0.00000000
|
||
30 0.00000171 0.00000033 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00000328 -0.00000619 0.00000000
|
||
32 0.00000000 0.00000000 -0.00000747 0.00000396 0.00000000
|
||
33 0.00000029 -0.00000148 0.00000000 0.00000000 0.00334647
|
||
34 0.00000000 0.00000000 -0.00000619 0.00000328 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00788268
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23678363
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10919871
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05980953
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.10265017
|
||
40 0.00000000 0.00000000 -0.00061694 -0.00116413 0.00000000
|
||
41 0.00000000 0.00000000 -0.00116413 0.00061694 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.01536623
|
||
43 0.00000000 0.00000000 0.00127618 0.00240808 0.00000000
|
||
44 0.00000000 0.00000000 0.00240808 -0.00127618 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.03297731
|
||
46 0.00000000 0.00000000 -0.00034727 -0.00065528 0.00000000
|
||
47 0.00000000 0.00000000 -0.00065528 0.00034727 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00902725
|
||
49 0.00000292 -0.00001498 0.00000000 0.00000000 -0.00402169
|
||
50 -0.00001730 -0.00000338 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00022715 -0.00042862 0.00000000
|
||
52 -0.00000292 0.00001498 0.00000000 0.00000000 -0.00402169
|
||
53 0.00000000 0.00000000 -0.00042862 0.00022715 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01726180
|
||
55 -0.00000146 0.00000750 0.00000000 0.00000000 0.00054487
|
||
56 0.00000866 0.00000169 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00011336 0.00021390 0.00000000
|
||
58 0.00000146 -0.00000750 0.00000000 0.00000000 0.00054487
|
||
59 0.00000000 0.00000000 0.00021390 -0.00011336 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01012151
|
||
61 0.00000000 0.00000000 -0.00039106 -0.00073791 0.00000000
|
||
62 0.00000000 0.00000000 -0.00033000 0.00017489 0.00000000
|
||
63 0.00000001 -0.00000005 0.00000000 0.00000000 0.00462289
|
||
64 0.00000000 0.00000000 -0.00017489 -0.00033000 0.00000000
|
||
65 -0.00000006 -0.00000001 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00017530 -0.00033077 0.00000000
|
||
67 0.00000000 0.00000000 -0.00073791 0.00039106 0.00000000
|
||
68 -0.00000001 0.00000005 0.00000000 0.00000000 0.00462289
|
||
69 0.00000000 0.00000000 -0.00033077 0.00017530 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01046169
|
||
61 62 63 64 65
|
||
1 0.39248413 7.40765761 -0.00000000 -0.00000000 -12.68339339
|
||
2 -0.10187361 -1.70224788 0.00000000 0.00000000 2.84419114
|
||
3 -0.23567107 -4.81802206 0.00000000 0.00000000 8.41311541
|
||
4 -0.13595315 -1.99857392 0.00000000 0.00000000 3.33479495
|
||
5 0.00000000 0.00000000 -0.06877795 0.02532289 0.00000000
|
||
6 0.00000000 0.00000000 0.02532289 0.06877795 0.00000000
|
||
7 0.07009155 0.39130559 0.00000000 0.00000000 0.44573337
|
||
8 0.00000000 0.00000000 0.47803852 -0.17600579 0.00000000
|
||
9 0.00000000 0.00000000 -0.17600579 -0.47803852 0.00000000
|
||
10 -0.61300051 -2.76024146 -0.00000000 -0.00000000 -3.08863509
|
||
11 0.00000000 0.00000000 -0.03325215 0.01224288 0.00000000
|
||
12 0.00000000 0.00000000 0.01224288 0.03325215 0.00000000
|
||
13 0.01497484 0.18788010 0.00000000 0.00000000 0.21457149
|
||
14 -0.01787968 -0.29192816 0.00000000 0.00000000 0.50585180
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00050764 0.00018691 0.00000000
|
||
17 -0.01787968 -0.29192816 0.00000000 0.00000000 0.50585180
|
||
18 0.00000000 0.00000000 0.00018691 0.00050764 0.00000000
|
||
19 0.00084521 -0.28705020 0.00000000 0.00000000 0.51040916
|
||
20 0.02940273 0.47078071 0.00000000 0.00000000 -0.82888099
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00040141 -0.00014779 0.00000000
|
||
23 0.02940273 0.47078071 0.00000000 0.00000000 -0.82888099
|
||
24 0.00000000 0.00000000 -0.00014779 -0.00040141 0.00000000
|
||
25 0.01244739 0.46700175 0.00000000 0.00000000 -0.83261322
|
||
26 0.00000000 0.00000000 -0.27068344 0.09966112 0.00000000
|
||
27 0.00000000 0.00000000 0.04456981 0.12105331 0.00000000
|
||
28 0.16452112 0.70122651 0.00000000 0.00000000 0.78190735
|
||
29 0.00000000 0.00000000 -0.12105331 0.04456981 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.12099264 0.04454747 0.00000000
|
||
32 0.00000000 0.00000000 0.09966112 0.27068344 0.00000000
|
||
33 0.16452112 0.70122651 0.00000000 0.00000000 0.78190735
|
||
34 0.00000000 0.00000000 0.04454747 0.12099264 0.00000000
|
||
35 0.36492037 1.56742922 0.00000000 0.00000000 1.74780932
|
||
36 14.82400188 -0.01957974 0.00000000 0.00000000 0.07921792
|
||
37 -3.35001568 0.00096514 0.00000000 0.00000000 -0.01028342
|
||
38 -9.80769335 0.02952654 0.00000000 0.00000000 -0.05729753
|
||
39 -3.91889448 -0.01401142 0.00000000 0.00000000 -0.00202689
|
||
40 0.00000000 0.00000000 -1.28850027 0.47440426 0.00000000
|
||
41 0.00000000 0.00000000 0.47440426 1.28850027 0.00000000
|
||
42 0.05736780 -1.07389935 0.00000000 0.00000000 -0.54892519
|
||
43 0.00000000 0.00000000 8.51018558 -3.13330806 -0.00000000
|
||
44 0.00000000 0.00000000 -3.13330806 -8.51018558 0.00000000
|
||
45 -0.40625986 7.19952357 0.00000000 0.00000000 3.54977459
|
||
46 0.00000000 0.00000000 -0.63002098 0.23196319 0.00000000
|
||
47 0.00000000 0.00000000 0.23196319 0.63002098 0.00000000
|
||
48 0.02657028 -0.51526865 0.00000000 0.00000000 -0.28412515
|
||
49 -0.58794504 -0.00240400 0.00000000 0.00000000 -0.00218667
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00002559 -0.00000942 0.00000000
|
||
52 -0.58794504 -0.00240400 0.00000000 0.00000000 -0.00218667
|
||
53 0.00000000 0.00000000 -0.00000942 -0.00002559 0.00000000
|
||
54 -0.58920230 0.00672718 0.00000000 0.00000000 -0.01618245
|
||
55 0.97145842 0.00005900 0.00000000 0.00000000 -0.00001404
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00002050 0.00000755 0.00000000
|
||
58 0.97145842 0.00005900 0.00000000 0.00000000 -0.00001404
|
||
59 0.00000000 0.00000000 0.00000755 0.00002050 0.00000000
|
||
60 0.97255220 -0.00818170 0.00000000 0.00000000 0.01322680
|
||
61 0.00000000 0.00000000 -4.77122399 1.75668491 0.00000000
|
||
62 0.00000000 0.00000000 0.78561337 2.13375623 -0.00000000
|
||
63 0.10350122 -1.81225769 0.00000000 0.00000000 -0.88351366
|
||
64 0.00000000 0.00000000 -2.13375623 0.78561337 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -2.13375316 0.78561224 0.00000000
|
||
67 0.00000000 0.00000000 1.75668491 4.77122399 -0.00000000
|
||
68 0.10350122 -1.81225769 0.00000000 0.00000000 -0.88351366
|
||
69 0.00000000 0.00000000 0.78561224 2.13375316 -0.00000000
|
||
70 0.23125203 -4.05090878 0.00000000 -0.00000000 -1.97797127
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.32457128 51.21818771 57.00481850
|
||
2 0.00000000 0.00000000 -0.47102360 -24.83306836 -27.61172136
|
||
3 0.00000000 0.00000000 -1.63301686 -30.16136953 -33.66596334
|
||
4 0.00000000 0.00000000 -0.56213551 -14.44832724 -15.95943231
|
||
5 0.26880594 1.32887030 0.00000000 0.00000000 0.00000000
|
||
6 1.32887030 -0.26880594 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.24663689 -0.05045867 0.08922876
|
||
8 -1.78786744 -8.83850970 0.00000000 0.00000000 0.00000000
|
||
9 -8.83850970 1.78786744 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.09210779 0.18592374 -0.33158700
|
||
11 0.13223426 0.65371389 0.00000000 0.00000000 0.00000000
|
||
12 0.65371389 -0.13223426 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.62341378 -0.05530375 0.08087897
|
||
14 0.00000000 0.00000000 -0.10074999 3.31724461 3.69498402
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000696 -0.00003438 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.10074999 3.31724461 3.69498402
|
||
18 -0.00003438 0.00000696 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.11019017 3.32567504 3.68516985
|
||
20 0.00000000 0.00000000 0.16428487 3.09848333 3.44734021
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000553 0.00002731 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.16428487 3.09848333 3.44734021
|
||
24 0.00002731 -0.00000553 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.17243764 3.08333045 3.46463224
|
||
26 1.00291498 4.95801511 0.00000000 0.00000000 0.00000000
|
||
27 2.21729176 -0.44851721 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.01822925 -0.03444317 0.06414853
|
||
29 0.44851721 2.21729176 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.44851807 2.21729597 0.00000000 0.00000000 0.00000000
|
||
32 4.95801511 -1.00291498 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.01822925 -0.03444317 0.06414853
|
||
34 2.21729597 -0.44851807 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.51425049 -0.07949542 0.14624745
|
||
36 0.00000000 0.00000000 -1.40975647 56.84297710 -51.39400498
|
||
37 0.00000000 0.00000000 0.25384696 -27.55812564 24.89209992
|
||
38 0.00000000 0.00000000 1.06135990 -33.48450561 30.36201741
|
||
39 0.00000000 0.00000000 0.30216470 -16.02233663 14.37718771
|
||
40 -0.01742795 -0.08615692 0.00000000 0.00000000 0.00000000
|
||
41 -0.08615692 0.01742795 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.70957118 0.04093184 0.09396103
|
||
43 0.11088117 0.54815266 0.00000000 0.00000000 0.00000000
|
||
44 0.54815266 -0.11088117 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -4.40594943 -0.15052214 -0.34898528
|
||
46 -0.00864901 -0.04275729 0.00000000 0.00000000 0.00000000
|
||
47 -0.04275729 0.00864901 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.36064849 0.04661951 0.08616201
|
||
49 0.00000000 0.00000000 0.06442895 3.68207157 -3.33177041
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00010218 -0.00050513 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.06442895 3.68207157 -3.33177041
|
||
53 -0.00050513 0.00010218 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.07673184 3.68942996 -3.32114809
|
||
55 0.00000000 0.00000000 -0.10954142 3.43900075 -3.10824647
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00008237 0.00040722 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.10954142 3.43900075 -3.10824647
|
||
59 0.00040722 -0.00008237 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.12014991 3.42572852 -3.12700711
|
||
61 -0.06163933 -0.30472046 0.00000000 0.00000000 0.00000000
|
||
62 -0.13627513 0.02756594 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.08803607 0.02760195 0.06735433
|
||
64 -0.02756594 -0.13627513 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.02757868 -0.13633807 0.00000000 0.00000000 0.00000000
|
||
67 -0.30472046 0.06163933 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.08803607 0.02760195 0.06735433
|
||
69 -0.13633807 0.02757868 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.43467617 0.06389135 0.15365525
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01079736 -0.04104043 0.05900065 0.06262774 0.00000000
|
||
2 -0.00496157 0.00678644 0.23301851 0.05984044 0.00000000
|
||
3 -0.00759519 -0.10651317 -2.52102073 -0.55511180 0.00000000
|
||
4 -0.00270841 0.07138197 1.96150635 0.44081568 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.11087287
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.72201887
|
||
7 -0.00001799 0.02036727 -0.00176191 -0.18320582 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.40022758
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 2.60633517
|
||
10 0.00006614 -0.07275996 0.00630979 0.66083592 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.22704808
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.47856729
|
||
13 -0.00001041 0.04017860 -0.00374409 -0.36398109 0.00000000
|
||
14 0.00072032 0.00126040 0.02319341 0.00425494 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000092
|
||
17 0.00072032 0.00126040 0.02319341 0.00425494 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000597
|
||
19 0.00072026 0.00101965 0.02318683 0.00532923 0.00000000
|
||
20 0.00094158 0.01089059 0.26665970 0.06106314 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000367
|
||
23 0.00094158 0.01089059 0.26665970 0.06106314 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002391
|
||
25 0.00094299 0.01250566 0.26663719 0.05504638 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.16135451
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.46991505
|
||
28 -0.00001247 0.01323428 -0.00114658 -0.11928818 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.07215993
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.07216018
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -1.05076199
|
||
33 -0.00001247 0.01323428 -0.00114658 -0.11928818 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.46991666
|
||
35 -0.00002767 0.02963285 -0.00255885 -0.26691006 0.00000000
|
||
36 0.00381191 0.72227296 -0.12123568 0.03242189 0.00000000
|
||
37 -0.00014423 0.02077129 0.01849362 -0.35202978 0.00000000
|
||
38 -0.00286997 -0.77924916 -0.11389468 2.89652622 0.00000000
|
||
39 0.00074010 0.87066058 -0.02371360 -1.77085422 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00675891
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.04401489
|
||
42 0.00014071 -0.00084572 -0.07246532 0.00052361 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.02461185
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.16027563
|
||
45 -0.00067137 0.00306216 0.26333983 -0.00197503 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.01174906
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.07651143
|
||
48 0.00013679 -0.00160643 -0.13184629 -0.00877549 0.00000000
|
||
49 0.00002580 0.00889261 0.00142132 -0.02461077 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00001913
|
||
52 0.00002580 0.00889261 0.00142132 -0.02461077 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012455
|
||
54 0.00007030 0.00887453 0.00066327 -0.02458200 0.00000000
|
||
55 0.00034054 0.07896300 0.01239346 -0.31605129 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007773
|
||
58 0.00034054 0.07896300 0.01239346 -0.31605129 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00050616
|
||
60 0.00022014 0.07905781 0.01655536 -0.31584314 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00993304
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02892812
|
||
63 0.00009943 -0.00054664 -0.04732436 0.00059362 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00444219
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00444669
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.06468525
|
||
68 0.00009943 -0.00054664 -0.04732436 0.00059362 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02895744
|
||
70 0.00023243 -0.00122558 -0.10590990 0.00136334 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
|
||
2 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
|
||
3 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
|
||
4 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
|
||
5 0.72201887 0.00000000 -0.02735317 -0.00657226 0.00000000
|
||
6 0.11087287 0.00000000 -0.00657226 0.02735317 0.00000000
|
||
7 0.00000000 -0.65534064 0.00000000 0.00000000 0.24103555
|
||
8 -2.60633517 0.00000000 0.09841307 0.02364612 0.00000000
|
||
9 -0.40022758 0.00000000 0.02364612 -0.09841307 0.00000000
|
||
10 0.00000000 2.36668870 0.00000000 0.00000000 -0.86626331
|
||
11 1.47856729 0.00000000 -0.06699702 -0.01609765 0.00000000
|
||
12 0.22704808 0.00000000 -0.01609765 0.06699702 0.00000000
|
||
13 0.00000000 -1.31586319 0.00000000 0.00000000 0.60691314
|
||
14 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000597 0.00000000 -0.00013447 -0.00003231 0.00000000
|
||
17 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
18 -0.00000092 0.00000000 -0.00003231 0.00013447 0.00000000
|
||
19 0.00000000 0.00083831 0.00000000 0.00000000 0.00249789
|
||
20 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00002391 0.00000000 0.00057052 0.00013708 0.00000000
|
||
23 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
||
24 0.00000367 0.00000000 0.00013708 -0.00057052 0.00000000
|
||
25 0.00000000 0.00276427 0.00000000 0.00000000 0.00712090
|
||
26 1.05076199 0.00000000 -0.03926968 -0.00943549 0.00000000
|
||
27 0.07215993 0.00000000 -0.00421968 0.01756193 0.00000000
|
||
28 0.00000000 -0.42712123 0.00000000 0.00000000 0.15465318
|
||
29 0.46991505 0.00000000 -0.01756193 -0.00421968 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.46991666 0.00000000 -0.01753014 -0.00421204 0.00000000
|
||
32 0.16135451 0.00000000 -0.00943549 0.03926968 0.00000000
|
||
33 0.00000000 -0.42712123 0.00000000 0.00000000 0.15465318
|
||
34 0.07216018 0.00000000 -0.00421204 0.01753014 0.00000000
|
||
35 0.00000000 -0.95513950 0.00000000 0.00000000 0.34533831
|
||
36 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
|
||
37 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
|
||
38 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
|
||
39 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
|
||
40 0.04401489 0.00000000 0.77248637 0.18560851 0.00000000
|
||
41 0.00675891 0.00000000 0.18560851 -0.77248637 0.00000000
|
||
42 0.00000000 0.39687034 0.00000000 0.00000000 0.67426248
|
||
43 -0.16027563 0.00000000 -2.81362137 -0.67604050 0.00000000
|
||
44 -0.02461185 0.00000000 -0.67604050 2.81362137 0.00000000
|
||
45 0.00000000 -1.44546775 0.00000000 0.00000000 -2.45579150
|
||
46 0.07651143 0.00000000 1.50576510 0.36179644 0.00000000
|
||
47 0.01174906 0.00000000 0.36179644 -1.50576510 0.00000000
|
||
48 0.00000000 0.69825487 0.00000000 0.00000000 1.37310042
|
||
49 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00012455 0.00000000 -0.00000566 -0.00000136 0.00000000
|
||
52 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
53 0.00001913 0.00000000 -0.00000136 0.00000566 0.00000000
|
||
54 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
|
||
55 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00050616 0.00000000 0.00002437 0.00000586 0.00000000
|
||
58 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
59 -0.00007773 0.00000000 0.00000586 -0.00002437 0.00000000
|
||
60 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
|
||
61 0.06468525 0.00000000 1.12683345 0.27074896 0.00000000
|
||
62 0.00444219 0.00000000 0.12108261 -0.50393524 0.00000000
|
||
63 0.00000000 0.26049651 0.00000000 0.00000000 0.43868555
|
||
64 0.02892812 0.00000000 0.50393524 0.12108261 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02895744 0.00000000 0.50393421 0.12108237 0.00000000
|
||
67 0.00993304 0.00000000 0.27074896 -1.12683345 0.00000000
|
||
68 0.00000000 0.26049651 0.00000000 0.00000000 0.43868555
|
||
69 0.00444669 0.00000000 0.12108237 -0.50393421 0.00000000
|
||
70 0.00000000 0.58282373 0.00000000 0.00000000 0.98066396
|
||
11 12 13 14 15
|
||
1 2.90020113 -0.08166879 0.04338324 0.00000000 0.00000000
|
||
2 1.31886820 -0.01418533 0.01490696 0.00000000 0.00000000
|
||
3 -6.81450065 0.09004996 -0.11940934 0.00000000 0.00000000
|
||
4 0.75543952 0.10706252 0.03182650 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.26906919 2.23162133
|
||
6 0.00000000 0.00000000 0.00000000 2.23162133 -0.26906919
|
||
7 -0.01965931 -0.00770774 -1.96699599 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.02171496 -8.47395755
|
||
9 0.00000000 0.00000000 0.00000000 -8.47395755 1.02171496
|
||
10 0.07411932 0.03568441 7.46119321 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.19502870 1.61754011
|
||
12 0.00000000 0.00000000 0.00000000 1.61754011 -0.19502870
|
||
13 0.01125444 0.07907228 -1.41229026 0.00000000 0.00000000
|
||
14 0.06025706 -0.00368821 0.00109316 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00000671 -0.00005568
|
||
17 0.06025706 -0.00368821 0.00109316 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00005568 0.00000671
|
||
19 0.06126307 0.00125778 0.00227043 0.00000000 0.00000000
|
||
20 0.97523161 -0.00964301 0.01813771 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00004368 0.00036226
|
||
23 0.97523161 -0.00964301 0.01813771 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00036226 -0.00004368
|
||
25 0.96989803 -0.03817217 0.01148015 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.39763262 3.29790803
|
||
27 0.00000000 0.00000000 0.00000000 1.47486931 -0.17782672
|
||
28 -0.01358706 -0.00591444 -1.30101960 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.17782672 1.47486931
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.17782720 1.47487330
|
||
32 0.00000000 0.00000000 0.00000000 3.29790803 -0.39763262
|
||
33 -0.01358706 -0.00591444 -1.30101960 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.47487330 -0.17782720
|
||
35 -0.03054399 -0.01387419 -2.90930332 0.00000000 0.00000000
|
||
36 -0.07825144 -2.99391220 0.11575906 0.00000000 0.00000000
|
||
37 -0.05737381 -1.29160744 0.08722093 0.00000000 0.00000000
|
||
38 0.28603156 6.71412574 -0.41247796 0.00000000 0.00000000
|
||
39 -0.15756950 -0.60900320 0.14698618 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.01987758 0.16486180
|
||
41 0.00000000 0.00000000 0.00000000 0.16486180 -0.01987758
|
||
42 0.02751178 -0.01700832 1.12151114 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.07480953 -0.62045949
|
||
44 0.00000000 0.00000000 0.00000000 -0.62045949 0.07480953
|
||
45 -0.09724051 0.06309920 -4.21839207 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.01312840 0.10888508
|
||
47 0.00000000 0.00000000 0.00000000 0.10888508 -0.01312840
|
||
48 0.12632493 0.00513932 0.72988407 0.00000000 0.00000000
|
||
49 0.00008797 -0.06287077 0.00020854 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00008100 0.00067180
|
||
52 0.00008797 -0.06287077 0.00020854 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00067180 -0.00008100
|
||
54 -0.00423605 -0.06354702 0.00714265 0.00000000 0.00000000
|
||
55 -0.04294300 -1.00476805 0.06423941 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00049594 -0.00411329
|
||
58 -0.04294300 -1.00476805 0.06423941 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00411329 0.00049594
|
||
60 -0.01922928 -1.00127527 0.02215468 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.02944768 0.24423487
|
||
62 0.00000000 0.00000000 0.00000000 0.10922516 -0.01316940
|
||
63 0.01725214 -0.01168571 0.74333748 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.01316940 0.10922516
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.01317587 0.10927874
|
||
67 0.00000000 0.00000000 0.00000000 0.24423487 -0.02944768
|
||
68 0.01725214 -0.01168571 0.74333748 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.10927874 -0.01317587
|
||
70 0.03798205 -0.02623684 1.66274667 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.09045218 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.11592739 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.43318765 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.19945245 0.00000000 0.00000000
|
||
5 0.14922603 -0.06189613 0.00000000 0.00000000 0.00000000
|
||
6 -0.06189613 -0.14922603 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.09209067 0.00000000 0.00000000
|
||
8 -0.56912039 0.23606034 0.00000000 0.00000000 0.00000000
|
||
9 0.23606034 0.56912039 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -4.17374332 0.00000000 0.00000000
|
||
11 0.11381827 -0.04720966 0.00000000 0.00000000 0.00000000
|
||
12 -0.04720966 -0.11381827 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.86352234 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00722548 -0.12726133 -0.00005347
|
||
15 0.00000000 0.00000000 0.00000000 0.00006174 -0.14694872
|
||
16 0.00097932 -0.00040620 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00722548 0.12726133 0.00005347
|
||
18 -0.00040620 -0.00097932 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.01655600 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.09757235 0.93425061 0.00039250
|
||
21 0.00000000 0.00000000 0.00000000 -0.00045322 1.07877968
|
||
22 -0.00648481 0.00268978 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.09757235 -0.93425061 -0.00039250
|
||
24 0.00268978 0.00648481 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.06489533 0.00000000 0.00000000
|
||
26 0.21974314 -0.09114529 0.00000000 0.00000000 0.00000000
|
||
27 -0.04076141 -0.09827212 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.71809050 -0.00000156 -0.00000000
|
||
29 0.09827212 -0.04076141 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000180
|
||
31 0.09821895 -0.04073936 0.00000000 0.00000000 0.00000000
|
||
32 -0.09114529 -0.21974314 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.71809050 0.00000156 0.00000000
|
||
34 -0.04073936 -0.09821895 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.60474868 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.06853967 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.09320403 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.33606073 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.15272718 0.00000000 0.00000000
|
||
40 -2.10621628 0.87361857 0.00000000 0.00000000 0.00000000
|
||
41 0.87361857 2.10621628 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.98255493 0.00000000 0.00000000
|
||
43 7.95697357 -3.30040173 0.00000000 0.00000000 0.00000000
|
||
44 -3.30040173 -7.95697357 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.50654208 0.00000000 0.00000000
|
||
46 -1.47198586 0.61055182 0.00000000 0.00000000 0.00000000
|
||
47 0.61055182 1.47198586 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.43954069 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00440456 -0.00000644 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000744
|
||
51 0.00005536 -0.00002296 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00440456 0.00000644 0.00000000
|
||
53 -0.00002296 -0.00005536 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.00999422 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.06705055 0.00004510 0.00000002
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000002 0.00005208
|
||
57 -0.00034380 0.00014260 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.06705055 -0.00004510 -0.00000002
|
||
59 0.00014260 0.00034380 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.02765858 0.00000000 0.00000000
|
||
61 -3.10938897 1.28971557 0.00000000 0.00000000 0.00000000
|
||
62 0.57677834 1.39056102 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.30638873 -0.00000006 0.00000000
|
||
64 -1.39056102 0.57677834 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000007
|
||
66 -1.39055745 0.57677686 0.00000000 0.00000000 0.00000000
|
||
67 1.28971557 3.10938897 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.30638873 0.00000006 0.00000000
|
||
69 0.57677686 1.39055745 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.92046832 0.00000000 0.00000000
|
||
21 22 23 24 25
|
||
1 0.00000000 0.00000000 0.00750802 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.02233948 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.06531157 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.04010424 0.00000000 0.00000000
|
||
5 -0.00023951 -0.00013576 0.00000000 0.00000000 0.00000000
|
||
6 -0.00013576 0.00023951 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.09780049 0.00000000 0.00000000
|
||
8 0.00092474 0.00052416 0.00000000 0.00000000 0.00000000
|
||
9 0.00052416 -0.00092474 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -0.37648844 0.00000000 0.00000000
|
||
11 -0.00021238 -0.00012038 0.00000000 0.00000000 0.00000000
|
||
12 -0.00012038 0.00021238 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.08655426 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.07261795 0.00000599 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000692
|
||
16 0.12783725 0.07245968 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.07261795 -0.00000599 0.00000000
|
||
18 0.07245968 -0.12783725 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.14608006 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.53127575 -0.00004498 0.00000003
|
||
21 0.00000000 0.00000000 0.00000000 0.00000004 0.00005194
|
||
22 -0.93848321 -0.53194351 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.00000000 -0.53127575 0.00004498 -0.00000003
|
||
24 -0.53194351 0.93848321 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 1.07726887 0.00000000 0.00000000
|
||
26 -0.00034908 -0.00019786 0.00000000 0.00000000 0.00000000
|
||
27 -0.00008849 0.00015611 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.06396353 0.00000006 0.00000000
|
||
29 -0.00015611 -0.00008849 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000007
|
||
31 -0.00015319 -0.00008683 0.00000000 0.00000000 0.00000000
|
||
32 -0.00019786 0.00034908 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.06396353 -0.00000006 0.00000000
|
||
34 -0.00008683 0.00015319 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.14277053 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.01822657 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.09508233 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.21193235 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.10867879 0.00000000 0.00000000
|
||
40 0.01242108 0.00704041 0.00000000 0.00000000 0.00000000
|
||
41 0.00704041 -0.01242108 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.19482732 0.00000000 0.00000000
|
||
43 -0.04754937 -0.02695155 0.00000000 0.00000000 0.00000000
|
||
44 -0.02695155 0.04754937 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.74509233 0.00000000 0.00000000
|
||
46 0.00987160 0.00559534 0.00000000 0.00000000 0.00000000
|
||
47 0.00559534 -0.00987160 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.15618146 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00551496 -0.13012390 0.00009341
|
||
50 0.00000000 0.00000000 0.00000000 0.00010786 0.15025413
|
||
51 -0.00013443 -0.00007620 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00551496 0.13012390 -0.00009341
|
||
53 -0.00007620 0.00013443 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.00503576 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.03901088 0.93564198 -0.00067162
|
||
56 0.00000000 0.00000000 0.00000000 -0.00077552 -1.08038630
|
||
57 0.00093931 0.00053241 0.00000000 -0.00000000 -0.00000000
|
||
58 0.00000000 0.00000000 -0.03901088 -0.93564198 0.00067162
|
||
59 0.00053241 -0.00093931 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.03516931 0.00000000 0.00000000
|
||
61 0.01812989 0.01027624 0.00000000 0.00000000 0.00000000
|
||
62 0.00459567 -0.00810793 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.12730741 0.00000159 -0.00000000
|
||
64 0.00810793 0.00459567 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000184
|
||
66 0.00810717 0.00459524 0.00000000 0.00000000 0.00000000
|
||
67 0.01027624 -0.01812989 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.12730741 -0.00000159 0.00000000
|
||
69 0.00459524 -0.00810717 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.28455473 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 0.00107971 -1.77642147 0.05590472
|
||
2 0.00000000 0.00000000 -0.08908415 0.20405654 0.01434390
|
||
3 0.00000000 0.00000000 0.16082616 6.10343426 -0.33107501
|
||
4 0.00000000 0.00000000 -0.10316981 -0.52079925 0.10693897
|
||
5 -0.00032070 0.00789051 0.00000000 0.00000000 0.00000000
|
||
6 -0.00789051 -0.00032070 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.11168537 -0.00080515 0.04525964
|
||
8 0.00124972 -0.03074854 0.00000000 0.00000000 0.00000000
|
||
9 0.03074854 0.00124972 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.43406658 0.01659395 -0.19192383
|
||
11 -0.00028720 0.00706628 0.00000000 0.00000000 0.00000000
|
||
12 -0.00706628 -0.00028720 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.10058265 -0.01600801 0.08747930
|
||
14 0.00000000 0.00000000 -0.00007406 -0.12716651 0.00530853
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000579 -0.00014254 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00007406 -0.12716651 0.00530853
|
||
18 0.00014254 0.00000579 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00844970 -0.12703300 0.00314827
|
||
20 0.00000000 0.00000000 0.01808385 -1.89339694 0.08183711
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00004371 0.00107556 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01808385 -1.89339694 0.08183711
|
||
24 -0.00107556 -0.00004371 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04622066 -1.89704929 0.11936208
|
||
26 -0.00046449 0.01142837 0.00000000 0.00000000 0.00000000
|
||
27 -0.00511092 -0.00020772 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.07251706 0.00044044 0.02885376
|
||
29 -0.00020772 0.00511092 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00020769 0.00511001 0.00000000 0.00000000 0.00000000
|
||
32 -0.01142837 -0.00046449 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.07251706 0.00044044 0.02885376
|
||
34 -0.00511001 -0.00020769 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -0.16203484 0.00121344 0.06235209
|
||
36 0.00000000 0.00000000 0.00645449 -0.11785330 -1.77533930
|
||
37 0.00000000 0.00000000 0.02596402 0.03821483 0.27250935
|
||
38 0.00000000 0.00000000 -0.06785044 0.25999830 5.99533929
|
||
39 0.00000000 0.00000000 0.04042552 0.05911863 -0.50010073
|
||
40 0.00000631 -0.00015524 0.00000000 0.00000000 0.00000000
|
||
41 0.00015524 0.00000631 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.09659957 -0.05667544 0.00565840
|
||
43 -0.00002425 0.00059664 0.00000000 0.00000000 0.00000000
|
||
44 -0.00059664 -0.00002425 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.36945760 0.22992639 -0.03594757
|
||
46 0.00000553 -0.00013610 0.00000000 0.00000000 0.00000000
|
||
47 0.00013610 0.00000553 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.08159668 -0.09282206 0.02380903
|
||
49 0.00000000 0.00000000 0.07434437 -0.00671923 -0.12362353
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00610173 -0.15012887 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.07434437 -0.00671923 -0.12362353
|
||
53 0.15012887 0.00610173 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.14996872 -0.00968584 -0.12326144
|
||
55 0.00000000 0.00000000 -0.53341450 -0.10412576 -1.87129910
|
||
56 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.04387388 1.07948671 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000000 -0.00000000 -0.53341450 -0.10412576 -1.87129910
|
||
59 -1.07948671 -0.04387388 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 1.08198940 -0.06260448 -1.87845821
|
||
61 0.00000917 -0.00022555 0.00000000 0.00000000 0.00000000
|
||
62 0.00010087 0.00000410 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.06314681 -0.03643308 0.00263620
|
||
64 0.00000410 -0.00010087 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000398 -0.00009797 0.00000000 0.00000000 0.00000000
|
||
67 0.00022555 0.00000917 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.06314681 -0.03643308 0.00263620
|
||
69 0.00009797 0.00000398 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -0.14098799 -0.07943997 0.00546926
|
||
31 32 33 34 35
|
||
1 0.02071817 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00828942 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.07185492 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.02522284 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.44528433 4.06709625 0.42108467 -0.13626174
|
||
6 0.00000000 4.06709625 -0.44528433 -0.13626174 -0.42108467
|
||
7 -3.39089211 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -1.38613846 -12.66058149 -1.31314766 0.42493065
|
||
9 0.00000000 -12.66058149 1.38613846 0.42493065 1.31314766
|
||
10 10.54668430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.14027049 1.28118945 0.13709589 -0.04436382
|
||
12 0.00000000 1.28118945 -0.14027049 -0.04436382 -0.13709589
|
||
13 -1.05294181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00080613 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000187 -0.00001707 0.00014739 -0.00004770
|
||
17 0.00080613 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 -0.00001707 0.00000187 -0.00004770 -0.00014739
|
||
19 0.00142967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.01026849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00000562 -0.00005134 0.00047945 -0.00015515
|
||
23 0.01026849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00005134 0.00000562 -0.00015515 -0.00047945
|
||
25 0.01146458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.66615688 6.08448128 0.62844992 -0.20336451
|
||
27 0.00000000 2.72106275 -0.29791442 -0.09094738 -0.28105135
|
||
28 -2.27112146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.29791442 2.72106275 0.28105135 -0.09094738
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.29791625 2.72107954 0.28088375 -0.09089314
|
||
32 0.00000000 6.08448128 -0.66615688 -0.20336451 -0.62844992
|
||
33 -2.27112146 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 2.72107954 -0.29791625 -0.09089314 -0.28088375
|
||
35 -5.07888833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.01278857 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.04259579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.18690792 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.08472376 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.04595463 0.41973612 -3.87166190 1.25285820
|
||
41 0.00000000 0.41973612 -0.04595463 1.25285820 3.87166190
|
||
42 2.19234113 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.14280690 -1.30435628 12.05609594 -3.90131654
|
||
44 0.00000000 -1.30435628 0.14280690 -3.90131654 -12.05609594
|
||
45 -6.80338942 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.01388686 0.12683848 -1.21411497 0.39288397
|
||
47 0.00000000 0.12683848 -0.01388686 0.39288397 1.21411497
|
||
48 0.64820241 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00040978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00001560 0.00014251 0.00001348 -0.00000436
|
||
52 0.00040978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00014251 -0.00001560 -0.00000436 -0.00001348
|
||
54 0.00185940 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.03263890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00005728 0.00052315 0.00005451 -0.00001764
|
||
58 0.03263890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00052315 -0.00005728 -0.00001764 -0.00005451
|
||
60 0.03792735 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.06910430 0.63117840 -5.80735174 1.87924163
|
||
62 0.00000000 0.28227156 -0.03090438 0.84042241 2.59712665
|
||
63 1.47581135 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.03090438 0.28227156 -2.59712665 0.84042241
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.03092220 0.28243425 -2.59710844 0.84041652
|
||
67 0.00000000 0.63117840 -0.06910430 1.87924163 5.80735174
|
||
68 1.47581135 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.28243425 -0.03092220 0.84041652 2.59710844
|
||
70 3.30165282 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 37 38 39 40
|
||
1 0.02679909 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.09042116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.28424524 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.15407165 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 -2.38599002 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 7.46009568 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 -0.81135666 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00132425 0.00000000 0.00000000 -0.00000191 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000220
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00132425 0.00000000 0.00000000 0.00000191 -0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00133521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.05394973 0.00000000 0.00000000 0.00000250 -0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000289
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.05394973 0.00000000 0.00000000 -0.00000250 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.06367225 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.04360206 -0.78936583 -0.00000000 -0.00000000
|
||
27 0.00000000 1.05904590 -0.05849833 0.00000000 0.00000000
|
||
28 -1.58926592 -0.00000000 0.00000000 0.86602539 -0.00013456
|
||
29 0.00000000 0.05849833 1.05904590 -0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00015537 -0.99999999
|
||
31 0.00000000 -0.00000003 -0.00000050 0.00000000 0.00000000
|
||
32 0.00000000 -0.78936583 0.04360206 -0.00000000 0.00000000
|
||
33 -1.58926592 0.00000000 -0.00000000 -0.86602539 0.00013456
|
||
34 0.00000000 -0.00000050 0.00000002 0.00000000 -0.00000000
|
||
35 -3.55030629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.02961844 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.07932320 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.23966143 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.13234895 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 -3.49081546 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 10.89767474 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 -1.14369201 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00144721 0.00000000 0.00000000 -0.00000006 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000006
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00144721 0.00000000 0.00000000 0.00000006 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00063007 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.04705570 0.00000000 0.00000000 -0.00000004 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.04705570 0.00000000 0.00000000 0.00000004 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.05573010 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.00000001 -0.00000015 0.00000000 0.00000000
|
||
62 0.00000000 0.00000020 -0.00000001 0.00000000 0.00000000
|
||
63 -2.33611761 0.00000000 0.00000000 -0.00000204 0.00000000
|
||
64 0.00000000 0.00000001 0.00000020 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000236
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 -0.00000015 0.00000001 0.00000000 0.00000000
|
||
68 -2.33611761 0.00000000 0.00000000 0.00000204 -0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -5.22089718 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 42 43 44 45
|
||
1 0.00000000 0.00000000 -0.00370545 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00282953 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 -0.00275002 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00384311 0.00000000 0.00000000
|
||
5 0.00000040 0.00000660 0.00000000 0.00000000 0.00000000
|
||
6 0.00000660 -0.00000040 0.00000000 -0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00435966 0.00000000 0.00000000
|
||
8 -0.00000119 -0.00001962 0.00000000 -0.00000000 -0.00000000
|
||
9 -0.00001962 0.00000119 0.00000000 0.00000000 -0.00000000
|
||
10 0.00000000 0.00000000 -0.01383467 0.00000000 0.00000000
|
||
11 0.00000019 0.00000309 0.00000000 0.00000000 0.00000000
|
||
12 0.00000309 -0.00000019 0.00000000 -0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00258427 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.00019110 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000017 -0.00000272 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00019110 0.00000000 0.00000000
|
||
18 -0.00000272 0.00000017 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00002752 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00063602 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000022 0.00000359 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00063602 0.00000000 0.00000000
|
||
24 0.00000359 -0.00000022 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00081993 0.00000000 0.00000000
|
||
26 -0.03714716 -0.61123642 0.00000000 0.00000002 0.00000015
|
||
27 -0.27335259 0.01661267 0.00000000 0.00000020 -0.00000002
|
||
28 -0.00000000 -0.00000000 -0.66812652 0.00000000 0.00000000
|
||
29 -0.01661267 -0.27335260 0.00000000 -0.00000002 -0.00000020
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.06645198 1.09343155 0.00000000 0.00000000 0.00000000
|
||
32 -0.61123642 0.03714715 0.00000000 -0.00000015 0.00000002
|
||
33 0.00000000 0.00000000 -0.66812652 0.00000000 0.00000000
|
||
34 1.09343155 -0.06645198 0.00000000 -0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.00603169 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.02694680 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 -0.01849025 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.01141787 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 -0.01885138 0.00000000 0.00000000
|
||
40 -0.00004802 -0.00079016 0.00000000 0.00000000 0.00000000
|
||
41 -0.00079016 0.00004802 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00783788 0.00000000 0.00000000
|
||
43 0.00014763 0.00242924 0.00000000 0.00000000 0.00000000
|
||
44 0.00242924 -0.00014763 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -0.02422836 0.00000000 0.00000000
|
||
46 -0.00002267 -0.00037295 0.00000000 0.00000000 0.00000000
|
||
47 -0.00037295 0.00002267 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00383982 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00089441 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000004 0.00000065 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00089441 0.00000000 0.00000000
|
||
53 0.00000065 -0.00000004 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00082448 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 -0.00430597 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000002 0.00000039 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00430597 0.00000000 0.00000000
|
||
59 0.00000039 -0.00000002 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.00436066 0.00000000 0.00000000
|
||
61 -0.00006584 -0.00108331 0.00000000 -0.07983720 -0.78652735
|
||
62 -0.00048447 0.00002944 0.00000000 -1.05523801 0.10711293
|
||
63 0.00000000 0.00000000 0.00531373 0.00000000 0.00000000
|
||
64 -0.00002944 -0.00048447 0.00000000 0.10711294 1.05523801
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
66 -0.00002847 -0.00046854 0.00000000 -0.00000009 -0.00000084
|
||
67 -0.00108331 0.00006584 0.00000000 0.78652736 -0.07983721
|
||
68 0.00000000 0.00000000 0.00531373 -0.00000000 -0.00000000
|
||
69 -0.00046854 0.00002847 0.00000000 0.00000083 -0.00000008
|
||
70 0.00000000 0.00000000 0.00992991 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.02770914
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01867276
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.01052727
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01892625
|
||
5 -0.00017032 0.00072655 0.00000000 0.00000000 0.00000000
|
||
6 0.00072655 0.00017032 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00747233
|
||
8 0.00052153 -0.00222475 -0.00000000 -0.00000000 0.00000000
|
||
9 -0.00222475 -0.00052153 0.00000000 -0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.02301664
|
||
11 -0.00008128 0.00034671 0.00000000 0.00000000 0.00000000
|
||
12 0.00034671 0.00008128 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00370206
|
||
14 0.00000000 0.00000000 0.00000003 0.00000000 -0.00089237
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000003 0.00000000
|
||
16 -0.00000009 0.00000037 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00000003 0.00000000 -0.00089237
|
||
18 0.00000037 0.00000009 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00081990
|
||
20 0.00000000 0.00000000 0.00000005 0.00000000 0.00414051
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000006 0.00000000
|
||
22 -0.00000011 0.00000048 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00000005 0.00000000 0.00414051
|
||
24 0.00000048 0.00000011 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00419215
|
||
26 -0.00022829 0.00097386 0.00000000 0.00000000 0.00000000
|
||
27 0.00043552 0.00010210 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.00000204 0.00000000 0.00400418
|
||
29 -0.00010210 0.00043552 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000236 0.00000000
|
||
31 -0.00010574 0.00045106 0.00000000 0.00000000 0.00000000
|
||
32 0.00097386 0.00022829 -0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.00000204 -0.00000000 0.00400418
|
||
34 0.00045106 0.00010574 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01090686
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00367937
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00281530
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00274784
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381272
|
||
40 0.00000140 -0.00000598 0.00000000 0.00000000 0.00000000
|
||
41 -0.00000598 -0.00000140 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00432345
|
||
43 -0.00000413 0.00001760 0.00000000 0.00000000 0.00000000
|
||
44 0.00001760 0.00000413 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01372953
|
||
46 0.00000057 -0.00000245 0.00000000 0.00000000 0.00000000
|
||
47 -0.00000245 -0.00000057 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00255236
|
||
49 0.00000000 0.00000000 0.00000208 0.00000000 0.00019059
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000240 0.00000000
|
||
51 0.00000072 -0.00000306 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00000208 -0.00000000 0.00019059
|
||
53 -0.00000306 -0.00000072 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002056
|
||
55 0.00000000 0.00000000 -0.00000261 -0.00000000 -0.00063900
|
||
56 0.00000000 0.00000000 -0.00000000 0.00000302 0.00000000
|
||
57 -0.00000082 0.00000348 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00000261 0.00000000 -0.00063900
|
||
59 0.00000348 0.00000082 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082265
|
||
61 -0.13976297 0.59620228 0.00000010 0.00000004 0.00000000
|
||
62 0.26662871 0.06250366 -0.00000003 0.00000004 0.00000000
|
||
63 0.00000013 -0.00000012 0.86602520 0.00058752 -0.66814222
|
||
64 -0.06250364 0.26662871 0.00000005 0.00000002 0.00000000
|
||
65 0.00000014 0.00000010 0.00067841 -0.99999977 0.00000000
|
||
66 0.25001946 -1.06653559 -0.00000018 -0.00000007 0.00000000
|
||
67 0.59620228 0.13976296 -0.00000007 0.00000010 0.00000000
|
||
68 -0.00000013 0.00000012 -0.86602520 -0.00058752 -0.66814222
|
||
69 -1.06653559 -0.25001946 0.00000012 -0.00000017 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 1.00599686
|
||
51 52 53 54 55
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02994923
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01476531
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381542
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01681039
|
||
5 0.00000000 0.00000000 -0.00000007 -0.00000079 0.00000000
|
||
6 0.00000000 0.00000000 0.00000079 -0.00000007 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00808220
|
||
8 0.00000000 0.00000000 0.00000086 0.00001030 0.00000000
|
||
9 0.00000000 0.00000000 -0.00001030 0.00000086 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.02093002
|
||
11 0.00000000 0.00000000 0.00000017 0.00000209 0.00000000
|
||
12 0.00000000 0.00000000 -0.00000209 0.00000017 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00588104
|
||
14 -0.26700914 -1.02566269 -0.00000000 0.00000000 -0.61149609
|
||
15 -1.18433326 0.30831559 -0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 -0.10213039 -1.21953792 0.00000000
|
||
17 0.26700914 1.02566269 0.00000000 -0.00000000 -0.61149609
|
||
18 -0.00000000 -0.00000000 1.21953792 -0.10213039 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 1.22422801
|
||
20 0.13009256 0.49972478 0.00000000 -0.00000000 0.29764577
|
||
21 0.57703247 -0.15021794 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.04976012 0.59418508 0.00000000
|
||
23 -0.13009256 -0.49972478 -0.00000000 0.00000000 0.29764577
|
||
24 0.00000000 0.00000000 -0.59418508 0.04976012 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59754127
|
||
26 0.00000000 0.00000000 -0.00000058 -0.00000690 0.00000000
|
||
27 0.00000000 0.00000000 0.00000309 -0.00000026 0.00000000
|
||
28 -0.00000034 -0.00000133 0.00000000 0.00000000 -0.00325035
|
||
29 0.00000000 0.00000000 -0.00000026 -0.00000309 0.00000000
|
||
30 -0.00000153 0.00000040 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00000049 -0.00000580 0.00000000
|
||
32 0.00000000 0.00000000 0.00000690 -0.00000058 0.00000000
|
||
33 0.00000034 0.00000133 0.00000000 0.00000000 -0.00325035
|
||
34 0.00000000 0.00000000 0.00000580 -0.00000049 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00767738
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.22547517
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10637260
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.05163569
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09982144
|
||
40 0.00000000 0.00000000 -0.00011622 -0.00138780 0.00000000
|
||
41 0.00000000 0.00000000 0.00138780 -0.00011622 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01600786
|
||
43 0.00000000 0.00000000 0.00025603 0.00305722 0.00000000
|
||
44 0.00000000 0.00000000 -0.00305722 0.00025603 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.03628904
|
||
46 0.00000000 0.00000000 -0.00006459 -0.00077122 0.00000000
|
||
47 0.00000000 0.00000000 0.00077122 -0.00006459 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00925796
|
||
49 -0.00000382 -0.00001468 0.00000000 0.00000000 -0.01044377
|
||
50 -0.00001695 0.00000441 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00004023 0.00048034 0.00000000
|
||
52 0.00000382 0.00001468 0.00000000 0.00000000 -0.01044377
|
||
53 0.00000000 0.00000000 -0.00048034 0.00004023 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01074603
|
||
55 0.00000181 0.00000695 0.00000000 0.00000000 0.00733402
|
||
56 0.00000803 -0.00000209 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00001906 -0.00022758 0.00000000
|
||
58 -0.00000181 -0.00000695 0.00000000 0.00000000 0.00733402
|
||
59 0.00000000 0.00000000 0.00022758 -0.00001906 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00266150
|
||
61 0.00000000 0.00000000 -0.00008466 -0.00101087 0.00000000
|
||
62 0.00000000 0.00000000 0.00045207 -0.00003786 0.00000000
|
||
63 0.00000001 0.00000003 0.00000000 0.00000000 -0.00543555
|
||
64 0.00000000 0.00000000 -0.00003786 -0.00045207 0.00000000
|
||
65 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00003791 -0.00045263 0.00000000
|
||
67 0.00000000 0.00000000 0.00101087 -0.00008466 0.00000000
|
||
68 -0.00000001 -0.00000003 0.00000000 0.00000000 -0.00543555
|
||
69 0.00000000 0.00000000 0.00045263 -0.00003791 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01227212
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.23678363
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10919871
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.05980953
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.10265017
|
||
5 0.00000000 0.00000000 -0.00018148 -0.00130494 0.00000000
|
||
6 0.00000000 0.00000000 -0.00130494 0.00018148 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.01536623
|
||
8 0.00000000 0.00000000 0.00037541 0.00269936 0.00000000
|
||
9 0.00000000 0.00000000 0.00269936 -0.00037541 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.03297731
|
||
11 0.00000000 0.00000000 -0.00010215 -0.00073454 0.00000000
|
||
12 0.00000000 0.00000000 -0.00073454 0.00010215 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00902725
|
||
14 0.00000112 0.00001522 0.00000000 0.00000000 -0.00402169
|
||
15 -0.00001758 0.00000129 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00006682 0.00048047 0.00000000
|
||
17 -0.00000112 -0.00001522 0.00000000 0.00000000 -0.00402169
|
||
18 0.00000000 0.00000000 0.00048047 -0.00006682 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01726180
|
||
20 -0.00000056 -0.00000762 0.00000000 0.00000000 0.00054487
|
||
21 0.00000880 -0.00000065 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00003335 -0.00023977 0.00000000
|
||
23 0.00000056 0.00000762 0.00000000 0.00000000 0.00054487
|
||
24 0.00000000 0.00000000 -0.00023977 0.00003335 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01012151
|
||
26 0.00000000 0.00000000 -0.00011504 -0.00082717 0.00000000
|
||
27 0.00000000 0.00000000 -0.00036992 0.00005145 0.00000000
|
||
28 -0.00000000 -0.00000005 0.00000000 0.00000000 -0.00462289
|
||
29 0.00000000 0.00000000 -0.00005145 -0.00036992 0.00000000
|
||
30 0.00000006 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00005157 -0.00037078 0.00000000
|
||
32 0.00000000 0.00000000 -0.00082717 0.00011504 0.00000000
|
||
33 0.00000000 0.00000005 0.00000000 0.00000000 -0.00462289
|
||
34 0.00000000 0.00000000 -0.00037078 0.00005157 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01046169
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03475497
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01705813
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00491228
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01888241
|
||
40 0.00000000 0.00000000 -0.00000021 -0.00000150 0.00000000
|
||
41 0.00000000 0.00000000 -0.00000150 0.00000021 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834270
|
||
43 0.00000000 0.00000000 0.00000190 0.00001368 0.00000000
|
||
44 0.00000000 0.00000000 0.00001368 -0.00000190 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02150342
|
||
46 0.00000000 0.00000000 0.00000020 0.00000145 0.00000000
|
||
47 0.00000000 0.00000000 0.00000145 -0.00000020 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00599143
|
||
49 -0.07772153 -1.05664583 0.00000000 0.00000000 0.61120231
|
||
50 1.22010951 -0.08974510 -0.00000000 0.00000001 0.00000000
|
||
51 -0.00000001 0.00000000 0.16851996 1.21174332 0.00000000
|
||
52 0.07772153 1.05664583 -0.00000000 -0.00000000 0.61120231
|
||
53 0.00000000 0.00000000 1.21174332 -0.16851996 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22390654
|
||
55 0.03769474 0.51247050 -0.00000000 -0.00000000 -0.29608145
|
||
56 -0.59174996 0.04352614 0.00000000 -0.00000000 0.00000000
|
||
57 0.00000000 -0.00000000 -0.08173173 -0.58769229 0.00000000
|
||
58 -0.03769474 -0.51247050 0.00000000 0.00000000 -0.29608145
|
||
59 -0.00000000 -0.00000000 -0.58769229 0.08173173 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59471561
|
||
61 0.00000000 0.00000000 -0.00000116 -0.00000838 0.00000000
|
||
62 0.00000000 0.00000000 -0.00000375 0.00000052 0.00000000
|
||
63 0.00000011 0.00000150 0.00000000 0.00000000 -0.00334647
|
||
64 0.00000000 0.00000000 -0.00000052 -0.00000375 0.00000000
|
||
65 -0.00000173 0.00000013 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00000096 -0.00000694 0.00000000
|
||
67 0.00000000 0.00000000 -0.00000838 0.00000116 0.00000000
|
||
68 -0.00000011 -0.00000150 0.00000000 0.00000000 -0.00334647
|
||
69 0.00000000 0.00000000 -0.00000694 0.00000096 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00788268
|
||
61 62 63 64 65
|
||
1 14.82400188 0.01957974 0.00000000 0.00000000 0.07921792
|
||
2 -3.35001568 -0.00096514 0.00000000 0.00000000 -0.01028342
|
||
3 -9.80769335 -0.02952654 0.00000000 0.00000000 -0.05729753
|
||
4 -3.91889448 0.01401142 0.00000000 0.00000000 -0.00202689
|
||
5 0.00000000 0.00000000 0.22773695 1.35404145 0.00000000
|
||
6 0.00000000 0.00000000 1.35404145 -0.22773695 0.00000000
|
||
7 -0.05736780 -1.07389935 0.00000000 0.00000000 0.54892519
|
||
8 0.00000000 0.00000000 -1.50413916 -8.94306678 0.00000000
|
||
9 0.00000000 0.00000000 -8.94306678 1.50413916 0.00000000
|
||
10 0.40625986 7.19952357 0.00000000 0.00000000 -3.54977459
|
||
11 0.00000000 0.00000000 0.11135353 0.66206779 0.00000000
|
||
12 0.00000000 0.00000000 0.66206779 -0.11135353 0.00000000
|
||
13 -0.02657028 -0.51526865 0.00000000 0.00000000 0.28412515
|
||
14 -0.58794504 0.00240400 0.00000000 0.00000000 -0.00218667
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000452 0.00002689 0.00000000
|
||
17 -0.58794504 0.00240400 0.00000000 0.00000000 -0.00218667
|
||
18 0.00000000 0.00000000 0.00002689 -0.00000452 0.00000000
|
||
19 -0.58920230 -0.00672718 0.00000000 0.00000000 -0.01618245
|
||
20 0.97145842 -0.00005900 0.00000000 0.00000000 -0.00001404
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00000362 -0.00002155 0.00000000
|
||
23 0.97145842 -0.00005900 0.00000000 0.00000000 -0.00001404
|
||
24 0.00000000 0.00000000 -0.00002155 0.00000362 0.00000000
|
||
25 0.97255220 0.00818170 0.00000000 0.00000000 0.01322680
|
||
26 0.00000000 0.00000000 0.84329358 5.01391824 0.00000000
|
||
27 0.00000000 0.00000000 2.24229241 -0.37713235 0.00000000
|
||
28 -0.10350122 -1.81225769 0.00000000 0.00000000 0.88351366
|
||
29 0.00000000 0.00000000 0.37713235 2.24229241 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.37713181 2.24228917 0.00000000
|
||
32 0.00000000 0.00000000 5.01391824 -0.84329358 0.00000000
|
||
33 -0.10350122 -1.81225769 0.00000000 0.00000000 0.88351366
|
||
34 0.00000000 0.00000000 2.24228917 -0.37713181 0.00000000
|
||
35 -0.23125203 -4.05090878 0.00000000 0.00000000 1.97797127
|
||
36 0.39248413 -7.40765761 0.00000000 0.00000000 -12.68339339
|
||
37 -0.10187361 1.70224788 0.00000000 0.00000000 2.84419114
|
||
38 -0.23567107 4.81802206 0.00000000 0.00000000 8.41311541
|
||
39 -0.13595315 1.99857392 0.00000000 0.00000000 3.33479495
|
||
40 0.00000000 0.00000000 0.01215621 0.07227643 0.00000000
|
||
41 0.00000000 0.00000000 0.07227643 -0.01215621 0.00000000
|
||
42 -0.07009155 0.39130559 0.00000000 0.00000000 -0.44573337
|
||
43 0.00000000 0.00000000 -0.08449128 -0.50235454 0.00000000
|
||
44 0.00000000 0.00000000 -0.50235454 0.08449128 0.00000000
|
||
45 0.61300051 -2.76024146 0.00000000 0.00000000 3.08863509
|
||
46 0.00000000 0.00000000 0.00587718 0.03494356 0.00000000
|
||
47 0.00000000 0.00000000 0.03494356 -0.00587718 0.00000000
|
||
48 -0.01497484 0.18788010 0.00000000 0.00000000 -0.21457149
|
||
49 -0.01787968 0.29192816 0.00000000 0.00000000 0.50585180
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00008972 -0.00053347 0.00000000
|
||
52 -0.01787968 0.29192816 0.00000000 0.00000000 0.50585180
|
||
53 0.00000000 0.00000000 -0.00053347 0.00008972 0.00000000
|
||
54 0.00084521 0.28705020 0.00000000 0.00000000 0.51040916
|
||
55 0.02940273 -0.47078071 0.00000000 0.00000000 -0.82888099
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00007095 0.00042182 0.00000000
|
||
58 0.02940273 -0.47078071 0.00000000 0.00000000 -0.82888099
|
||
59 0.00000000 0.00000000 0.00042182 -0.00007095 0.00000000
|
||
60 0.01244739 -0.46700175 0.00000000 0.00000000 -0.83261322
|
||
61 0.00000000 0.00000000 0.04784215 0.28445209 0.00000000
|
||
62 0.00000000 0.00000000 0.12721084 -0.02139566 0.00000000
|
||
63 -0.16452112 0.70122651 0.00000000 0.00000000 -0.78190735
|
||
64 0.00000000 0.00000000 0.02139566 0.12721084 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.02138494 0.12714708 0.00000000
|
||
67 0.00000000 0.00000000 0.28445209 -0.04784215 0.00000000
|
||
68 -0.16452112 0.70122651 0.00000000 0.00000000 -0.78190735
|
||
69 0.00000000 0.00000000 0.12714708 -0.02138494 0.00000000
|
||
70 -0.36492037 1.56742922 0.00000000 0.00000000 -1.74780932
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.40975647 56.84297716 51.39400492
|
||
2 0.00000000 0.00000000 0.25384696 -27.55812567 -24.89209989
|
||
3 0.00000000 0.00000000 1.06135990 -33.48450565 -30.36201738
|
||
4 0.00000000 0.00000000 0.30216470 -16.02233665 -14.37718770
|
||
5 0.08352884 -0.02738031 0.00000000 0.00000000 0.00000000
|
||
6 -0.02738031 -0.08352884 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.70957118 -0.04093184 0.09396103
|
||
8 -0.53143214 0.17420064 0.00000000 0.00000000 0.00000000
|
||
9 0.17420064 0.53143214 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 4.40594943 0.15052214 -0.34898528
|
||
11 0.04145305 -0.01358809 0.00000000 0.00000000 0.00000000
|
||
12 -0.01358809 -0.04145305 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.36064849 -0.04661951 0.08616201
|
||
14 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00048973 0.00016053 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
|
||
18 0.00016053 0.00048973 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.07673184 3.68942997 3.32114808
|
||
20 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00039480 -0.00012941 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
|
||
24 -0.00012941 -0.00039480 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.12014991 3.42572853 3.12700710
|
||
26 0.29542544 -0.09683890 0.00000000 0.00000000 0.00000000
|
||
27 -0.04330767 -0.13211828 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
|
||
29 0.13211828 -0.04330767 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.13217930 -0.04332767 0.00000000 0.00000000 0.00000000
|
||
32 -0.09683890 -0.29542544 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
|
||
34 -0.04332767 -0.13217930 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.43467617 -0.06389135 0.15365525
|
||
36 0.00000000 0.00000000 2.32457128 51.21818765 -57.00481856
|
||
37 0.00000000 0.00000000 -0.47102360 -24.83306833 27.61172139
|
||
38 0.00000000 0.00000000 -1.63301686 -30.16136949 33.66596337
|
||
39 0.00000000 0.00000000 -0.56213551 -14.44832723 15.95943232
|
||
40 -1.28833521 0.42230946 0.00000000 0.00000000 0.00000000
|
||
41 0.42230946 1.28833521 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.24663689 0.05045867 0.08922876
|
||
43 8.56890495 -2.80884170 0.00000000 0.00000000 0.00000000
|
||
44 -2.80884170 -8.56890495 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.09210779 -0.18592374 -0.33158700
|
||
46 -0.63377339 0.20774756 0.00000000 0.00000000 0.00000000
|
||
47 0.20774756 0.63377339 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.62341378 0.05530375 0.08087897
|
||
49 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00003333 0.00001093 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
|
||
53 0.00001093 0.00003333 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11019017 3.32567504 -3.68516985
|
||
55 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00002648 -0.00000868 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
|
||
59 -0.00000868 -0.00002648 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.17243764 3.08333044 -3.46463224
|
||
61 -4.80677870 1.57563662 0.00000000 0.00000000 0.00000000
|
||
62 0.70464612 2.14965679 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
|
||
64 -2.14965679 0.70464612 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -2.14966087 0.70464746 0.00000000 0.00000000 0.00000000
|
||
67 1.57563662 4.80677870 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
|
||
69 0.70464746 2.14966087 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.51425049 0.07949542 0.14624745
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993845
|
||
2 0.04577507
|
||
3 0.24407453
|
||
4 0.35086998
|
||
5 0.47819922
|
||
6 0.47819922
|
||
7 0.47968294
|
||
8 0.54481703
|
||
9 0.54481703
|
||
10 0.57455610
|
||
11 1.12810559
|
||
12 1.22225615
|
||
13 1.80850620
|
||
14 1.82519597
|
||
15 1.82519597
|
||
16 1.89479032
|
||
17 1.89479032
|
||
18 1.93848299
|
||
19 2.06814200
|
||
20 2.06814200
|
||
21 2.06815009
|
||
22 2.06815009
|
||
23 2.07178011
|
||
24 2.11292618
|
||
25 2.11292618
|
||
26 2.11292760
|
||
27 2.11292760
|
||
28 2.11598943
|
||
29 3.05839934
|
||
30 3.13428713
|
||
31 4.40740157
|
||
32 4.43026983
|
||
33 4.43026983
|
||
34 4.47955276
|
||
35 4.47955276
|
||
36 4.53149876
|
||
37 6.05500795
|
||
38 6.05500795
|
||
39 6.05500903
|
||
40 6.05500903
|
||
41 6.05500942
|
||
42 6.05500942
|
||
43 6.05509155
|
||
44 6.08671161
|
||
45 6.08671161
|
||
46 6.08671249
|
||
47 6.08671249
|
||
48 6.08671251
|
||
49 6.08671251
|
||
50 6.08679286
|
||
51 8.12084703
|
||
52 8.12084703
|
||
53 8.12084852
|
||
54 8.12084852
|
||
55 8.12209696
|
||
56 8.16499032
|
||
57 8.16499032
|
||
58 8.16499115
|
||
59 8.16499115
|
||
60 8.16622385
|
||
61 9.63982284
|
||
62 9.68885574
|
||
63 9.70003256
|
||
64 9.70003256
|
||
65 9.70552614
|
||
66 9.74337760
|
||
67 9.74337760
|
||
68 9.76699751
|
||
69 22.37864591
|
||
70 22.49455892
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993845
|
||
2 0.04577507
|
||
3 0.24407453
|
||
4 0.35086998
|
||
5 0.47819922
|
||
6 0.47819922
|
||
7 0.47968294
|
||
8 0.54481703
|
||
9 0.54481703
|
||
10 0.57455610
|
||
11 1.12810559
|
||
12 1.22225615
|
||
13 1.80850620
|
||
14 1.82519597
|
||
15 1.82519597
|
||
16 1.89479032
|
||
17 1.89479032
|
||
18 1.93848299
|
||
19 2.06814200
|
||
20 2.06814200
|
||
21 2.06815009
|
||
22 2.06815009
|
||
23 2.07178011
|
||
24 2.11292618
|
||
25 2.11292618
|
||
26 2.11292760
|
||
27 2.11292760
|
||
28 2.11598943
|
||
29 3.05839934
|
||
30 3.13428713
|
||
31 4.40740157
|
||
32 4.43026983
|
||
33 4.43026983
|
||
34 4.47955276
|
||
35 4.47955276
|
||
36 4.53149876
|
||
37 6.05500795
|
||
38 6.05500795
|
||
39 6.05500903
|
||
40 6.05500903
|
||
41 6.05500942
|
||
42 6.05500942
|
||
43 6.05509155
|
||
44 6.08671161
|
||
45 6.08671161
|
||
46 6.08671249
|
||
47 6.08671249
|
||
48 6.08671251
|
||
49 6.08671251
|
||
50 6.08679286
|
||
51 8.12084703
|
||
52 8.12084703
|
||
53 8.12084852
|
||
54 8.12084852
|
||
55 8.12209696
|
||
56 8.16499032
|
||
57 8.16499032
|
||
58 8.16499115
|
||
59 8.16499115
|
||
60 8.16622385
|
||
61 9.63982284
|
||
62 9.68885574
|
||
63 9.70003256
|
||
64 9.70003256
|
||
65 9.70552614
|
||
66 9.74337760
|
||
67 9.74337760
|
||
68 9.76699751
|
||
69 22.37864591
|
||
70 22.49455892
|
||
|
||
Total CPU time for UHF = 1.538 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.642 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.546955 | 14.883397 |
|
||
| 2 | 0.547028 | 14.885391 |
|
||
| 3 | 0.787486 | 21.428583 |
|
||
| 4 | 0.787622 | 21.432289 |
|
||
| 5 | 0.855479 | 23.278774 |
|
||
| 6 | 0.856188 | 23.298067 |
|
||
| 7 | 1.016045 | 27.647983 |
|
||
| 8 | 1.023189 | 27.842380 |
|
||
| 9 | 1.037322 | 28.226966 |
|
||
| 10 | 1.037322 | 28.226966 |
|
||
| 11 | 1.041911 | 28.351844 |
|
||
| 12 | 1.041911 | 28.351844 |
|
||
| 13 | 1.046761 | 28.483828 |
|
||
| 14 | 1.046761 | 28.483828 |
|
||
| 15 | 1.047007 | 28.490514 |
|
||
| 16 | 1.047007 | 28.490514 |
|
||
| 17 | 1.095325 | 29.805313 |
|
||
| 18 | 1.096789 | 29.845138 |
|
||
| 19 | 1.704368 | 46.378214 |
|
||
| 20 | 1.704588 | 46.384209 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.604018 -13.604018| 0.014442 0.014442| 0.964332 0.964332| -13.590091 -13.590091|
|
||
| 2| 1.245603 1.245603| -0.739248 -0.739248| 0.982798 0.982798| 0.519072 0.519072|
|
||
| 3| 6.641606 6.641606| -0.193074 -0.193074| 0.993169 0.993169| 6.449851 6.449851|
|
||
| 4| 9.547659 9.547659| -0.916435 -0.916435| 0.971420 0.971420| 8.657415 8.657415|
|
||
| 5| 13.012464 13.012464| -0.285596 -0.285596| 0.990673 0.990673| 12.729531 12.729531|
|
||
| 6| 13.012464 13.012464| -0.285596 -0.285596| 0.990673 0.990673| 12.729531 12.729531|
|
||
| 7| 13.052838 13.052838| -0.372763 -0.372763| 0.986931 0.986931| 12.684947 12.684947|
|
||
| 8| 14.825226 14.825226| -0.567623 -0.567623| 0.978658 0.978658| 14.269717 14.269717|
|
||
| 9| 14.825226 14.825226| -0.567623 -0.567623| 0.978658 0.978658| 14.269717 14.269717|
|
||
| 10| 15.634468 15.634468| -0.594761 -0.594761| 0.930960 0.930960| 15.080769 15.080769|
|
||
| 11| 30.697317 30.697317| -0.548438 -0.548438| 0.703810 0.703810| 30.311321 30.311321|
|
||
| 12| 33.259284 33.259284| -0.508141 -0.508141| 0.535238 0.535238| 32.987307 32.987307|
|
||
| 13| 49.211960 49.211960| -0.804980 -0.804980| 0.937294 0.937294| 48.457457 48.457457|
|
||
| 14| 49.666112 49.666112| -0.843445 -0.843445| 0.947803 0.947803| 48.866692 48.866692|
|
||
| 15| 49.666112 49.666112| -0.843445 -0.843445| 0.947803 0.947803| 48.866692 48.866692|
|
||
| 16| 51.559871 51.559871| -1.039485 -1.039485| 0.932530 0.932530| 50.590520 50.590520|
|
||
| 17| 51.559871 51.559871| -1.039485 -1.039485| 0.932530 0.932530| 50.590520 50.590520|
|
||
| 18| 52.748809 52.748809| -1.133166 -1.133166| 0.802808 0.802808| 51.839094 51.839094|
|
||
| 19| 56.277010 56.277010| -0.558607 -0.558607| 0.955581 0.955581| 55.743216 55.743216|
|
||
| 20| 56.277010 56.277010| -0.558607 -0.558607| 0.955581 0.955581| 55.743216 55.743216|
|
||
| 21| 56.277230 56.277230| -0.552482 -0.552482| 0.953127 0.953127| 55.750645 55.750645|
|
||
| 22| 56.277230 56.277230| -0.552482 -0.552482| 0.953127 0.953127| 55.750645 55.750645|
|
||
| 23| 56.376008 56.376008| -0.556502 -0.556502| 0.922126 0.922126| 55.862844 55.862844|
|
||
| 24| 57.495650 57.495650| -0.658487 -0.658487| 0.950826 0.950826| 56.869544 56.869544|
|
||
| 25| 57.495650 57.495650| -0.658487 -0.658487| 0.950826 0.950826| 56.869544 56.869544|
|
||
| 26| 57.495689 57.495689| -0.660310 -0.660310| 0.943634 0.943634| 56.872598 56.872598|
|
||
| 27| 57.495689 57.495689| -0.660310 -0.660310| 0.943634 0.943634| 56.872598 56.872598|
|
||
| 28| 57.579005 57.579005| -0.668733 -0.668733| 0.933086 0.933086| 56.955020 56.955020|
|
||
| 29| 83.223285 83.223285| 0.646364 0.646364| 0.574392 0.574392| 83.594551 83.594551|
|
||
| 30| 85.288297 85.288297| 0.331925 0.331925| 0.687119 0.687119| 85.516369 85.516369|
|
||
| 31| 119.931506 119.931506| -0.617570 -0.617570| 0.816854 0.816854| 119.427041 119.427041|
|
||
| 32| 120.553783 120.553783| -0.731365 -0.731365| 0.644161 0.644161| 120.082666 120.082666|
|
||
| 33| 120.553783 120.553783| -0.731365 -0.731365| 0.644161 0.644161| 120.082666 120.082666|
|
||
| 34| 121.894839 121.894839| -0.753273 -0.753273| 0.860271 0.860271| 121.246820 121.246820|
|
||
| 35| 121.894839 121.894839| -0.753273 -0.753273| 0.860271 0.860271| 121.246820 121.246820|
|
||
| 36| 123.308362 123.308362| -0.779164 -0.779164| 0.876460 0.876460| 122.625456 122.625456|
|
||
| 37| 164.765159 164.765159| -0.764978 -0.764978| 0.959796 0.959796| 164.030936 164.030936|
|
||
| 38| 164.765159 164.765159| -0.764978 -0.764978| 0.959796 0.959796| 164.030936 164.030936|
|
||
| 39| 164.765188 164.765188| -0.764532 -0.764532| 0.959781 0.959781| 164.031405 164.031405|
|
||
| 40| 164.765188 164.765188| -0.764532 -0.764532| 0.959781 0.959781| 164.031405 164.031405|
|
||
| 41| 164.765199 164.765199| -0.763929 -0.763929| 0.959743 0.959743| 164.032023 164.032023|
|
||
| 42| 164.765199 164.765199| -0.763929 -0.763929| 0.959743 0.959743| 164.032023 164.032023|
|
||
| 43| 164.767434 164.767434| -0.763705 -0.763705| 0.959687 0.959687| 164.034516 164.034516|
|
||
| 44| 165.627859 165.627859| -0.803363 -0.803363| 0.957680 0.957680| 164.858495 164.858495|
|
||
| 45| 165.627859 165.627859| -0.803363 -0.803363| 0.957680 0.957680| 164.858495 164.858495|
|
||
| 46| 165.627883 165.627883| -0.802529 -0.802529| 0.957173 0.957173| 164.859724 164.859724|
|
||
| 47| 165.627883 165.627883| -0.802529 -0.802529| 0.957173 0.957173| 164.859724 164.859724|
|
||
| 48| 165.627884 165.627884| -0.802913 -0.802913| 0.957664 0.957664| 164.858963 164.858963|
|
||
| 49| 165.627884 165.627884| -0.802913 -0.802913| 0.957664 0.957664| 164.858963 164.858963|
|
||
| 50| 165.630070 165.630070| -0.801906 -0.801906| 0.957318 0.957318| 164.862391 164.862391|
|
||
| 51| 220.979503 220.979503| -2.231536 -2.231536| 0.867484 0.867484| 219.043681 219.043681|
|
||
| 52| 220.979503 220.979503| -2.231536 -2.231536| 0.867484 0.867484| 219.043681 219.043681|
|
||
| 53| 220.979544 220.979544| -2.220013 -2.220013| 0.857656 0.857656| 219.075536 219.075536|
|
||
| 54| 220.979544 220.979544| -2.220013 -2.220013| 0.857656 0.857656| 219.075536 219.075536|
|
||
| 55| 221.013516 221.013516| -2.224238 -2.224238| 0.864986 0.864986| 219.089581 219.089581|
|
||
| 56| 222.180703 222.180703| -2.325730 -2.325730| 0.860959 0.860959| 220.178346 220.178346|
|
||
| 57| 222.180703 222.180703| -2.325730 -2.325730| 0.860959 0.860959| 220.178346 220.178346|
|
||
| 58| 222.180726 222.180726| -2.316933 -2.316933| 0.860041 0.860041| 220.188068 220.188068|
|
||
| 59| 222.180726 222.180726| -2.316933 -2.316933| 0.860041 0.860041| 220.188068 220.188068|
|
||
| 60| 222.214270 222.214270| -2.326198 -2.326198| 0.837112 0.837112| 220.266982 220.266982|
|
||
| 61| 262.312940 262.312940| -2.755904 -2.755904| 0.882326 0.882326| 259.881335 259.881335|
|
||
| 62| 263.647194 263.647194| -1.961658 -1.961658| 0.917638 0.917638| 261.847101 261.847101|
|
||
| 63| 263.951330 263.951330| -1.706697 -1.706697| 0.928495 0.928495| 262.366670 262.366670|
|
||
| 64| 263.951330 263.951330| -1.706697 -1.706697| 0.928495 0.928495| 262.366670 262.366670|
|
||
| 65| 264.100818 264.100818| -2.601407 -2.601407| 0.895116 0.895116| 261.772258 261.772258|
|
||
| 66| 265.130809 265.130809| -1.775316 -1.775316| 0.925725 0.925725| 263.487355 263.487355|
|
||
| 67| 265.130809 265.130809| -1.775316 -1.775316| 0.925725 0.925725| 263.487355 263.487355|
|
||
| 68| 265.773540 265.773540| -1.856877 -1.856877| 0.920970 0.920970| 264.063411 264.063411|
|
||
| 69| 608.953972 608.953972| -0.932643 -0.932643| 0.967708 0.967708| 608.051446 608.051446|
|
||
| 70| 612.108126 612.108126| -1.056071 -1.056071| 0.958423 0.958423| 611.095963 611.095963|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.590091 eV
|
||
UG0W0 LUMO energy: 0.519072 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109163 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028217 au
|
||
RPA@UG0W0 correlation energy: -0.028310 au
|
||
GM@UG0W0 total energy : -1.054055 au
|
||
GM@UG0W0 correlation energy: -0.054148 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.370260 | 10.075301 |
|
||
| 2 | 0.370337 | 10.077396 |
|
||
| 3 | 0.480440 | 13.073450 |
|
||
| 4 | 0.481094 | 13.091239 |
|
||
| 5 | 0.582160 | 15.841378 |
|
||
| 6 | 0.591186 | 16.086996 |
|
||
| 7 | 0.606112 | 16.493155 |
|
||
| 8 | 0.606112 | 16.493155 |
|
||
| 9 | 0.611353 | 16.635768 |
|
||
| 10 | 0.611353 | 16.635768 |
|
||
| 11 | 0.713465 | 19.414384 |
|
||
| 12 | 0.714482 | 19.442048 |
|
||
| 13 | 0.883843 | 24.050591 |
|
||
| 14 | 0.883843 | 24.050591 |
|
||
| 15 | 0.883864 | 24.051158 |
|
||
| 16 | 0.883864 | 24.051158 |
|
||
| 17 | 0.886006 | 24.109441 |
|
||
| 18 | 0.886483 | 24.122429 |
|
||
| 19 | 1.246801 | 33.927186 |
|
||
| 20 | 1.246824 | 33.927819 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.353357 0.124861 0.030827
|
||
3 -0.000000 -0.000000 0.156099 0.024367 0.007805
|
||
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.227094 1.505760 0.584395
|
||
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 0.000000 0.000000 0.000000
|
||
9 -0.616539 1.184415 -0.000000 1.782960 0.726679
|
||
10 -1.184415 -0.616539 0.000000 1.782960 0.726679
|
||
11 -0.000000 0.000000 0.410549 0.168551 0.080170
|
||
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.015384 -0.002822 0.000000 0.000245 0.000144
|
||
14 -0.002822 0.015384 0.000000 0.000245 0.000144
|
||
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 0.036154 0.001307 0.000772
|
||
19 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
20 -0.000000 -0.000000 0.009575 0.000092 0.000076
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.075301 eV f = 0.0000 <S**2> = 0.2660
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697348
|
||
1A -> 3A = -0.106970
|
||
1B -> 2B = -0.697348
|
||
1B -> 3B = -0.106970
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.077396 eV f = 0.0308 <S**2> = 0.2764
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697907
|
||
1B -> 2B = -0.697907
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.073450 eV f = 0.0078 <S**2> = 0.9531
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.694997
|
||
1B -> 3B = -0.694997
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.091239 eV f = 0.0000 <S**2> = 0.9527
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.103765
|
||
1A -> 3A = -0.694070
|
||
1B -> 2B = 0.103765
|
||
1B -> 3B = -0.694070
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.841378 eV f = 0.5844 <S**2> = 0.9192
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.461107
|
||
1A -> 7A = 0.496870
|
||
1A -> 10A = -0.183748
|
||
1B -> 4B = 0.461107
|
||
1B -> 7B = 0.496870
|
||
1B -> 10B = -0.183748
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.086996 eV f = 0.0000 <S**2> = 0.9159
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.474259
|
||
1A -> 7A = -0.486003
|
||
1A -> 10A = 0.183566
|
||
1B -> 4B = 0.474259
|
||
1B -> 7B = 0.486003
|
||
1B -> 10B = -0.183566
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.493155 eV f = 0.0000 <S**2> = 1.0006
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.642898
|
||
1A -> 6A = -0.292085
|
||
1B -> 5B = -0.652385
|
||
1B -> 6B = -0.270233
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.493155 eV f = 0.0000 <S**2> = 1.0006
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.292085
|
||
1A -> 6A = -0.642898
|
||
1B -> 5B = -0.270233
|
||
1B -> 6B = 0.652385
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.635768 eV f = 0.7267 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.622397
|
||
1A -> 6A = 0.333241
|
||
1B -> 5B = -0.668453
|
||
1B -> 6B = -0.227153
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.635768 eV f = 0.7267 <S**2> = 0.9997
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.333241
|
||
1A -> 6A = -0.622397
|
||
1B -> 5B = 0.227153
|
||
1B -> 6B = -0.668453
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.414384 eV f = 0.0802 <S**2> = 0.8734
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.532556
|
||
1A -> 7A = -0.442755
|
||
1A -> 10A = 0.137016
|
||
1B -> 4B = 0.532556
|
||
1B -> 7B = -0.442755
|
||
1B -> 10B = 0.137016
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.442048 eV f = 0.0000 <S**2> = 0.8770
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.521036
|
||
1A -> 7A = -0.453876
|
||
1A -> 10A = 0.144455
|
||
1B -> 4B = -0.521036
|
||
1B -> 7B = 0.453876
|
||
1B -> 10B = -0.144455
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.050591 eV f = 0.0001 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.378628
|
||
1A -> 9A = -0.596432
|
||
1B -> 8B = -0.705419
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.050591 eV f = 0.0001 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.596432
|
||
1A -> 9A = -0.378628
|
||
1B -> 9B = -0.705419
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.051158 eV f = 0.0000 <S**2> = 0.9994
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.447043
|
||
1A -> 9A = 0.547225
|
||
1B -> 8B = -0.705123
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.051158 eV f = 0.0000 <S**2> = 0.9994
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.547225
|
||
1A -> 9A = -0.447043
|
||
1B -> 9B = 0.705123
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.109441 eV f = 0.0000 <S**2> = 1.0026
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.230585
|
||
1A -> 10A = 0.665631
|
||
1B -> 7B = -0.230585
|
||
1B -> 10B = -0.665631
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.122429 eV f = 0.0008 <S**2> = 0.9911
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.225810
|
||
1A -> 10A = 0.667207
|
||
1B -> 7B = 0.225810
|
||
1B -> 10B = 0.667207
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.927186 eV f = 0.0000 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704396
|
||
1B -> 11B = -0.704396
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.927819 eV f = 0.0001 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704366
|
||
1B -> 11B = -0.704366
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.157692
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9999067524
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.510 seconds
|
||
|
||
Total CPU time for QuAcK = 18.525 seconds
|
||
|