2388 lines
160 KiB
Plaintext
2388 lines
160 KiB
Plaintext
|
|
******************************************************************************************
|
|
* QuAcK QuAcK QuAcK *
|
|
* __ __ __ __ __ __ __ __ __ *
|
|
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
|
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
|
*|--------------------------------------------------------------------------------------|*
|
|
******************************************************************************************
|
|
|
|
----------------------
|
|
Number of atoms 2
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of spin-up electron 9
|
|
Number of spin-down electron 9
|
|
Total number of electron 18
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of core electron 0
|
|
Number of Rydberg electron 0
|
|
----------------------
|
|
|
|
------------------
|
|
Molecular geometry
|
|
------------------
|
|
Atom n. 1
|
|
Z = 1.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 -0.0248978300
|
|
Atom n. 2
|
|
Z = 17.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 2.3848314000
|
|
|
|
------------------
|
|
Nuclear repulsion energy = 7.0547345272
|
|
------------------
|
|
|
|
Gaussian basis set
|
|
------------------
|
|
Atom n. 1
|
|
number of shells 9
|
|
------------------
|
|
s-type shell with K = 3
|
|
Exponents Contraction
|
|
33.8700000000 0.0060680000
|
|
5.0950000000 0.0453080000
|
|
1.1590000000 0.2028220000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.3258000000 1.0000000000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.1027000000 1.0000000000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.0252600000 1.0000000000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
1.4070000000 1.0000000000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
0.3880000000 1.0000000000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
0.1020000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
1.0570000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
0.2470000000 1.0000000000
|
|
------------------
|
|
Atom n. 2
|
|
number of shells 16
|
|
------------------
|
|
s-type shell with K = 13
|
|
Exponents Contraction
|
|
**************** 0.0000492970
|
|
68330.0000000000 0.0003830290
|
|
15550.0000000000 0.0020085400
|
|
4405.0000000000 0.0083855800
|
|
1439.0000000000 0.0294703000
|
|
520.4000000000 0.0878325000
|
|
203.1000000000 0.2114730000
|
|
83.9600000000 0.3653640000
|
|
36.2000000000 0.3408840000
|
|
15.8300000000 0.1021330000
|
|
6.3340000000 0.0031167500
|
|
2.6940000000 0.0010575100
|
|
0.4313000000 0.0001561360
|
|
s-type shell with K = 13
|
|
Exponents Contraction
|
|
**************** -0.0000138304
|
|
68330.0000000000 -0.0001072790
|
|
15550.0000000000 -0.0005650830
|
|
4405.0000000000 -0.0023613500
|
|
1439.0000000000 -0.0084588600
|
|
520.4000000000 -0.0259638000
|
|
203.1000000000 -0.0686362000
|
|
83.9600000000 -0.1418740000
|
|
36.2000000000 -0.1993190000
|
|
15.8300000000 -0.0195662000
|
|
6.3340000000 0.4997410000
|
|
2.6940000000 0.5637360000
|
|
0.4313000000 -0.0083509100
|
|
s-type shell with K = 13
|
|
Exponents Contraction
|
|
**************** 0.0000041855
|
|
68330.0000000000 0.0000324395
|
|
15550.0000000000 0.0001711050
|
|
4405.0000000000 0.0007141760
|
|
1439.0000000000 0.0025670500
|
|
520.4000000000 0.0078855200
|
|
203.1000000000 0.0210867000
|
|
83.9600000000 0.0442264000
|
|
36.2000000000 0.0651670000
|
|
15.8300000000 0.0060301200
|
|
6.3340000000 -0.2064950000
|
|
2.6940000000 -0.4058710000
|
|
0.4313000000 0.7256610000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.9768000000 1.0000000000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.1625000000 1.0000000000
|
|
s-type shell with K = 1
|
|
Exponents Contraction
|
|
0.0591000000 1.0000000000
|
|
p-type shell with K = 7
|
|
Exponents Contraction
|
|
663.3000000000 0.0024044800
|
|
156.8000000000 0.0192148000
|
|
49.9800000000 0.0885097000
|
|
18.4200000000 0.2560200000
|
|
7.2400000000 0.4369270000
|
|
2.9220000000 0.3503340000
|
|
0.3818000000 -0.0045842300
|
|
p-type shell with K = 7
|
|
Exponents Contraction
|
|
663.3000000000 -0.0006521450
|
|
156.8000000000 -0.0051944500
|
|
49.9800000000 -0.0246938000
|
|
18.4200000000 -0.0728167000
|
|
7.2400000000 -0.1340300000
|
|
2.9220000000 -0.0947742000
|
|
0.3818000000 0.5646670000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
1.0220000000 1.0000000000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
0.1301000000 1.0000000000
|
|
p-type shell with K = 1
|
|
Exponents Contraction
|
|
0.0419000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
1.0460000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
0.3440000000 1.0000000000
|
|
d-type shell with K = 1
|
|
Exponents Contraction
|
|
0.1350000000 1.0000000000
|
|
f-type shell with K = 1
|
|
Exponents Contraction
|
|
0.7060000000 1.0000000000
|
|
f-type shell with K = 1
|
|
Exponents Contraction
|
|
0.3120000000 1.0000000000
|
|
------------------
|
|
Number of shells 25
|
|
------------------
|
|
|
|
------------------
|
|
Number of basis functions 84
|
|
------------------
|
|
|
|
|
|
Nuclear Coordinates (Angstrom)
|
|
------------------------------
|
|
|
|
-----------------------------------------------------------------------
|
|
Center Atomic Element Coordinates (Angstroms)
|
|
Number X Y Z
|
|
-----------------------------------------------------------------------
|
|
1 1 H 0.000000 0.000000 -0.013175
|
|
2 17 Cl 0.000000 0.000000 1.261999
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Nuclear repulsion :
|
|
7.05473401598
|
|
|
|
Atomic Basis set
|
|
----------------
|
|
|
|
-----------------------------------------------------------------------
|
|
# Angular Coordinates (Bohr) Exponents Coefficients
|
|
Momentum X Y Z
|
|
-----------------------------------------------------------------------
|
|
1-4 S 0.0000 0.0000 -0.0249 3.38700000e+01 6.06800000e-03
|
|
5.09500000e+00 4.53080000e-02
|
|
1.15900000e+00 2.02822000e-01
|
|
|
|
3.25800000e-01 1.00000000e+00
|
|
|
|
1.02700000e-01 1.00000000e+00
|
|
|
|
2.52600000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
5-13 P 0.0000 0.0000 -0.0249 1.40700000e+00 1.00000000e+00
|
|
|
|
3.88000000e-01 1.00000000e+00
|
|
|
|
1.02000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
14-25 D 0.0000 0.0000 -0.0249 1.05700000e+00 1.00000000e+00
|
|
|
|
2.47000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
26-31 S 0.0000 0.0000 2.3848 4.56100000e+05 4.92970000e-05
|
|
6.83300000e+04 3.83029000e-04
|
|
1.55500000e+04 2.00854000e-03
|
|
4.40500000e+03 8.38558000e-03
|
|
1.43900000e+03 2.94703000e-02
|
|
5.20400000e+02 8.78325000e-02
|
|
2.03100000e+02 2.11473000e-01
|
|
8.39600000e+01 3.65364000e-01
|
|
3.62000000e+01 3.40884000e-01
|
|
1.58300000e+01 1.02133000e-01
|
|
6.33400000e+00 3.11675000e-03
|
|
2.69400000e+00 1.05751000e-03
|
|
4.31300000e-01 1.56136000e-04
|
|
|
|
4.56100000e+05 -1.38304000e-05
|
|
6.83300000e+04 -1.07279000e-04
|
|
1.55500000e+04 -5.65083000e-04
|
|
4.40500000e+03 -2.36135000e-03
|
|
1.43900000e+03 -8.45886000e-03
|
|
5.20400000e+02 -2.59638000e-02
|
|
2.03100000e+02 -6.86362000e-02
|
|
8.39600000e+01 -1.41874000e-01
|
|
3.62000000e+01 -1.99319000e-01
|
|
1.58300000e+01 -1.95662000e-02
|
|
6.33400000e+00 4.99741000e-01
|
|
2.69400000e+00 5.63736000e-01
|
|
4.31300000e-01 -8.35091000e-03
|
|
|
|
4.56100000e+05 4.18546000e-06
|
|
6.83300000e+04 3.24395000e-05
|
|
1.55500000e+04 1.71105000e-04
|
|
4.40500000e+03 7.14176000e-04
|
|
1.43900000e+03 2.56705000e-03
|
|
5.20400000e+02 7.88552000e-03
|
|
2.03100000e+02 2.10867000e-02
|
|
8.39600000e+01 4.42264000e-02
|
|
3.62000000e+01 6.51670000e-02
|
|
1.58300000e+01 6.03012000e-03
|
|
6.33400000e+00 -2.06495000e-01
|
|
2.69400000e+00 -4.05871000e-01
|
|
4.31300000e-01 7.25661000e-01
|
|
|
|
9.76800000e-01 1.00000000e+00
|
|
|
|
1.62500000e-01 1.00000000e+00
|
|
|
|
5.91000000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
32-46 P 0.0000 0.0000 2.3848 6.63300000e+02 2.40448000e-03
|
|
1.56800000e+02 1.92148000e-02
|
|
4.99800000e+01 8.85097000e-02
|
|
1.84200000e+01 2.56020000e-01
|
|
7.24000000e+00 4.36927000e-01
|
|
2.92200000e+00 3.50334000e-01
|
|
3.81800000e-01 -4.58423000e-03
|
|
|
|
6.63300000e+02 -6.52145000e-04
|
|
1.56800000e+02 -5.19445000e-03
|
|
4.99800000e+01 -2.46938000e-02
|
|
1.84200000e+01 -7.28167000e-02
|
|
7.24000000e+00 -1.34030000e-01
|
|
2.92200000e+00 -9.47742000e-02
|
|
3.81800000e-01 5.64667000e-01
|
|
|
|
1.02200000e+00 1.00000000e+00
|
|
|
|
1.30100000e-01 1.00000000e+00
|
|
|
|
4.19000000e-02 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
47-64 D 0.0000 0.0000 2.3848 1.04600000e+00 1.00000000e+00
|
|
|
|
3.44000000e-01 1.00000000e+00
|
|
|
|
1.35000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
65-84 F 0.0000 0.0000 2.3848 7.06000000e-01 1.00000000e+00
|
|
|
|
3.12000000e-01 1.00000000e+00
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
|
|
325 significant shell pairs computed in 0.241929 seconds
|
|
1
|
|
2
|
|
3
|
|
4
|
|
7
|
|
10
|
|
13
|
|
19
|
|
25
|
|
26
|
|
27
|
|
28
|
|
29
|
|
30
|
|
31
|
|
34
|
|
37
|
|
40
|
|
43
|
|
46
|
|
52
|
|
58
|
|
64
|
|
74
|
|
Computed ERIs in 8.729932 seconds
|
|
Scaling integrals by 1.0000000000000000
|
|
|
|
Total CPU time for reading integrals = 2.184 seconds
|
|
|
|
|
|
************************************************
|
|
| Restricted Hartree-Fock calculation |
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------
|
|
| RHF calculation |
|
|
----------------------------------------------------
|
|
| # | HF energy | Conv | HL Gap |
|
|
----------------------------------------------------
|
|
| 1 | -399.6443108764 | 1.784834 | 0.017376 |
|
|
| 2 | -477.8451360449 | 2.424661 | 0.140157 |
|
|
| 3 | -462.9890740125 | 0.862634 | 0.252750 |
|
|
| 4 | -464.1573093232 | 0.370736 | 0.458484 |
|
|
| 5 | -461.3719190822 | 0.103077 | 0.505098 |
|
|
| 6 | -460.1886261414 | 0.008824 | 0.505563 |
|
|
| 7 | -460.1135845444 | 0.000705 | 0.506115 |
|
|
| 8 | -460.1078718032 | 0.000045 | 0.506163 |
|
|
| 9 | -460.1079566268 | 0.000013 | 0.506166 |
|
|
| 10 | -460.1079610423 | 0.000005 | 0.506167 |
|
|
| 11 | -460.1079617634 | 0.000001 | 0.506167 |
|
|
| 12 | -460.1079576115 | 0.000000 | 0.506167 |
|
|
| 13 | -460.1079580408 | 0.000000 | 0.506167 |
|
|
----------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
Summary
|
|
-----------------------------------------
|
|
One-electron energy = -649.8254047789
|
|
Kinetic energy = 460.0663243049
|
|
Potential energy = -1109.8917290838
|
|
-----------------------------------------
|
|
Two-electron energy = 182.6627122109
|
|
Coulomb energy = 210.5540564848
|
|
Exchange energy = -27.8913442738
|
|
-----------------------------------------
|
|
Electronic energy = -467.1626925680
|
|
Nuclear repulsion = 7.0547345272
|
|
Hartree-Fock energy = -460.1079580408
|
|
-----------------------------------------
|
|
HF HOMO energy (eV) = -12.981275
|
|
HF LUMO energy (eV) = 0.792223
|
|
HF HOMO-LUMO gap (eV) = 13.773498
|
|
-----------------------------------------
|
|
|
|
---------------------------------------
|
|
MO coefficients
|
|
---------------------------------------
|
|
1 2 3 4 5
|
|
1 0.00000721 0.00069890 0.00158317 0.00000000 0.00000000
|
|
2 -0.00007070 0.00160721 0.00144783 0.00000000 0.00000000
|
|
3 -0.00019407 0.00051231 0.00506631 0.00000000 0.00000000
|
|
4 -0.00001771 0.00028122 0.00002634 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.00000105 0.00000715
|
|
6 0.00000000 0.00000000 0.00000000 0.00000715 0.00000105
|
|
7 -0.00000342 0.00008975 -0.00005514 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00004858 -0.00032922
|
|
9 0.00000000 0.00000000 0.00000000 -0.00032922 -0.00004858
|
|
10 -0.00002973 0.00037329 0.00018833 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00002867 -0.00019432
|
|
12 0.00000000 0.00000000 0.00000000 -0.00019432 -0.00002867
|
|
13 -0.00005696 0.00019561 0.00156326 0.00000000 0.00000000
|
|
14 0.00000376 -0.00005920 0.00001701 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00000553 0.00003747
|
|
17 0.00000376 -0.00005920 0.00001701 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00003747 0.00000553
|
|
19 0.00000256 -0.00021022 -0.00031554 0.00000000 0.00000000
|
|
20 0.00000827 -0.00009823 0.00010230 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00003448 -0.00023367
|
|
23 0.00000827 -0.00009823 0.00010230 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -0.00023367 -0.00003448
|
|
25 0.00000058 -0.00007910 0.00008619 0.00000000 0.00000000
|
|
26 0.99998346 -0.00042835 -0.00014857 0.00000000 0.00000000
|
|
27 -0.00017513 0.99611806 -0.00404431 0.00000000 0.00000000
|
|
28 -0.00050017 -0.00866668 0.00269590 0.00000000 0.00000000
|
|
29 -0.00048420 0.08648058 -0.00038892 0.00000000 0.00000000
|
|
30 0.00041988 -0.02303105 0.00180096 0.00000000 0.00000000
|
|
31 0.00014314 -0.00277680 -0.00011640 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.14670916 -0.99428513
|
|
33 0.00000000 0.00000000 0.00000000 -0.99428513 -0.14670916
|
|
34 -0.00015942 -0.00392674 -1.00523446 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00228943 -0.01551607
|
|
36 0.00000000 0.00000000 0.00000000 -0.01551607 -0.00228943
|
|
37 -0.00033446 -0.00097429 -0.02040288 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00812643 -0.05507490
|
|
39 0.00000000 0.00000000 0.00000000 -0.05507490 -0.00812643
|
|
40 0.00009547 -0.00081400 -0.05748637 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 -0.00009714 0.00065835
|
|
42 0.00000000 0.00000000 0.00000000 0.00065835 0.00009714
|
|
43 -0.00015459 0.00021907 0.00433171 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000781 -0.00005294
|
|
45 0.00000000 0.00000000 0.00000000 -0.00005294 -0.00000781
|
|
46 -0.00000924 0.00010626 0.00006736 0.00000000 0.00000000
|
|
47 0.00009297 0.00276528 -0.00124502 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 -0.00008093 0.00054847
|
|
50 0.00009297 0.00276528 -0.00124502 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00054847 0.00008093
|
|
52 0.00010080 0.00376524 -0.00015246 0.00000000 0.00000000
|
|
53 -0.00007924 0.00879672 -0.00155358 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00007676 -0.00052019
|
|
56 -0.00007924 0.00879672 -0.00155358 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.00052019 -0.00007676
|
|
58 -0.00004902 0.00751742 -0.00203702 0.00000000 0.00000000
|
|
59 -0.00005451 0.00264885 -0.00105370 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000370 -0.00002509
|
|
62 -0.00005451 0.00264885 -0.00105370 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 -0.00002509 -0.00000370
|
|
64 -0.00001473 0.00257364 -0.00250347 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 -0.00072385 0.00490569
|
|
66 0.00000000 0.00000000 0.00000000 0.00219389 0.00032371
|
|
67 0.00001958 0.00035422 0.00321492 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 -0.00032371 0.00219389
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -0.00027255 0.00184716
|
|
71 0.00000000 0.00000000 0.00000000 0.00490569 0.00072385
|
|
72 0.00001958 0.00035422 0.00321492 0.00000000 0.00000000
|
|
73 0.00000000 0.00000000 0.00000000 0.00184716 0.00027255
|
|
74 0.00004585 0.00040513 0.00564248 0.00000000 0.00000000
|
|
75 0.00000000 0.00000000 0.00000000 0.00007096 -0.00048089
|
|
76 0.00000000 0.00000000 0.00000000 -0.00021506 -0.00003173
|
|
77 0.00003772 -0.00002219 -0.00064468 0.00000000 0.00000000
|
|
78 0.00000000 0.00000000 0.00000000 0.00003173 -0.00021506
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 0.00000000 0.00000000 -0.00002669 0.00018089
|
|
81 0.00000000 0.00000000 0.00000000 -0.00048089 -0.00007096
|
|
82 0.00003772 -0.00002219 -0.00064468 0.00000000 0.00000000
|
|
83 0.00000000 0.00000000 0.00000000 0.00018089 0.00002669
|
|
84 0.00005540 0.00066683 0.00011741 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.36502003 0.66266354 0.00000000 0.00000000 0.00627958
|
|
2 0.10298473 0.24438416 0.00000000 0.00000000 0.16321257
|
|
3 0.02945611 0.08105692 0.00000000 0.00000000 1.26168180
|
|
4 0.00007670 0.00158179 0.00000000 0.00000000 2.00175804
|
|
5 0.00000000 0.00000000 -0.00023694 -0.00657505 0.00000000
|
|
6 0.00000000 0.00000000 0.00657505 -0.00023694 0.00000000
|
|
7 0.01154788 0.01335585 0.00000000 0.00000000 -0.00690410
|
|
8 0.00000000 0.00000000 -0.00072384 -0.02008664 0.00000000
|
|
9 0.00000000 0.00000000 0.02008664 -0.00072384 0.00000000
|
|
10 0.01758076 0.01675493 0.00000000 0.00000000 0.07950527
|
|
11 0.00000000 0.00000000 -0.00049613 -0.01376778 0.00000000
|
|
12 0.00000000 0.00000000 0.01376778 -0.00049613 0.00000000
|
|
13 0.00464791 -0.00366246 0.00000000 0.00000000 0.41655306
|
|
14 0.00027624 0.00067507 0.00000000 0.00000000 -0.00396040
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00011414 -0.00316742 0.00000000
|
|
17 0.00027624 0.00067507 0.00000000 0.00000000 -0.00396040
|
|
18 0.00000000 0.00000000 0.00316742 -0.00011414 0.00000000
|
|
19 0.00491691 0.00521415 0.00000000 0.00000000 0.00118375
|
|
20 0.00059994 0.00442302 0.00000000 0.00000000 -0.01974799
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00010659 -0.00295797 0.00000000
|
|
23 0.00059994 0.00442302 0.00000000 0.00000000 -0.01974799
|
|
24 0.00000000 0.00000000 0.00295797 -0.00010659 0.00000000
|
|
25 0.00101232 -0.00047641 0.00000000 0.00000000 0.04692080
|
|
26 -0.00188557 0.00051701 0.00000000 0.00000000 0.00924692
|
|
27 -0.02042275 -0.00219168 0.00000000 0.00000000 0.06147615
|
|
28 0.88724719 -0.28933464 0.00000000 0.00000000 0.00238041
|
|
29 0.07874037 -0.03259990 0.00000000 0.00000000 0.02135118
|
|
30 0.28690641 -0.17802943 0.00000000 0.00000000 -0.48023747
|
|
31 0.00894333 -0.02882361 0.00000000 0.00000000 -2.40699532
|
|
32 0.00000000 0.00000000 0.00200450 0.05562534 0.00000000
|
|
33 0.00000000 0.00000000 -0.05562534 0.00200450 0.00000000
|
|
34 0.02172236 0.06999575 0.00000000 0.00000000 0.06720570
|
|
35 0.00000000 0.00000000 -0.02813010 -0.78061488 0.00000000
|
|
36 0.00000000 0.00000000 0.78061488 -0.02813010 0.00000000
|
|
37 -0.03977066 -0.56078610 0.00000000 0.00000000 0.33882718
|
|
38 0.00000000 0.00000000 -0.01045179 -0.29003887 0.00000000
|
|
39 0.00000000 0.00000000 0.29003887 -0.01045179 0.00000000
|
|
40 -0.03151266 -0.23552151 0.00000000 0.00000000 -0.00261395
|
|
41 0.00000000 0.00000000 -0.01049957 -0.29136492 0.00000000
|
|
42 0.00000000 0.00000000 0.29136492 -0.01049957 0.00000000
|
|
43 0.00486350 -0.14863672 0.00000000 0.00000000 0.56885511
|
|
44 0.00000000 0.00000000 -0.00091115 -0.02528444 0.00000000
|
|
45 0.00000000 0.00000000 0.02528444 -0.00091115 0.00000000
|
|
46 0.00181410 -0.00195845 0.00000000 0.00000000 0.51731453
|
|
47 0.00145548 -0.02246216 0.00000000 0.00000000 -0.00227072
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00021933 0.00608632 0.00000000
|
|
50 0.00145548 -0.02246216 0.00000000 0.00000000 -0.00227072
|
|
51 0.00000000 0.00000000 -0.00608632 0.00021933 0.00000000
|
|
52 0.02391717 0.04096378 0.00000000 0.00000000 -0.00228666
|
|
53 0.01133519 -0.02480918 0.00000000 0.00000000 0.05029514
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00030439 0.00844689 0.00000000
|
|
56 0.01133519 -0.02480918 0.00000000 0.00000000 0.05029514
|
|
57 0.00000000 0.00000000 -0.00844689 0.00030439 0.00000000
|
|
58 0.02629998 0.03398468 0.00000000 0.00000000 -0.00537009
|
|
59 -0.00052996 -0.00600081 0.00000000 0.00000000 0.21354977
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00008556 0.00237439 0.00000000
|
|
62 -0.00052996 -0.00600081 0.00000000 0.00000000 0.21354977
|
|
63 0.00000000 0.00000000 -0.00237439 0.00008556 0.00000000
|
|
64 -0.00981873 0.00431569 0.00000000 0.00000000 0.04286686
|
|
65 0.00000000 0.00000000 -0.00138233 -0.03835993 0.00000000
|
|
66 0.00000000 0.00000000 0.01715508 -0.00061820 0.00000000
|
|
67 -0.00065885 -0.01066815 0.00000000 0.00000000 -0.01428718
|
|
68 0.00000000 0.00000000 -0.00061820 -0.01715508 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -0.00085566 -0.02374470 0.00000000
|
|
71 0.00000000 0.00000000 0.03835993 -0.00138233 0.00000000
|
|
72 -0.00065885 -0.01066815 0.00000000 0.00000000 -0.01428718
|
|
73 0.00000000 0.00000000 0.02374470 -0.00085566 0.00000000
|
|
74 -0.01603234 -0.05551873 0.00000000 0.00000000 -0.02376522
|
|
75 0.00000000 0.00000000 -0.00147594 -0.04095763 0.00000000
|
|
76 0.00000000 0.00000000 0.01831681 -0.00066006 0.00000000
|
|
77 -0.00210563 -0.01460912 0.00000000 0.00000000 -0.02761743
|
|
78 0.00000000 0.00000000 -0.00066006 -0.01831681 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 0.00000000 -0.00082292 -0.02283618 0.00000000
|
|
81 0.00000000 0.00000000 0.04095763 -0.00147594 0.00000000
|
|
82 -0.00210563 -0.01460912 0.00000000 0.00000000 -0.02761743
|
|
83 0.00000000 0.00000000 0.02283618 -0.00082292 0.00000000
|
|
84 -0.00392792 -0.03362587 0.00000000 0.00000000 -0.01334809
|
|
11 12 13 14 15
|
|
1 -0.04032762 0.00000000 0.00000000 -0.28003273 0.04847841
|
|
2 -0.01563619 0.00000000 0.00000000 0.64198240 -0.49531304
|
|
3 4.22947318 0.00000000 0.00000000 3.16149377 2.27025766
|
|
4 0.29762717 0.00000000 0.00000000 1.99798637 1.47060042
|
|
5 0.00000000 0.00003153 -0.00080140 0.00000000 0.00000000
|
|
6 0.00000000 0.00080140 0.00003153 0.00000000 0.00000000
|
|
7 -0.00093295 0.00000000 0.00000000 -0.00315719 0.00315121
|
|
8 0.00000000 -0.00093438 0.02374777 0.00000000 0.00000000
|
|
9 0.00000000 -0.02374777 -0.00093438 0.00000000 0.00000000
|
|
10 0.02116677 0.00000000 0.00000000 0.33735543 0.02990247
|
|
11 0.00000000 -0.00578071 0.14692055 0.00000000 0.00000000
|
|
12 0.00000000 -0.14692055 -0.00578071 0.00000000 0.00000000
|
|
13 0.98716964 0.00000000 0.00000000 2.16027897 -0.57611317
|
|
14 -0.01904501 0.00000000 0.00000000 0.00023404 -0.03008907
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00003586 -0.00091152 0.00000000 0.00000000
|
|
17 -0.01904501 0.00000000 0.00000000 0.00023404 -0.03008907
|
|
18 0.00000000 0.00091152 0.00003586 0.00000000 0.00000000
|
|
19 -0.02683258 0.00000000 0.00000000 0.01937589 -0.01943088
|
|
20 -0.17728445 0.00000000 0.00000000 0.13118962 -0.41215910
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00199239 0.05063799 0.00000000 0.00000000
|
|
23 -0.17728445 0.00000000 0.00000000 0.13118962 -0.41215910
|
|
24 0.00000000 -0.05063799 -0.00199239 0.00000000 0.00000000
|
|
25 -0.21942837 0.00000000 0.00000000 0.36061005 -0.37357776
|
|
26 -0.01346351 0.00000000 0.00000000 0.01528032 0.03600074
|
|
27 -0.09615670 0.00000000 0.00000000 0.11349038 0.25991201
|
|
28 -0.28601746 0.00000000 0.00000000 0.46557332 0.63926905
|
|
29 -0.08733892 0.00000000 0.00000000 0.10525999 0.08790698
|
|
30 -1.39087401 0.00000000 0.00000000 -1.96832341 1.97783286
|
|
31 -0.50053644 0.00000000 0.00000000 -4.66478290 -6.50379371
|
|
32 0.00000000 -0.01603416 0.40751841 0.00000000 0.00000000
|
|
33 0.00000000 -0.40751841 -0.01603416 0.00000000 0.00000000
|
|
34 -0.14322985 0.00000000 0.00000000 0.19222620 0.17287266
|
|
35 0.00000000 -0.06303172 1.60199130 0.00000000 0.00000000
|
|
36 0.00000000 -1.60199130 -0.06303172 0.00000000 0.00000000
|
|
37 -0.60217152 0.00000000 0.00000000 0.30874934 0.76344797
|
|
38 0.00000000 0.00991616 -0.25202566 0.00000000 0.00000000
|
|
39 0.00000000 0.25202566 0.00991616 0.00000000 0.00000000
|
|
40 0.04667665 0.00000000 0.00000000 -0.18570718 -0.06101604
|
|
41 0.00000000 -0.04702711 1.19522394 0.00000000 0.00000000
|
|
42 0.00000000 -1.19522394 -0.04702711 0.00000000 0.00000000
|
|
43 0.90360170 0.00000000 0.00000000 1.77938414 0.00483644
|
|
44 0.00000000 0.05830191 -1.48178011 0.00000000 0.00000000
|
|
45 0.00000000 1.48178011 0.05830191 0.00000000 0.00000000
|
|
46 1.78774525 0.00000000 0.00000000 0.70603178 1.34185929
|
|
47 -0.01096254 0.00000000 0.00000000 0.02266539 -0.04007684
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00004132 -0.00105012 0.00000000 0.00000000
|
|
50 -0.01096254 0.00000000 0.00000000 0.02266539 -0.04007684
|
|
51 0.00000000 0.00105012 0.00004132 0.00000000 0.00000000
|
|
52 0.00745880 0.00000000 0.00000000 -0.03237080 0.02327509
|
|
53 -0.11273869 0.00000000 0.00000000 0.14548433 0.05189301
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 -0.00027352 0.00695161 0.00000000 0.00000000
|
|
56 -0.11273869 0.00000000 0.00000000 0.14548433 0.05189301
|
|
57 0.00000000 -0.00695161 -0.00027352 0.00000000 0.00000000
|
|
58 -0.06968157 0.00000000 0.00000000 -0.11136692 0.11355071
|
|
59 -0.46129435 0.00000000 0.00000000 0.30900811 1.00693483
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -0.00332783 0.08457902 0.00000000 0.00000000
|
|
62 -0.46129435 0.00000000 0.00000000 0.30900811 1.00693483
|
|
63 0.00000000 -0.08457902 -0.00332783 0.00000000 0.00000000
|
|
64 -1.03935520 0.00000000 0.00000000 -0.48992696 1.28343447
|
|
65 0.00000000 0.01341558 -0.34096541 0.00000000 0.00000000
|
|
66 0.00000000 0.15248437 0.00599963 0.00000000 0.00000000
|
|
67 0.04657539 0.00000000 0.00000000 -0.04183097 -0.05289625
|
|
68 0.00000000 0.00599963 -0.15248437 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00571346 -0.14521128 0.00000000 0.00000000
|
|
71 0.00000000 0.34096541 0.01341558 0.00000000 0.00000000
|
|
72 0.04657539 0.00000000 0.00000000 -0.04183097 -0.05289625
|
|
73 0.00000000 0.14521128 0.00571346 0.00000000 0.00000000
|
|
74 0.06159914 0.00000000 0.00000000 -0.06816145 -0.10575823
|
|
75 0.00000000 0.02064667 -0.52474833 0.00000000 0.00000000
|
|
76 0.00000000 0.23467459 0.00923347 0.00000000 0.00000000
|
|
77 -0.00037142 0.00000000 0.00000000 -0.08614433 -0.06422461
|
|
78 0.00000000 0.00923347 -0.23467459 0.00000000 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 0.01041492 -0.26470177 0.00000000 0.00000000
|
|
81 0.00000000 0.52474833 0.02064667 0.00000000 0.00000000
|
|
82 -0.00037142 0.00000000 0.00000000 -0.08614433 -0.06422461
|
|
83 0.00000000 0.26470177 0.01041492 0.00000000 0.00000000
|
|
84 0.14446595 0.00000000 0.00000000 -0.03013386 -0.15712273
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.75757969 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 1.73889933 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 8.29312377 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.71171573 0.00000000 0.00000000
|
|
5 0.01002995 0.00001000 0.00000000 0.00000000 0.00000000
|
|
6 0.00001000 -0.01002995 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.00877213 0.00000000 0.00000000
|
|
8 0.11775173 0.00011736 0.00000000 0.00000000 0.00000000
|
|
9 0.00011736 -0.11775173 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.32759379 0.00000000 0.00000000
|
|
11 2.09508837 0.00208812 0.00000000 0.00000000 0.00000000
|
|
12 0.00208812 -2.09508837 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 5.30786660 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.03404399 -0.00363926 0.00004093
|
|
15 0.00000000 0.00000000 0.00000000 -0.00004726 -0.00420226
|
|
16 -0.00509767 -0.00000508 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.03404399 0.00363926 -0.00004093
|
|
18 -0.00000508 0.00509767 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.04632252 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.50621496 0.00875287 -0.00009845
|
|
21 0.00000000 0.00000000 0.00000000 0.00011368 0.01010694
|
|
22 0.29771483 0.00029672 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.50621496 -0.00875287 0.00009845
|
|
24 0.00029672 -0.29771483 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.95237398 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -0.00944967 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 -0.08361843 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.35249573 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.09931199 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 -7.88770349 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -1.67441789 0.00000000 0.00000000
|
|
32 -0.15391963 -0.00015341 0.00000000 0.00000000 0.00000000
|
|
33 -0.00015341 0.15391963 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.63997269 0.00000000 0.00000000
|
|
35 -0.61524118 -0.00061319 0.00000000 0.00000000 0.00000000
|
|
36 -0.00061319 0.61524118 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 2.46244041 0.00000000 0.00000000
|
|
38 0.08037521 0.00008011 0.00000000 0.00000000 0.00000000
|
|
39 0.00008011 -0.08037521 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -0.38683579 0.00000000 0.00000000
|
|
41 -1.36781913 -0.00136327 0.00000000 0.00000000 0.00000000
|
|
42 -0.00136327 1.36781913 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 6.57968076 0.00000000 0.00000000
|
|
44 -0.54837879 -0.00054655 0.00000000 0.00000000 0.00000000
|
|
45 -0.00054655 0.54837879 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.49007074 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 -0.00828546 -0.12401635 0.00139485
|
|
48 0.00000000 0.00000000 0.00000000 -0.00161064 -0.14320175
|
|
49 -0.06510507 -0.00006489 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -0.00828546 0.12401635 -0.00139485
|
|
51 -0.00006489 0.06510507 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.14097130 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.15103530 0.05993146 -0.00067407
|
|
54 0.00000000 0.00000000 0.00000000 0.00077835 0.06920288
|
|
55 0.02494759 0.00002486 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.15103530 -0.05993146 0.00067407
|
|
57 0.00002486 -0.02494759 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.06193631 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -1.16539602 -0.88024933 0.00990046
|
|
60 0.00000000 0.00000000 0.00000000 -0.01143207 -1.01642437
|
|
61 0.41495912 0.00041358 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 -1.16539602 0.88024933 -0.00990046
|
|
63 0.00041358 -0.41495912 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -1.92751704 0.00000000 0.00000000
|
|
65 0.09398577 0.00009367 0.00000000 0.00000000 0.00000000
|
|
66 0.00004189 -0.04203171 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 -0.21118636 -0.00260568 0.00002931
|
|
68 0.04203171 0.00004189 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.00003384 -0.00300878
|
|
70 0.08624929 0.00008596 0.00000000 0.00000000 0.00000000
|
|
71 0.00009367 -0.09398577 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 -0.21118636 0.00260568 -0.00002931
|
|
73 0.00008596 -0.08624929 0.00000000 0.00000000 0.00000000
|
|
74 0.00000000 0.00000000 -0.46346700 0.00000000 0.00000000
|
|
75 0.24951268 0.00024868 0.00000000 0.00000000 0.00000000
|
|
76 0.00011121 -0.11158546 0.00000000 0.00000000 0.00000000
|
|
77 0.00000000 0.00000000 -0.40545261 0.01568081 -0.00017637
|
|
78 0.11158546 0.00011121 0.00000000 0.00000000 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00020365 0.01810663
|
|
80 -0.08191163 -0.00008164 0.00000000 0.00000000 0.00000000
|
|
81 0.00024868 -0.24951268 0.00000000 0.00000000 0.00000000
|
|
82 0.00000000 0.00000000 -0.40545261 -0.01568081 0.00017637
|
|
83 -0.00008164 0.08191163 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 -0.80484575 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 -0.67407960 0.00000000 0.00000000 0.64342719 0.00000000
|
|
2 -0.64053898 0.00000000 0.00000000 4.24137989 0.00000000
|
|
3 22.55281116 0.00000000 0.00000000 -7.36869847 0.00000000
|
|
4 0.99635556 0.00000000 0.00000000 0.23744069 0.00000000
|
|
5 0.00000000 0.02476493 -0.00038499 0.00000000 -0.00953908
|
|
6 0.00000000 -0.00038499 -0.02476493 0.00000000 -0.00000381
|
|
7 -0.01750297 0.00000000 0.00000000 -0.04854934 0.00000000
|
|
8 0.00000000 -0.16788029 0.00260981 0.00000000 0.04494279
|
|
9 0.00000000 0.00260981 0.16788029 0.00000000 0.00001793
|
|
10 0.02279387 0.00000000 0.00000000 0.66107442 0.00000000
|
|
11 0.00000000 -2.09250592 0.03252939 0.00000000 1.38555170
|
|
12 0.00000000 0.03252939 2.09250592 0.00000000 0.00055271
|
|
13 6.94306366 0.00000000 0.00000000 -1.74489700 0.00000000
|
|
14 -0.05885766 0.00000000 0.00000000 0.04149747 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.01919200 -0.00029835 0.00000000 -0.00528217
|
|
17 -0.05885766 0.00000000 0.00000000 0.04149747 0.00000000
|
|
18 0.00000000 -0.00029835 -0.01919200 0.00000000 -0.00000211
|
|
19 -0.08315825 0.00000000 0.00000000 0.07137059 0.00000000
|
|
20 -0.66805757 0.00000000 0.00000000 1.33682155 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.36832989 0.00572593 0.00000000 0.14385539
|
|
23 -0.66805757 0.00000000 0.00000000 1.33682155 0.00000000
|
|
24 0.00000000 0.00572593 0.36832989 0.00000000 0.00005738
|
|
25 -0.65877272 0.00000000 0.00000000 1.39600850 0.00000000
|
|
26 -0.02022495 0.00000000 0.00000000 0.00428352 0.00000000
|
|
27 -0.14163861 0.00000000 0.00000000 0.03740891 0.00000000
|
|
28 -0.25150418 0.00000000 0.00000000 0.03299883 0.00000000
|
|
29 -0.06518474 0.00000000 0.00000000 -0.09216574 0.00000000
|
|
30 -8.98803547 0.00000000 0.00000000 0.67075653 0.00000000
|
|
31 -5.93787258 0.00000000 0.00000000 1.05298086 0.00000000
|
|
32 0.00000000 -0.49957392 0.00776621 0.00000000 -1.46002504
|
|
33 0.00000000 0.00776621 0.49957392 0.00000000 -0.00058241
|
|
34 0.12067831 0.00000000 0.00000000 -0.67413706 0.00000000
|
|
35 0.00000000 -1.49060032 0.02317237 0.00000000 -4.49885944
|
|
36 0.00000000 0.02317237 1.49060032 0.00000000 -0.00179463
|
|
37 0.68251026 0.00000000 0.00000000 -1.89963824 0.00000000
|
|
38 0.00000000 0.47421405 -0.00737197 0.00000000 1.32991696
|
|
39 0.00000000 -0.00737197 -0.47421405 0.00000000 0.00053051
|
|
40 -0.19116574 0.00000000 0.00000000 0.87102233 0.00000000
|
|
41 0.00000000 -0.23231897 0.00361155 0.00000000 -4.84910063
|
|
42 0.00000000 0.00361155 0.23231897 0.00000000 -0.00193434
|
|
43 8.98202097 0.00000000 0.00000000 -2.22875834 0.00000000
|
|
44 0.00000000 0.93877086 -0.01459381 0.00000000 0.65690629
|
|
45 0.00000000 -0.01459381 -0.93877086 0.00000000 0.00026204
|
|
46 2.03937144 0.00000000 0.00000000 0.12145704 0.00000000
|
|
47 0.03552850 0.00000000 0.00000000 -0.02667185 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 -0.12659578 0.00196801 0.00000000 0.06398359
|
|
50 0.03552850 0.00000000 0.00000000 -0.02667185 0.00000000
|
|
51 0.00000000 0.00196801 0.12659578 0.00000000 0.00002552
|
|
52 -0.05157434 0.00000000 0.00000000 -0.03963801 0.00000000
|
|
53 -0.09720595 0.00000000 0.00000000 -0.07981126 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 -0.07974516 0.00123969 0.00000000 0.02383940
|
|
56 -0.09720595 0.00000000 0.00000000 -0.07981126 0.00000000
|
|
57 0.00000000 0.00123969 0.07974516 0.00000000 0.00000951
|
|
58 -0.05638238 0.00000000 0.00000000 -0.46090886 0.00000000
|
|
59 -1.77878397 0.00000000 0.00000000 1.08441768 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -1.71051165 0.02659103 0.00000000 0.93939937
|
|
62 -1.77878397 0.00000000 0.00000000 1.08441768 0.00000000
|
|
63 0.00000000 0.02659103 1.71051165 0.00000000 0.00037473
|
|
64 -4.69086332 0.00000000 0.00000000 -1.19215872 0.00000000
|
|
65 0.00000000 0.45931005 -0.00714028 0.00000000 1.26058210
|
|
66 0.00000000 -0.00319323 -0.20540970 0.00000000 0.00022488
|
|
67 -0.11596252 0.00000000 0.00000000 0.39032107 0.00000000
|
|
68 0.00000000 0.20540970 -0.00319323 0.00000000 0.56374945
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.16565013 -0.00257514 0.00000000 0.59035598
|
|
71 0.00000000 -0.00714028 -0.45931005 0.00000000 0.00050286
|
|
72 -0.11596252 0.00000000 0.00000000 0.39032107 0.00000000
|
|
73 0.00000000 -0.00257514 -0.16565013 0.00000000 0.00023550
|
|
74 -0.33102282 0.00000000 0.00000000 0.81303774 0.00000000
|
|
75 0.00000000 0.63639188 -0.00989313 0.00000000 2.18091585
|
|
76 0.00000000 -0.00442434 -0.28460310 0.00000000 0.00038907
|
|
77 -0.48774528 0.00000000 0.00000000 0.60901411 0.00000000
|
|
78 0.00000000 0.28460310 -0.00442434 0.00000000 0.97533522
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 0.52722845 -0.00819611 0.00000000 0.86797992
|
|
81 0.00000000 -0.00989313 -0.63639188 0.00000000 0.00086998
|
|
82 -0.48774528 0.00000000 0.00000000 0.60901411 0.00000000
|
|
83 0.00000000 -0.00819611 -0.52722845 0.00000000 0.00034624
|
|
84 -0.68977721 0.00000000 0.00000000 1.97974453 0.00000000
|
|
26 27 28 29 30
|
|
1 0.00000000 -0.23818809 -0.28166984 0.00000000 0.00000000
|
|
2 0.00000000 0.12606130 -1.72001930 0.00000000 0.00000000
|
|
3 0.00000000 1.76293141 -29.57274925 0.00000000 0.00000000
|
|
4 0.00000000 1.48932964 -0.50799258 0.00000000 0.00000000
|
|
5 0.00000381 0.00000000 0.00000000 -0.00937493 -0.00000107
|
|
6 -0.00953908 0.00000000 0.00000000 0.00000107 -0.00937493
|
|
7 0.00000000 -0.01753457 -0.01007893 0.00000000 0.00000000
|
|
8 -0.00001793 0.00000000 0.00000000 0.21016590 0.00002407
|
|
9 0.04494279 0.00000000 0.00000000 -0.00002407 0.21016590
|
|
10 0.00000000 0.50369293 0.71057249 0.00000000 0.00000000
|
|
11 -0.00055271 0.00000000 0.00000000 -0.97132465 -0.00011124
|
|
12 1.38555170 0.00000000 0.00000000 0.00011124 -0.97132465
|
|
13 0.00000000 0.40178732 -9.56819420 0.00000000 0.00000000
|
|
14 0.00000000 -0.02621210 -0.04809026 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000211 0.00000000 0.00000000 0.01308376 0.00000150
|
|
17 0.00000000 -0.02621210 -0.04809026 0.00000000 0.00000000
|
|
18 -0.00528217 0.00000000 0.00000000 -0.00000150 0.01308376
|
|
19 0.00000000 0.02170290 -0.00535455 0.00000000 0.00000000
|
|
20 0.00000000 -0.31430063 -1.38583783 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00005738 0.00000000 0.00000000 -1.11466951 -0.00012766
|
|
23 0.00000000 -0.31430063 -1.38583783 0.00000000 0.00000000
|
|
24 0.14385539 0.00000000 0.00000000 0.00012766 -1.11466951
|
|
25 0.00000000 0.18640673 -0.40204326 0.00000000 0.00000000
|
|
26 0.00000000 0.09241165 0.01077415 0.00000000 0.00000000
|
|
27 0.00000000 0.63403005 0.07696078 0.00000000 0.00000000
|
|
28 0.00000000 0.86649182 0.08689933 0.00000000 0.00000000
|
|
29 0.00000000 0.20842700 -0.03277019 0.00000000 0.00000000
|
|
30 0.00000000 -0.03979181 15.94542545 0.00000000 0.00000000
|
|
31 0.00000000 -8.75584233 3.91618221 0.00000000 0.00000000
|
|
32 0.00058241 0.00000000 0.00000000 -0.06160281 -0.00000706
|
|
33 -1.46002504 0.00000000 0.00000000 0.00000706 -0.06160281
|
|
34 0.00000000 0.64792617 -0.97922293 0.00000000 0.00000000
|
|
35 0.00179463 0.00000000 0.00000000 -0.28504740 -0.00003264
|
|
36 -4.49885944 0.00000000 0.00000000 0.00003264 -0.28504740
|
|
37 0.00000000 2.12091311 -2.96304576 0.00000000 0.00000000
|
|
38 -0.00053051 0.00000000 0.00000000 0.12821159 0.00001468
|
|
39 1.32991696 0.00000000 0.00000000 -0.00001468 0.12821159
|
|
40 0.00000000 -0.34149209 1.73314101 0.00000000 0.00000000
|
|
41 0.00193434 0.00000000 0.00000000 0.15348796 0.00001758
|
|
42 -4.84910063 0.00000000 0.00000000 -0.00001758 0.15348796
|
|
43 0.00000000 0.40331845 -23.59649488 0.00000000 0.00000000
|
|
44 -0.00026204 0.00000000 0.00000000 0.21692292 0.00002484
|
|
45 0.65690629 0.00000000 0.00000000 -0.00002484 0.21692292
|
|
46 0.00000000 0.77861431 -0.62264209 0.00000000 0.00000000
|
|
47 0.00000000 -0.00516432 -0.06811891 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.00002552 0.00000000 0.00000000 -0.03743951 -0.00000429
|
|
50 0.00000000 -0.00516432 -0.06811891 0.00000000 0.00000000
|
|
51 0.06398359 0.00000000 0.00000000 0.00000429 -0.03743951
|
|
52 0.00000000 -0.11153914 0.07843285 0.00000000 0.00000000
|
|
53 0.00000000 0.39287590 0.13715625 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.00000951 0.00000000 0.00000000 -0.97544496 -0.00011171
|
|
56 0.00000000 0.39287590 0.13715625 0.00000000 0.00000000
|
|
57 0.02383940 0.00000000 0.00000000 0.00011171 -0.97544496
|
|
58 0.00000000 -0.09343997 -0.78959587 0.00000000 0.00000000
|
|
59 0.00000000 2.69965013 3.31807584 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -0.00037473 0.00000000 0.00000000 0.34760829 0.00003981
|
|
62 0.00000000 2.69965013 3.31807584 0.00000000 0.00000000
|
|
63 0.93939937 0.00000000 0.00000000 -0.00003981 0.34760829
|
|
64 0.00000000 2.60252928 10.88521166 0.00000000 0.00000000
|
|
65 -0.00050286 0.00000000 0.00000000 0.19200711 0.00002199
|
|
66 0.56374945 0.00000000 0.00000000 -0.00000983 0.08586819
|
|
67 0.00000000 -0.16069341 0.73396739 0.00000000 0.00000000
|
|
68 -0.00022488 0.00000000 0.00000000 0.08586819 0.00000983
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00023550 0.00000000 0.00000000 0.03008860 0.00000345
|
|
71 1.26058210 0.00000000 0.00000000 -0.00002199 0.19200711
|
|
72 0.00000000 -0.16069341 0.73396739 0.00000000 0.00000000
|
|
73 0.59035598 0.00000000 0.00000000 -0.00000345 0.03008860
|
|
74 0.00000000 -0.24041843 1.89165230 0.00000000 0.00000000
|
|
75 -0.00086998 0.00000000 0.00000000 0.23389627 0.00002679
|
|
76 0.97533522 0.00000000 0.00000000 -0.00001198 0.10460159
|
|
77 0.00000000 -0.14397665 1.99659893 0.00000000 0.00000000
|
|
78 -0.00038907 0.00000000 0.00000000 0.10460159 0.00001198
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 -0.00034624 0.00000000 0.00000000 0.67072963 0.00007681
|
|
81 2.18091585 0.00000000 0.00000000 -0.00002679 0.23389627
|
|
82 0.00000000 -0.14397665 1.99659893 0.00000000 0.00000000
|
|
83 0.86797992 0.00000000 0.00000000 -0.00007681 0.67072963
|
|
84 0.00000000 -0.29332700 4.27945223 0.00000000 0.00000000
|
|
31 32 33 34 35
|
|
1 0.11636990 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.91875312 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -11.09693866 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.01690777 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.04357590 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 0.96385253 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 -0.76360103 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.08693405 0.00070177 -0.05291869 -0.02678198 -0.00007662
|
|
15 0.00000000 0.06110524 0.00081034 -0.00008847 0.03092516
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.08693405 -0.00070177 0.05291869 0.02678198 0.00007662
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.15868547 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.45813372 -0.01253251 0.94503943 0.40147023 0.00114855
|
|
21 0.00000000 -1.09123754 -0.01447130 0.00132623 -0.46357789
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.45813372 0.01253251 -0.94503943 -0.40147023 -0.00114855
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 2.61707624 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 -0.02854255 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.21885336 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.28938474 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.43955422 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 -1.17535954 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.25273777 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.87496371 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 2.92005043 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 -0.08040653 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 -5.59810128 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 -1.09955195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.20200596 -0.00096612 0.07285227 -0.16456723 -0.00047080
|
|
48 0.00000000 -0.08412255 -0.00111558 -0.00054364 0.19002586
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.20200596 0.00096612 -0.07285227 0.16456723 0.00047080
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00275975 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.97538073 -0.00448254 0.33801501 -0.96788656 -0.00276898
|
|
54 0.00000000 -0.39030612 -0.00517599 -0.00319734 1.11761913
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.97538073 0.00448254 -0.33801501 0.96788656 0.00276898
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.61486796 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.61881186 0.00994404 -0.74985047 0.54251011 0.00155204
|
|
60 0.00000000 0.86585274 0.01148239 0.00179214 -0.62643672
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.61881186 -0.00994404 0.74985047 -0.54251011 -0.00155204
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 4.34963906 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.06240887 0.00011874 -0.00895409 0.01335844 0.00003822
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.01033930 0.00013711 0.00004413 -0.01542500
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 -0.06240887 -0.00011874 0.00895409 -0.01335844 -0.00003822
|
|
73 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
74 0.18650627 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
77 0.43444828 -0.00002850 0.00214925 -0.05491209 -0.00015710
|
|
78 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
79 0.00000000 -0.00248173 -0.00003291 -0.00018140 0.06340702
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 0.43444828 0.00002850 -0.00214925 0.05491209 0.00015710
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.49951740 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 37 38 39 40
|
|
1 0.00000000 0.00000000 -1.07044805 -0.21308010 0.00000000
|
|
2 0.00000000 0.00000000 2.79847417 -3.97403122 0.00000000
|
|
3 0.00000000 0.00000000 7.36570259 5.09733084 0.00000000
|
|
4 0.00000000 0.00000000 0.84669425 -0.08297646 0.00000000
|
|
5 -0.04580143 0.00021640 0.00000000 0.00000000 0.00000000
|
|
6 0.00021640 0.04580143 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.05627864 0.03352836 0.00000000
|
|
8 0.68302995 -0.00322711 0.00000000 0.00000000 0.00000000
|
|
9 -0.00322711 -0.68302995 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 2.45264638 -1.04829535 0.00000000
|
|
11 2.36325453 -0.01116566 0.00000000 0.00000000 0.00000000
|
|
12 -0.01116566 -2.36325453 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 2.76172768 0.70590029 0.00000000
|
|
14 0.00000000 0.00000000 -0.13838228 -0.14949395 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.02681918 0.00012671 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.13838228 -0.14949395 0.00000000
|
|
18 0.00012671 0.02681918 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.05906812 -0.18451494 0.00000000
|
|
20 0.00000000 0.00000000 -1.74035888 -2.81852130 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 1.58813884 -0.00750347 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -1.74035888 -2.81852130 0.00000000
|
|
24 -0.00750347 -1.58813884 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.11469961 -1.76324311 0.00000000
|
|
26 0.00000000 0.00000000 0.00725566 -0.02728785 0.00000000
|
|
27 0.00000000 0.00000000 0.05148694 -0.21807695 0.00000000
|
|
28 0.00000000 0.00000000 0.24644362 -0.52597095 0.00000000
|
|
29 0.00000000 0.00000000 0.17746299 0.17961206 0.00000000
|
|
30 0.00000000 0.00000000 -6.29679150 1.35547286 0.00000000
|
|
31 0.00000000 0.00000000 -5.32707768 -1.33175810 0.00000000
|
|
32 0.19291657 -0.00091147 0.00000000 0.00000000 0.00000000
|
|
33 -0.00091147 -0.19291657 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.39681631 0.77348532 0.00000000
|
|
35 0.73614363 -0.00347805 0.00000000 0.00000000 0.00000000
|
|
36 -0.00347805 -0.73614363 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.95154023 2.92867888 0.00000000
|
|
38 -0.23181961 0.00109528 0.00000000 0.00000000 0.00000000
|
|
39 0.00109528 0.23181961 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.30839237 -0.50507895 0.00000000
|
|
41 -1.28278371 0.00606076 0.00000000 0.00000000 0.00000000
|
|
42 0.00606076 1.28278371 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -0.69762051 -1.89399962 0.00000000
|
|
44 -0.48285855 0.00228136 0.00000000 0.00000000 0.00000000
|
|
45 0.00228136 0.48285855 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.99188893 0.25075963 0.00000000
|
|
47 0.00000000 0.00000000 -0.04637551 0.14752141 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.23730084 0.00112117 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -0.04637551 0.14752141 0.00000000
|
|
51 0.00112117 0.23730084 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.20813901 -0.04884149 0.00000000
|
|
53 0.00000000 0.00000000 0.38201023 0.41889395 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.28200206 0.00133237 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.38201023 0.41889395 0.00000000
|
|
57 0.00133237 0.28200206 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -1.13083321 0.30013470 0.00000000
|
|
59 0.00000000 0.00000000 1.34036389 -0.27944179 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 1.94628700 -0.00919561 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 1.34036389 -0.27944179 0.00000000
|
|
63 -0.00919561 -1.94628700 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 1.09912304 2.43397937 0.00000000
|
|
65 -0.31522713 0.00148935 0.00000000 0.00000000 0.05800451
|
|
66 0.00066606 0.14097386 0.00000000 0.00000000 0.18361182
|
|
67 0.00000000 0.00000000 0.25485246 -0.29934222 0.00000000
|
|
68 -0.14097386 0.00066606 0.00000000 0.00000000 -0.07782121
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.05722331 0.00027036 0.00000000 0.00000000 0.00000000
|
|
71 0.00148935 0.31522713 0.00000000 0.00000000 -0.13685617
|
|
72 0.00000000 0.00000000 0.25485246 -0.29934222 0.00000000
|
|
73 0.00027036 0.05722331 0.00000000 0.00000000 0.00000000
|
|
74 0.00000000 0.00000000 0.65372548 -0.64466218 0.00000000
|
|
75 -0.38667715 0.00182693 0.00000000 0.00000000 -0.34592843
|
|
76 0.00081703 0.17292728 0.00000000 0.00000000 -1.09502782
|
|
77 0.00000000 0.00000000 0.41449797 -0.21666384 0.00000000
|
|
78 -0.17292728 0.00081703 0.00000000 0.00000000 0.46411169
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 -0.87292311 0.00412430 0.00000000 0.00000000 0.00000000
|
|
81 0.00182693 0.38667715 0.00000000 0.00000000 0.81618555
|
|
82 0.00000000 0.00000000 0.41449797 -0.21666384 0.00000000
|
|
83 0.00412430 0.87292311 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 2.56807333 -1.86483354 0.00000000
|
|
41 42 43 44 45
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00009518 0.02581716 -0.00007582 -0.01030234
|
|
6 0.00000000 0.02581716 -0.00009518 -0.01030234 0.00007582
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 -0.00125055 -0.33919532 0.00067217 0.09133632
|
|
9 0.00000000 -0.33919532 0.00125055 0.09133632 -0.00067217
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -0.00136751 -0.37091853 -0.00348863 -0.47404218
|
|
12 0.00000000 -0.37091853 0.00136751 -0.47404218 0.00348863
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00014604 0.03961141 -0.00008916 -0.01211497
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.03961141 -0.00014604 -0.01211497 0.00008916
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00398073 -1.07972315 0.00104960 0.14262126
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 -1.07972315 0.00398073 0.14262126 -0.00104960
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00504058 1.36719197 0.02693701 3.66025187
|
|
33 0.00000000 1.36719197 -0.00504058 3.66025187 -0.02693701
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.01848424 5.01361362 0.09789288 13.30186802
|
|
36 0.00000000 5.01361362 -0.01848424 13.30186802 -0.09789288
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 -0.00247386 -0.67100271 -0.01641890 -2.23103070
|
|
39 0.00000000 -0.67100271 0.00247386 -2.23103070 0.01641890
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00554223 1.50325829 0.03399737 4.61962652
|
|
42 0.00000000 1.50325829 -0.00554223 4.61962652 -0.03399737
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 -0.00071356 -0.19354289 -0.00396347 -0.53856422
|
|
45 0.00000000 -0.19354289 0.00071356 -0.53856422 0.00396347
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 -0.00015613 -0.04234927 0.00027391 0.03721975
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.04234927 0.00015613 0.03721975 -0.00027391
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 -0.00271814 -0.73726186 0.00206230 0.28022933
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.73726186 0.00271814 0.28022933 -0.00206230
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00057205 0.15516233 -0.00319054 -0.43353646
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.15516233 -0.00057205 -0.43353646 0.00319054
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 -0.13685617 -0.00332116 -0.90082126 -0.01930658 -2.62341460
|
|
66 0.07782121 -0.40285951 0.00148527 -1.17322668 0.00863417
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.18361182 -0.00148527 -0.40285951 -0.00863417 -1.17322668
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -0.00090992 -0.24680289 -0.00909153 -1.23537452
|
|
71 -0.05800451 -0.90082126 0.00332116 -2.62341460 0.01930658
|
|
72 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
73 0.00000000 -0.24680289 0.00090992 -1.23537452 0.00909153
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.81618555 -0.00225343 -0.61121298 -0.03347275 -4.54834012
|
|
76 -0.46411169 -0.27334275 0.00100776 -2.03407954 0.01496947
|
|
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
78 -1.09502782 -0.00100776 -0.27334275 -0.01496947 -2.03407954
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 -0.00479726 -1.30119667 -0.01099020 -1.49336907
|
|
81 0.34592843 -0.61121298 0.00225343 -4.54834012 0.03347275
|
|
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
83 0.00000000 -1.30119667 0.00479726 -1.49336907 0.01099020
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 0.25371075 -0.13637228 0.79106507
|
|
2 0.00000000 0.00000000 -1.79846857 2.34841650 -6.06057248
|
|
3 0.00000000 0.00000000 6.91424528 23.71141374 -1.51510942
|
|
4 0.00000000 0.00000000 0.73353995 0.20358614 -0.24936323
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00687760 0.02971205 0.00413876
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.13851249 -0.52912070 -1.23172401
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 2.42923518 6.81171884 0.90145200
|
|
14 -0.00004459 -0.01512747 0.02504201 -0.01527867 0.13264772
|
|
15 0.01746770 -0.00005149 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00004459 0.01512747 0.02504201 -0.01527867 0.13264772
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.08417502 -0.10832958 0.02314271
|
|
20 0.00251324 0.85262230 0.02137808 0.16513495 0.04917136
|
|
21 -0.98452343 0.00290204 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00251324 -0.85262230 0.02137808 0.16513495 0.04917136
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.67023460 -0.28182018 1.54251230
|
|
26 0.00000000 0.00000000 0.19326055 -0.07602186 -0.19262497
|
|
27 0.00000000 0.00000000 1.44087956 -0.59679037 -1.55794434
|
|
28 0.00000000 0.00000000 3.57820653 -1.53296047 -4.06119670
|
|
29 0.00000000 0.00000000 0.40669082 0.15253757 1.34510474
|
|
30 0.00000000 0.00000000 -5.62845548 -12.06223800 -3.97927588
|
|
31 0.00000000 0.00000000 -5.47665551 -2.60253927 2.18271653
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 2.89785076 2.02989443 0.65343362
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 10.41625387 7.39704391 2.38256060
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -1.90757123 -1.86188449 -0.67572056
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 6.67640450 19.13986505 -0.51261864
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.15849818 0.53419880 -0.56627851
|
|
47 -0.00003573 -0.01212235 -0.17801985 0.12101140 0.42911145
|
|
48 0.01399769 -0.00004126 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00003573 0.01212235 -0.17801985 0.12101140 0.42911145
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.01307573 0.16269758 0.72877466
|
|
53 -0.00034517 -0.11709934 -0.16158449 0.30344364 1.89706571
|
|
54 0.13521467 -0.00039857 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00034517 0.11709934 -0.16158449 0.30344364 1.89706571
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.88469312 0.80177465 4.40315652
|
|
59 -0.00099769 -0.33846915 1.22327695 -2.51528117 -0.86725034
|
|
60 0.39083051 -0.00115203 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00099769 0.33846915 1.22327695 -2.51528117 -0.86725034
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.36977741 -8.91408417 1.37897880
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.00051456 -0.17456672 -1.03033314 -0.85221492 -0.40642298
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.20157229 -0.00059417 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
71 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00051456 0.17456672 -1.03033314 -0.85221492 -0.40642298
|
|
73 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
74 0.00000000 0.00000000 -2.02960580 -2.35929802 -0.73528344
|
|
75 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
77 0.00362471 1.22969147 -1.42224051 -3.17563757 -0.01566236
|
|
78 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
79 -1.41992540 0.00418545 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 -0.00362471 -1.22969147 -1.42224051 -3.17563757 -0.01566236
|
|
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 -4.70195821 -3.36921051 -3.89007186
|
|
51 52 53 54 55
|
|
1 0.00000000 0.00000000 -1.34885619 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -11.73993215 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.22969252 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 -0.54761804 0.00000000 0.00000000
|
|
5 0.10795437 0.00046263 0.00000000 0.00000000 0.00000000
|
|
6 -0.00046263 0.10795437 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.14796713 0.00000000 0.00000000
|
|
8 -3.10214088 -0.01329412 0.00000000 0.00000000 0.00000000
|
|
9 0.01329412 -3.10214088 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.31691280 0.00000000 0.00000000
|
|
11 -1.72060945 -0.00737362 0.00000000 0.00000000 0.00000000
|
|
12 0.00737362 -1.72060945 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -1.13875774 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.05074649 -0.00847757 0.00000672
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000776 -0.00978905
|
|
16 -0.01984391 -0.00008504 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.05074649 0.00847757 -0.00000672
|
|
18 0.00008504 -0.01984391 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.34397457 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.57732702 0.06262570 -0.00004968
|
|
21 0.00000000 0.00000000 0.00000000 0.00005736 0.07231393
|
|
22 -1.91634343 -0.00821243 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.57732702 -0.06262570 0.00004968
|
|
24 0.00821243 -1.91634343 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -2.58392389 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -0.03312842 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 -0.17380148 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.10750631 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 -0.86022817 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 13.69789542 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 2.80638322 0.00000000 0.00000000
|
|
32 -0.21014261 -0.00090056 0.00000000 0.00000000 0.00000000
|
|
33 0.00090056 -0.21014261 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -1.16593240 0.00000000 0.00000000
|
|
35 -0.68876202 -0.00295167 0.00000000 0.00000000 0.00000000
|
|
36 0.00295167 -0.68876202 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 -4.43119286 0.00000000 0.00000000
|
|
38 0.38842001 0.00166456 0.00000000 0.00000000 0.00000000
|
|
39 -0.00166456 0.38842001 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -1.02845673 0.00000000 0.00000000
|
|
41 1.08418393 0.00464624 0.00000000 0.00000000 0.00000000
|
|
42 -0.00464624 1.08418393 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.09924775 0.00000000 0.00000000
|
|
44 0.29321460 0.00125656 0.00000000 0.00000000 0.00000000
|
|
45 -0.00125656 0.29321460 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.19948518 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 -0.27341837 1.13584792 -0.00090096
|
|
48 0.00000000 0.00000000 0.00000000 0.00104034 1.31156420
|
|
49 -0.19631092 -0.00084128 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -0.27341837 -1.13584792 0.00090096
|
|
51 0.00084128 -0.19631092 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.03287888 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 -2.51914399 -1.18787489 0.00094223
|
|
54 0.00000000 0.00000000 0.00000000 -0.00108799 -1.37163978
|
|
55 -1.48494957 -0.00636370 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 -2.51914399 1.18787489 -0.00094223
|
|
57 0.00636370 -1.48494957 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 4.11912471 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -2.02318656 0.46997096 -0.00037278
|
|
60 0.00000000 0.00000000 0.00000000 0.00043045 0.54267572
|
|
61 -1.42242623 -0.00609576 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 -2.02318656 -0.46997096 0.00037278
|
|
63 0.00609576 -1.42242623 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -1.09188352 0.00000000 0.00000000
|
|
65 0.52310772 0.00224176 0.00000000 0.00000000 0.00000000
|
|
66 -0.00100255 0.23394088 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 -0.55113599 0.01338616 -0.00001062
|
|
68 0.23394088 0.00100255 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00001226 0.01545701
|
|
70 -0.01998905 -0.00008566 0.00000000 0.00000000 0.00000000
|
|
71 -0.00224176 0.52310772 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 0.00000000 -0.55113599 -0.01338616 0.00001062
|
|
73 0.00008566 -0.01998905 0.00000000 0.00000000 0.00000000
|
|
74 0.00000000 0.00000000 -1.37985345 0.00000000 0.00000000
|
|
75 0.13724253 0.00058815 0.00000000 0.00000000 0.00000000
|
|
76 -0.00026303 0.06137673 0.00000000 0.00000000 0.00000000
|
|
77 0.00000000 0.00000000 -0.63557810 0.02732146 -0.00002167
|
|
78 0.06137673 0.00026303 0.00000000 0.00000000 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00002502 0.03154811
|
|
80 2.47879093 0.01062278 0.00000000 0.00000000 0.00000000
|
|
81 -0.00058815 0.13724253 0.00000000 0.00000000 0.00000000
|
|
82 0.00000000 0.00000000 -0.63557810 -0.02732146 0.00002167
|
|
83 -0.01062278 2.47879093 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 0.00000000 -5.26165510 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 -2.49756778 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -7.52024040 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 3.61557353 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.19832859 0.00000000 0.00000000
|
|
5 0.08268999 0.06306594 0.00000000 0.00174156 -0.23373717
|
|
6 0.06306594 -0.08268999 0.00000000 0.23373717 0.00174156
|
|
7 0.00000000 0.00000000 -0.25623789 0.00000000 0.00000000
|
|
8 0.92783939 0.70764386 0.00000000 -0.00339105 0.45511641
|
|
9 0.70764386 -0.92783939 0.00000000 -0.45511641 -0.00339105
|
|
10 0.00000000 0.00000000 -2.91131390 0.00000000 0.00000000
|
|
11 0.09870783 0.07528241 0.00000000 0.00012445 -0.01670274
|
|
12 0.07528241 -0.09870783 0.00000000 0.01670274 0.00012445
|
|
13 0.00000000 0.00000000 0.80873029 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.17901121 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.12159981 0.09274165 0.00000000 0.00121287 -0.16278095
|
|
17 0.00000000 0.00000000 -0.17901121 0.00000000 0.00000000
|
|
18 0.09274165 -0.12159981 0.00000000 0.16278095 0.00121287
|
|
19 0.00000000 0.00000000 -0.54295427 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.99999624 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.50556595 0.38558466 0.00000000 -0.00361469 0.48513151
|
|
23 0.00000000 0.00000000 -0.99999624 0.00000000 0.00000000
|
|
24 0.38558466 -0.50556595 0.00000000 -0.48513151 -0.00361469
|
|
25 0.00000000 0.00000000 -0.37511283 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.02947879 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.20032911 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.36204382 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.36448388 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 1.19467473 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -1.75017513 0.00000000 0.00000000
|
|
32 -0.18151931 -0.13844101 0.00000000 0.01711986 -2.29767452
|
|
33 -0.13844101 0.18151931 0.00000000 2.29767452 0.01711986
|
|
34 0.00000000 0.00000000 -1.03069688 0.00000000 0.00000000
|
|
35 -0.60545281 -0.46176630 0.00000000 0.05576486 -7.48426220
|
|
36 -0.46176630 0.60545281 0.00000000 7.48426221 0.05576486
|
|
37 0.00000000 0.00000000 -3.45734942 0.00000000 0.00000000
|
|
38 0.03105464 0.02368473 0.00000000 -0.01144309 1.53578983
|
|
39 0.02368473 -0.03105464 0.00000000 -1.53578983 -0.01144309
|
|
40 0.00000000 0.00000000 -0.02777496 0.00000000 0.00000000
|
|
41 0.01764536 0.01345775 0.00000000 0.00520149 -0.69809713
|
|
42 0.01345775 -0.01764536 0.00000000 0.69809713 0.00520149
|
|
43 0.00000000 0.00000000 0.27643312 0.00000000 0.00000000
|
|
44 -0.00391171 -0.00298338 0.00000000 -0.00095906 0.12871713
|
|
45 -0.00298338 0.00391171 0.00000000 -0.12871713 -0.00095906
|
|
46 0.00000000 0.00000000 0.34274362 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.65165597 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -1.03919347 -0.79257130 0.00000000 0.00247855 -0.33264905
|
|
50 0.00000000 0.00000000 0.65165597 0.00000000 0.00000000
|
|
51 -0.79257130 1.03919347 0.00000000 0.33264905 0.00247855
|
|
52 0.00000000 0.00000000 -1.29917602 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 -0.88100299 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 1.69717957 1.29440365 0.00000000 -0.00448024 0.60129812
|
|
56 0.00000000 0.00000000 -0.88100299 0.00000000 0.00000000
|
|
57 1.29440365 -1.69717957 0.00000000 -0.60129812 -0.00448024
|
|
58 0.00000000 0.00000000 5.62423600 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.08508506 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -0.33169305 -0.25297541 0.00000000 0.00117775 -0.15806717
|
|
62 0.00000000 0.00000000 0.08508506 0.00000000 0.00000000
|
|
63 -0.25297541 0.33169305 0.00000000 0.15806717 0.00117775
|
|
64 0.00000000 0.00000000 0.47003981 0.00000000 0.00000000
|
|
65 -0.10772972 -0.08216322 0.00000000 -0.01563180 2.09796073
|
|
66 -0.03674451 0.04817820 0.00000000 -0.93823656 -0.00699075
|
|
67 0.00000000 0.00000000 -0.24352083 0.00000000 0.00000000
|
|
68 -0.04817820 -0.03674451 0.00000000 -0.00699075 0.93823656
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.23113594 0.17628259 0.00000000 0.00524290 -0.70365495
|
|
71 -0.08216322 0.10772972 0.00000000 -2.09796073 -0.01563180
|
|
72 0.00000000 0.00000000 -0.24352083 0.00000000 0.00000000
|
|
73 0.17628259 -0.23113594 0.00000000 0.70365495 0.00524290
|
|
74 0.00000000 0.00000000 -0.20766022 0.00000000 0.00000000
|
|
75 0.01484521 0.01132213 0.00000000 -0.00430181 0.57735091
|
|
76 0.00506341 -0.00663898 0.00000000 -0.25819918 -0.00192383
|
|
77 0.00000000 0.00000000 0.04632564 0.00000000 0.00000000
|
|
78 0.00663898 0.00506341 0.00000000 -0.00192383 0.25819918
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 -0.77554806 -0.59149442 0.00000000 -0.00882451 1.18434732
|
|
81 0.01132213 -0.01484521 0.00000000 -0.57735091 -0.00430181
|
|
82 0.00000000 0.00000000 0.04632564 0.00000000 0.00000000
|
|
83 -0.59149442 0.77554806 0.00000000 -1.18434732 -0.00882451
|
|
84 0.00000000 0.00000000 -4.02672643 0.00000000 0.00000000
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00021290
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01336897
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00053835
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03380521
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00574480
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.36074023
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.00008233 -0.22098495 0.00000000
|
|
15 0.00000000 0.00000000 0.25517144 -0.00009507 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040397
|
|
17 0.00000000 0.00000000 0.00008233 0.22098495 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.02536719
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.00005628 -0.15104806 0.00000000
|
|
21 0.00000000 0.00000000 0.17441528 -0.00006498 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00085032
|
|
23 0.00000000 0.00000000 0.00005628 0.15104806 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.05339508
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.16326195
|
|
33 0.00000000 -0.00000000 0.00000000 0.00000000 10.25190212
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.53530937
|
|
36 0.00000000 -0.00000000 0.00000000 0.00000000 33.61431958
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.11309869
|
|
39 -0.00000000 0.00000000 0.00000000 0.00000000 -7.10194083
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.06702306
|
|
42 0.00000000 -0.00000000 0.00000000 0.00000000 4.20865911
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.00689601
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.43302958
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 -0.00001280 -0.03435547 0.00000000
|
|
48 0.00000000 0.00000000 0.03967028 -0.00001478 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00165371
|
|
50 0.00000000 0.00000000 0.00001280 0.03435547 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.10384354
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00003206 0.08604496 0.00000000
|
|
54 0.00000000 0.00000000 -0.09935617 0.00003702 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00214410
|
|
56 0.00000000 0.00000000 -0.00003206 -0.08604496 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.13463694
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00001846 0.04955502 0.00000000
|
|
60 0.00000000 0.00000000 -0.05722121 0.00002132 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.00450539
|
|
62 0.00000000 0.00000000 -0.00001846 -0.04955502 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28291220
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 -0.36081574 -1.02654277 0.00000000 0.00000000 -0.09905100
|
|
66 1.37725165 -0.48408511 0.00000000 0.00000000 -2.78159155
|
|
67 0.00000000 0.00000000 0.00043846 1.17681604 0.00000000
|
|
68 0.48408511 1.37725165 0.00000000 0.00000000 -0.04429696
|
|
69 0.00000000 0.00000000 -1.35887012 0.00050629 0.00000000
|
|
70 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.05170975
|
|
71 -1.02654277 0.36081574 0.00000000 0.00000000 -6.21982779
|
|
72 0.00000000 0.00000000 -0.00043846 -1.17681604 0.00000000
|
|
73 -0.00000000 0.00000000 0.00000000 0.00000000 -3.24707183
|
|
74 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
75 0.21496408 0.61158590 0.00000000 0.00000000 -0.09624845
|
|
76 -0.82052859 0.28840457 0.00000000 0.00000000 -2.70288895
|
|
77 0.00000000 0.00000000 -0.00031993 -0.85869273 0.00000000
|
|
78 -0.28840457 -0.82052859 0.00000000 0.00000000 -0.04304361
|
|
79 0.00000000 0.00000000 0.99153295 -0.00036943 0.00000000
|
|
80 0.00000000 -0.00000000 0.00000000 0.00000000 -0.03703462
|
|
81 0.61158590 -0.21496408 0.00000000 0.00000000 -6.04384343
|
|
82 0.00000000 0.00000000 0.00031993 0.85869273 0.00000000
|
|
83 -0.00000000 0.00000000 0.00000000 0.00000000 -2.32555923
|
|
84 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 9.01263883 0.65188405 6.86199512 0.00000000
|
|
2 0.00000000 -7.85941497 5.74160455 -8.48653866 0.00000000
|
|
3 0.00000000 3.53066473 -5.46275825 -16.06444252 0.00000000
|
|
4 0.00000000 0.09678822 0.65284092 -0.76652712 0.00000000
|
|
5 0.01336897 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.00021290 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.01763515 -0.16976398 -0.13361682 0.00000000
|
|
8 0.03380521 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.00053835 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -3.19851931 4.83307087 -3.14220207 0.00000000
|
|
11 0.36074023 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.00574480 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 1.79027171 -1.06992731 -4.20070204 0.00000000
|
|
14 0.00000000 0.69669367 -0.00690957 0.50471229 -0.00265878
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 1.09516282
|
|
16 0.02536719 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.69669367 -0.00690957 0.50471229 0.00265878
|
|
18 -0.00040397 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.92159618 0.66166097 0.58125032 0.00000000
|
|
20 0.00000000 2.62367737 -0.32770430 1.76261645 0.00135996
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.56017416
|
|
22 0.05339508 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 2.62367737 -0.32770430 1.76261645 -0.00135996
|
|
24 -0.00085032 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 1.35444028 1.06260597 0.77891514 0.00000000
|
|
26 0.00000000 0.08785759 0.25272281 -0.18540976 0.00000000
|
|
27 0.00000000 0.58373362 1.58955666 -1.14036129 0.00000000
|
|
28 0.00000000 1.16229710 2.99468311 -2.08056583 0.00000000
|
|
29 0.00000000 1.48653294 5.02769023 -3.35853474 0.00000000
|
|
30 0.00000000 -6.95651720 -23.89896713 24.57161935 0.00000000
|
|
31 0.00000000 -0.32597891 -5.09406093 7.38627369 0.00000000
|
|
32 -10.25190212 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.16326195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 4.08764723 3.93683978 -8.72013832 0.00000000
|
|
35 -33.61431958 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.53530937 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 13.21226721 12.88587722 -28.72822561 0.00000000
|
|
38 7.10194083 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.11309869 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 -4.04951713 -1.51511824 5.46938730 0.00000000
|
|
41 -4.20865911 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.06702306 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 9.44447219 -4.70735665 -10.38303046 0.00000000
|
|
44 0.43302958 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00689601 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.38573800 0.05087445 -0.75555717 0.00000000
|
|
47 0.00000000 0.47271519 0.79043289 -0.60852196 -0.00008128
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.03347939
|
|
49 0.10384354 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.47271519 0.79043289 -0.60852196 0.00008128
|
|
51 -0.00165371 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.29553542 1.07285585 -0.69806375 0.00000000
|
|
53 0.00000000 0.83354762 7.29540082 -4.94767352 0.00023587
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.09715772
|
|
55 -0.13463694 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.83354762 7.29540082 -4.94767352 -0.00023587
|
|
57 0.00214410 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 5.36004118 2.30330514 -1.61712186 0.00000000
|
|
59 0.00000000 -0.44282556 4.80332458 -2.12520128 -0.00056811
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.23400849
|
|
61 0.28291220 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 -0.44282556 4.80332458 -2.12520128 0.00056811
|
|
63 -0.00450539 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 -3.13343998 6.92411190 0.77542770 0.00000000
|
|
65 6.21982779 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.04429696 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 -1.38842199 -1.30578251 1.69957380 -0.00114780
|
|
68 2.78159155 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.47278282
|
|
70 3.24707183 0.00000000 0.00000000 0.00000000 0.00000000
|
|
71 -0.09905100 0.00000000 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 -1.38842199 -1.30578251 1.69957380 0.00114780
|
|
73 -0.05170975 0.00000000 0.00000000 0.00000000 0.00000000
|
|
74 0.00000000 -4.17803932 0.92753798 5.07165022 0.00000000
|
|
75 6.04384343 0.00000000 0.00000000 0.00000000 0.00000000
|
|
76 -0.04304361 0.00000000 0.00000000 0.00000000 0.00000000
|
|
77 0.00000000 -2.45788909 0.80048270 2.79867060 0.00076886
|
|
78 2.70288895 0.00000000 0.00000000 0.00000000 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 -0.31669836
|
|
80 2.32555923 0.00000000 0.00000000 0.00000000 0.00000000
|
|
81 -0.09624845 0.00000000 0.00000000 0.00000000 0.00000000
|
|
82 0.00000000 -2.45788909 0.80048270 2.79867060 -0.00076886
|
|
83 -0.03703462 0.00000000 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 -6.15750901 1.14501995 2.70224264 0.00000000
|
|
71 72 73 74 75
|
|
1 0.00000000 -1.10295725 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 -1.04066081 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 -4.63568928 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.75668590 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.95790709 -0.04992585 -0.02276895
|
|
6 0.00000000 0.00000000 -0.04992585 0.95790709 1.08826478
|
|
7 0.00000000 -0.11585418 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 1.97392499 0.10288041 0.02901422
|
|
9 0.00000000 0.00000000 0.10288041 -1.97392499 -1.38676369
|
|
10 0.00000000 -1.26565319 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.07657234 0.00399093 0.01709789
|
|
12 0.00000000 0.00000000 0.00399093 -0.07657234 -0.81721082
|
|
13 0.00000000 -1.90830009 0.00000000 0.00000000 0.00000000
|
|
14 0.94843882 -0.19402478 0.00000000 0.00000000 0.00000000
|
|
15 0.00307010 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 1.03153835 0.05376349 -0.01678753
|
|
17 -0.94843882 -0.19402478 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.05376349 -1.03153835 0.80237674
|
|
19 0.00000000 0.27876511 0.00000000 0.00000000 0.00000000
|
|
20 -0.48512505 0.34080576 0.00000000 0.00000000 0.00000000
|
|
21 -0.00157035 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.43104113 0.02246574 0.01888041
|
|
23 0.48512505 0.34080576 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.02246574 -0.43104113 -0.90240797
|
|
25 0.00000000 -0.77933374 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.11438914 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.39936240 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 1.02055560 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 13.00945183 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 -44.44353176 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -7.11856140 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.57907368 -0.03018116 0.02594250
|
|
33 0.00000000 0.00000000 -0.03018116 0.57907368 -1.23994768
|
|
34 0.00000000 -3.93025970 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.01626994 -0.10508742 0.08675147
|
|
36 0.00000000 0.00000000 -0.10508742 2.01626994 -4.14637277
|
|
37 0.00000000 -12.65996121 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.22884802 0.01192749 -0.01919678
|
|
39 0.00000000 0.00000000 0.01192749 -0.22884802 0.91752931
|
|
40 0.00000000 2.74975407 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 -0.23546998 -0.01227263 -0.00649032
|
|
42 0.00000000 0.00000000 -0.01227263 0.23546998 0.31021127
|
|
43 0.00000000 -3.84392886 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.02257451 0.00117658 -0.00347191
|
|
45 0.00000000 0.00000000 0.00117658 -0.02257451 0.16594330
|
|
46 0.00000000 0.43869829 0.00000000 0.00000000 0.00000000
|
|
47 0.02899400 2.91254587 0.00000000 0.00000000 0.00000000
|
|
48 0.00009385 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 -0.03661865 -0.00190855 -0.00412461
|
|
50 -0.02899400 2.91254587 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00190855 0.03661865 0.19713982
|
|
52 0.00000000 2.74591118 0.00000000 0.00000000 0.00000000
|
|
53 -0.08414106 14.32146451 0.00000000 0.00000000 0.00000000
|
|
54 -0.00027236 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 1.05865010 0.05517654 0.00632440
|
|
56 0.08414106 14.32146451 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.05517654 -1.05865010 -0.30228103
|
|
58 0.00000000 15.54254208 0.00000000 0.00000000 0.00000000
|
|
59 0.20265730 7.25415580 0.00000000 0.00000000 0.00000000
|
|
60 0.00065600 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.20992964 0.01094147 0.01579168
|
|
62 -0.20265730 7.25415580 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.01094147 -0.20992964 -0.75477911
|
|
64 0.00000000 7.33145545 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.39641744 0.02066117 -0.02814592
|
|
66 0.00000000 0.00000000 0.00923995 -0.17728327 0.60161954
|
|
67 0.40944193 1.06034970 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.17728327 0.00923995 -0.01258724
|
|
69 0.00132536 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -0.21770791 -0.01134687 0.01112144
|
|
71 0.00000000 0.00000000 0.02066117 -0.39641744 1.34526218
|
|
72 -0.40944193 1.06034970 0.00000000 0.00000000 0.00000000
|
|
73 0.00000000 0.00000000 -0.01134687 0.21770791 -0.53156037
|
|
74 0.00000000 1.51234475 0.00000000 0.00000000 0.00000000
|
|
75 0.00000000 0.00000000 0.14571203 0.00759447 -0.01142514
|
|
76 0.00000000 0.00000000 0.00339635 -0.06516440 0.24421252
|
|
77 -0.27426882 1.00583079 0.00000000 0.00000000 0.00000000
|
|
78 0.00000000 0.00000000 0.06516440 0.00339635 -0.00510948
|
|
79 -0.00088781 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 0.00000000 0.00000000 -0.67514944 -0.03518860 -0.02653812
|
|
81 0.00000000 0.00000000 0.00759447 -0.14571203 0.54607580
|
|
82 0.27426882 1.00583079 0.00000000 0.00000000 0.00000000
|
|
83 0.00000000 0.00000000 -0.03518860 0.67514944 1.26841579
|
|
84 0.00000000 2.25599157 0.00000000 0.00000000 0.00000000
|
|
76 77 78 79 80
|
|
1 0.00000000 0.13046831 -3.77762208 8.66351618 0.00000000
|
|
2 0.00000000 -1.29391270 8.70780899 -11.84558833 0.00000000
|
|
3 0.00000000 1.42894912 -1.36087007 -4.19427007 0.00000000
|
|
4 0.00000000 0.14963193 0.50509058 -0.27039439 0.00000000
|
|
5 1.08826478 0.00000000 0.00000000 0.00000000 -0.00109361
|
|
6 0.02276895 0.00000000 0.00000000 0.00000000 -0.03989674
|
|
7 0.00000000 1.44868788 -0.07601262 0.43896173 0.00000000
|
|
8 -1.38676369 0.00000000 0.00000000 0.00000000 0.00031996
|
|
9 -0.02901422 0.00000000 0.00000000 0.00000000 0.01167262
|
|
10 0.00000000 -2.27748873 5.34141480 -3.54098240 0.00000000
|
|
11 -0.81721082 0.00000000 0.00000000 0.00000000 -0.00673580
|
|
12 -0.01709789 0.00000000 0.00000000 0.00000000 -0.24573319
|
|
13 0.00000000 -0.35275737 -0.54740253 -0.15467385 0.00000000
|
|
14 0.00000000 -0.45589223 -0.56978205 2.66806684 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.80237674 0.00000000 0.00000000 0.00000000 0.00088652
|
|
17 0.00000000 -0.45589223 -0.56978205 2.66806684 0.00000000
|
|
18 0.01678753 0.00000000 0.00000000 0.00000000 0.03234162
|
|
19 0.00000000 -0.37826858 1.66236794 1.89291880 0.00000000
|
|
20 0.00000000 -0.78224340 -0.28582703 2.80125538 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.90240797 0.00000000 0.00000000 0.00000000 -0.00240150
|
|
23 0.00000000 -0.78224340 -0.28582703 2.80125538 0.00000000
|
|
24 -0.01888041 0.00000000 0.00000000 0.00000000 -0.08761080
|
|
25 0.00000000 -1.66879238 0.31992314 1.86940495 0.00000000
|
|
26 0.00000000 0.25605754 0.66835808 -0.11534480 0.00000000
|
|
27 0.00000000 1.68435620 4.71505546 -0.83103852 0.00000000
|
|
28 0.00000000 3.17995875 8.80914667 -1.65976504 0.00000000
|
|
29 0.00000000 2.44122412 -1.36056786 -0.14228908 0.00000000
|
|
30 0.00000000 -8.90666917 -7.61115865 5.27996241 0.00000000
|
|
31 0.00000000 -2.48078422 -3.70265754 3.08542309 0.00000000
|
|
32 -1.23994768 0.00000000 0.00000000 0.00000000 0.44468772
|
|
33 -0.02594250 0.00000000 0.00000000 0.00000000 16.22293936
|
|
34 0.00000000 4.42001994 1.34850880 3.00856841 0.00000000
|
|
35 -4.14637277 0.00000000 0.00000000 0.00000000 1.57017270
|
|
36 -0.08675147 0.00000000 0.00000000 -0.00000000 57.28248209
|
|
37 0.00000000 15.55590639 5.05494072 10.76107469 0.00000000
|
|
38 0.91752931 0.00000000 0.00000000 0.00000000 -0.23598744
|
|
39 0.01919678 0.00000000 0.00000000 0.00000000 -8.60920968
|
|
40 0.00000000 -2.81030418 0.70110489 -2.51337395 0.00000000
|
|
41 0.31021127 0.00000000 0.00000000 0.00000000 0.11052038
|
|
42 0.00649032 0.00000000 0.00000000 0.00000000 4.03196526
|
|
43 0.00000000 1.00092681 -1.87650706 2.69821221 0.00000000
|
|
44 0.16594330 0.00000000 0.00000000 0.00000000 -0.01130105
|
|
45 0.00347191 0.00000000 0.00000000 0.00000000 -0.41228080
|
|
46 0.00000000 0.08143785 0.31803417 -0.69734883 0.00000000
|
|
47 0.00000000 0.47674212 -0.90284751 0.24315463 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.19713982 0.00000000 0.00000000 0.00000000 -0.00025432
|
|
50 0.00000000 0.47674212 -0.90284751 0.24315463 0.00000000
|
|
51 0.00412461 0.00000000 0.00000000 0.00000000 -0.00927816
|
|
52 0.00000000 0.16142052 -1.56791834 -0.01312168 0.00000000
|
|
53 0.00000000 3.04876807 1.05450990 -1.22059502 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.30228103 0.00000000 0.00000000 0.00000000 0.00059915
|
|
56 0.00000000 3.04876807 1.05450990 -1.22059502 0.00000000
|
|
57 -0.00632440 0.00000000 0.00000000 0.00000000 0.02185811
|
|
58 0.00000000 3.71068668 -3.68935967 2.07037722 0.00000000
|
|
59 0.00000000 1.62790843 2.54942680 -1.43860559 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -0.75477911 0.00000000 0.00000000 0.00000000 -0.00397390
|
|
62 0.00000000 1.62790843 2.54942680 -1.43860559 0.00000000
|
|
63 -0.01579168 0.00000000 0.00000000 0.00000000 -0.14497430
|
|
64 0.00000000 1.95742323 2.53330789 -1.70046237 0.00000000
|
|
65 1.34526218 0.00000000 0.00000000 0.00000000 -0.37135443
|
|
66 0.01258724 0.00000000 0.00000000 0.00000000 -6.05868000
|
|
67 0.00000000 -2.13139579 0.01550999 -1.81625124 0.00000000
|
|
68 0.60161954 0.00000000 0.00000000 0.00000000 -0.16607475
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.53156037 0.00000000 0.00000000 0.00000000 -0.16678926
|
|
71 0.02814592 0.00000000 0.00000000 0.00000000 -13.54762034
|
|
72 0.00000000 -2.13139579 0.01550999 -1.81625124 0.00000000
|
|
73 -0.01112144 0.00000000 0.00000000 0.00000000 -6.08474658
|
|
74 0.00000000 -3.32472750 1.38560129 -3.66295865 0.00000000
|
|
75 0.54607580 0.00000000 0.00000000 0.00000000 -0.19812964
|
|
76 0.00510948 0.00000000 0.00000000 0.00000000 -3.23250233
|
|
77 0.00000000 -1.07285996 0.59175224 -1.16114969 0.00000000
|
|
78 0.24421252 0.00000000 0.00000000 0.00000000 -0.08860627
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 1.26841579 0.00000000 0.00000000 0.00000000 -0.08722828
|
|
81 0.01142514 0.00000000 0.00000000 0.00000000 -7.22809495
|
|
82 0.00000000 -1.07285996 0.59175224 -1.16114969 0.00000000
|
|
83 0.02653812 0.00000000 0.00000000 0.00000000 -3.18223099
|
|
84 0.00000000 -3.20159759 3.02327143 -4.15874850 0.00000000
|
|
81 82 83 84
|
|
1 0.00000000 0.65704387 3.30780411 1.64492544
|
|
2 0.00000000 -1.30168489 -10.89719355 -5.53426816
|
|
3 0.00000000 -13.52702689 -13.09530735 -6.28217457
|
|
4 0.00000000 -0.37105172 0.48332477 0.54043842
|
|
5 0.03989674 0.00000000 0.00000000 0.00000000
|
|
6 -0.00109361 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.78479977 0.06123458 0.12209640
|
|
8 -0.01167262 0.00000000 0.00000000 0.00000000
|
|
9 0.00031996 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.05014724 -7.20977009 -3.76917063
|
|
11 0.24573319 0.00000000 0.00000000 0.00000000
|
|
12 -0.00673580 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -3.87890020 -5.06059150 -2.41293579
|
|
14 0.00000000 0.17477850 0.77424806 0.31277839
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.03234162 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.17477850 0.77424806 0.31277839
|
|
18 0.00088652 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 1.40690413 -0.47060512 -0.32209031
|
|
20 0.00000000 0.50708601 1.37208807 0.61125084
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.08761080 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.50708601 1.37208807 0.61125084
|
|
24 -0.00240150 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.14926189 -1.81670463 -0.95457473
|
|
26 0.00000000 -0.62783161 2.34389853 0.53405374
|
|
27 0.00000000 -4.57942951 18.11396911 0.27748118
|
|
28 0.00000000 -9.16480046 38.90923704 -6.10377198
|
|
29 0.00000000 3.29471682 -0.65136716 5.50321818
|
|
30 0.00000000 1.46214087 -4.40116317 -30.17931082
|
|
31 0.00000000 3.32502656 -3.71566327 -4.96471355
|
|
32 -16.22293936 0.00000000 0.00000000 0.00000000
|
|
33 0.44468772 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 -17.66427356 -13.67674013 -6.69018688
|
|
35 -57.28248209 0.00000000 0.00000000 0.00000000
|
|
36 1.57017270 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 -61.80404665 -47.13060843 -23.05003260
|
|
38 8.60920968 0.00000000 0.00000000 0.00000000
|
|
39 -0.23598744 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 10.02973432 6.72511342 3.25345083
|
|
41 -4.03196526 0.00000000 0.00000000 0.00000000
|
|
42 0.11052038 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -12.25317125 -9.16154026 -4.57520034
|
|
44 0.41228080 0.00000000 0.00000000 0.00000000
|
|
45 -0.01130105 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.22708294 0.25180712 0.25460917
|
|
47 0.00000000 1.66385368 -4.98107080 5.52687107
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00927816 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 1.66385368 -4.98107080 5.52687107
|
|
51 -0.00025432 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 1.03532738 -4.63729801 5.67186374
|
|
53 0.00000000 2.45760772 0.68386829 10.78710470
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.02185811 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 2.45760772 0.68386829 10.78710470
|
|
57 0.00059915 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 1.87732112 6.53223387 13.84752915
|
|
59 0.00000000 0.97910595 4.84470557 5.54879224
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.14497430 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.97910595 4.84470557 5.54879224
|
|
63 -0.00397390 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 3.79665278 5.78532458 6.05833317
|
|
65 13.54762034 0.00000000 0.00000000 0.00000000
|
|
66 -0.16607475 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 6.22742707 3.95245515 1.89496257
|
|
68 6.05868000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 6.08474658 0.00000000 0.00000000 0.00000000
|
|
71 -0.37135443 0.00000000 0.00000000 0.00000000
|
|
72 0.00000000 6.22742707 3.95245515 1.89496257
|
|
73 -0.16678926 0.00000000 0.00000000 0.00000000
|
|
74 0.00000000 15.70495713 7.11947582 3.44972721
|
|
75 7.22809495 0.00000000 0.00000000 0.00000000
|
|
76 -0.08860627 0.00000000 0.00000000 0.00000000
|
|
77 0.00000000 4.47229900 2.53228834 1.24237663
|
|
78 3.23250233 0.00000000 0.00000000 0.00000000
|
|
79 0.00000000 0.00000000 0.00000000 0.00000000
|
|
80 3.18223099 0.00000000 0.00000000 0.00000000
|
|
81 -0.19812964 0.00000000 0.00000000 0.00000000
|
|
82 0.00000000 4.47229900 2.53228834 1.24237663
|
|
83 -0.08722828 0.00000000 0.00000000 0.00000000
|
|
84 0.00000000 8.56456808 3.93500958 1.77413051
|
|
|
|
---------------------------------------
|
|
MO energies
|
|
---------------------------------------
|
|
1
|
|
1 -104.85175615
|
|
2 -10.57612433
|
|
3 -8.04325382
|
|
4 -8.04108347
|
|
5 -8.04108347
|
|
6 -1.11730950
|
|
7 -0.62527331
|
|
8 -0.47705307
|
|
9 -0.47705307
|
|
10 0.02911366
|
|
11 0.09695722
|
|
12 0.10780255
|
|
13 0.10780255
|
|
14 0.14279534
|
|
15 0.17320454
|
|
16 0.23903092
|
|
17 0.23903092
|
|
18 0.32346360
|
|
19 0.34987333
|
|
20 0.34987333
|
|
21 0.37140576
|
|
22 0.43131863
|
|
23 0.43131863
|
|
24 0.49237409
|
|
25 0.49424093
|
|
26 0.49424093
|
|
27 0.50382255
|
|
28 0.73924574
|
|
29 0.84354141
|
|
30 0.84354141
|
|
31 0.84427430
|
|
32 0.86116409
|
|
33 0.86116409
|
|
34 0.93546938
|
|
35 0.93546938
|
|
36 0.95204609
|
|
37 0.95204609
|
|
38 1.04795050
|
|
39 1.14663921
|
|
40 1.18885740
|
|
41 1.18885740
|
|
42 1.29278516
|
|
43 1.29278516
|
|
44 1.34178008
|
|
45 1.34178008
|
|
46 1.37529809
|
|
47 1.37529809
|
|
48 1.44597768
|
|
49 1.63555562
|
|
50 1.78453485
|
|
51 1.81268912
|
|
52 1.81268912
|
|
53 2.09044659
|
|
54 2.51509337
|
|
55 2.51509337
|
|
56 2.63379510
|
|
57 2.63379510
|
|
58 2.81456728
|
|
59 3.01836658
|
|
60 3.01836658
|
|
61 3.05677302
|
|
62 3.05677302
|
|
63 3.06198033
|
|
64 3.06198033
|
|
65 3.15969416
|
|
66 3.15969416
|
|
67 3.26187014
|
|
68 3.35524894
|
|
69 3.46782109
|
|
70 3.90940992
|
|
71 3.90940992
|
|
72 4.27497470
|
|
73 4.40045864
|
|
74 4.40045864
|
|
75 4.52668510
|
|
76 4.52668510
|
|
77 4.85371646
|
|
78 5.23438281
|
|
79 5.77935588
|
|
80 5.95035885
|
|
81 5.95035885
|
|
82 6.71488869
|
|
83 8.79706853
|
|
84 9.57429700
|
|
|
|
Total CPU time for RHF = 0.830 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 12.227 seconds
|
|
|
|
|
|
************************************************
|
|
| One-shot G0W0 calculation |
|
|
************************************************
|
|
|
|
|
|
|
|
|
|
|
|
*** Quasiparticle energies obtained by linearization ***
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| RPA@G0W0 calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.508316 | 13.831985 |
|
|
| 2 | 0.508316 | 13.831985 |
|
|
| 3 | 0.575509 | 15.660391 |
|
|
| 4 | 0.575509 | 15.660391 |
|
|
| 5 | 0.584856 | 15.914732 |
|
|
| 6 | 0.587774 | 15.994148 |
|
|
| 7 | 0.587774 | 15.994148 |
|
|
| 8 | 0.600947 | 16.352601 |
|
|
| 9 | 0.629596 | 17.132180 |
|
|
| 10 | 0.629596 | 17.132180 |
|
|
| 11 | 0.657783 | 17.899180 |
|
|
| 12 | 0.659675 | 17.950667 |
|
|
| 13 | 0.659675 | 17.950667 |
|
|
| 14 | 0.716084 | 19.485638 |
|
|
| 15 | 0.721998 | 19.646560 |
|
|
| 16 | 0.721998 | 19.646560 |
|
|
| 17 | 0.728100 | 19.812609 |
|
|
| 18 | 0.734348 | 19.982634 |
|
|
| 19 | 0.734348 | 19.982634 |
|
|
| 20 | 0.736707 | 20.046809 |
|
|
| 21 | 0.791084 | 21.526496 |
|
|
| 22 | 0.810587 | 22.057209 |
|
|
| 23 | 0.810587 | 22.057209 |
|
|
| 24 | 0.827802 | 22.525641 |
|
|
| 25 | 0.849178 | 23.107306 |
|
|
| 26 | 0.849178 | 23.107306 |
|
|
| 27 | 0.851572 | 23.172444 |
|
|
| 28 | 0.851572 | 23.172444 |
|
|
| 29 | 0.865900 | 23.562326 |
|
|
| 30 | 0.865900 | 23.562326 |
|
|
| 31 | 0.905517 | 24.640370 |
|
|
| 32 | 0.905517 | 24.640370 |
|
|
-------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------
|
|
One-shot G0W0 calculation
|
|
-------------------------------------------------------------------------------
|
|
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
|
|
-------------------------------------------------------------------------------
|
|
| 1 | -2853.161612 | 21.768753 | 0.819591 | -2835.320139 |
|
|
| 2 | -287.791002 | 2.151495 | 0.091996 | -287.593073 |
|
|
| 3 | -218.868085 | 9.307387 | 0.844496 | -211.008030 |
|
|
| 4 | -218.809026 | 9.490014 | 0.861319 | -210.635093 |
|
|
| 5 | -218.809026 | 9.490014 | 0.861319 | -210.635093 |
|
|
| 6 | -30.403540 | 3.196793 | 0.289756 | -29.477251 |
|
|
| 7 | -17.014553 | 0.149213 | 0.938310 | -16.874546 |
|
|
| 8 | -12.981275 | 0.211831 | 0.938582 | -12.782454 |
|
|
| 9 | -12.981275 | 0.211831 | 0.938582 | -12.782454 |
|
|
| 10 | 0.792223 | -0.149222 | 0.995051 | 0.643739 |
|
|
| 11 | 2.638340 | -0.148942 | 0.995092 | 2.490130 |
|
|
| 12 | 2.933457 | -0.132323 | 0.995181 | 2.801772 |
|
|
| 13 | 2.933457 | -0.132323 | 0.995181 | 2.801772 |
|
|
| 14 | 3.885659 | -0.570999 | 0.980487 | 3.325802 |
|
|
| 15 | 4.713136 | -0.364272 | 0.987354 | 4.353470 |
|
|
| 16 | 6.504363 | -0.418808 | 0.986278 | 6.091301 |
|
|
| 17 | 6.504363 | -0.418808 | 0.986278 | 6.091301 |
|
|
| 18 | 8.801893 | -0.674051 | 0.976816 | 8.143469 |
|
|
| 19 | 9.520538 | -0.592691 | 0.979874 | 8.939776 |
|
|
| 20 | 9.520538 | -0.592691 | 0.979874 | 8.939776 |
|
|
| 21 | 10.106465 | -0.442265 | 0.985092 | 9.670793 |
|
|
| 22 | 11.736778 | -0.667064 | 0.978328 | 11.084170 |
|
|
| 23 | 11.736778 | -0.667064 | 0.978328 | 11.084170 |
|
|
| 24 | 13.398181 | -0.814780 | 0.970677 | 12.607294 |
|
|
| 25 | 13.448981 | -0.718984 | 0.973731 | 12.748883 |
|
|
| 26 | 13.448981 | -0.718984 | 0.973731 | 12.748883 |
|
|
| 27 | 13.709710 | -0.785303 | 0.975625 | 12.943549 |
|
|
| 28 | 20.115901 | -0.922989 | 0.690653 | 19.478435 |
|
|
| 29 | 22.953931 | -1.042116 | 0.385222 | 22.552484 |
|
|
| 30 | 22.953931 | -1.042116 | 0.385222 | 22.552484 |
|
|
| 31 | 22.973874 | -1.334292 | 0.787670 | 21.922892 |
|
|
| 32 | 23.433468 | -1.200345 | 0.662137 | 22.638676 |
|
|
| 33 | 23.433468 | -1.200345 | 0.662137 | 22.638676 |
|
|
| 34 | 25.455418 | -2.507294 | 0.446891 | 24.334930 |
|
|
| 35 | 25.455418 | -2.507294 | 0.446891 | 24.334930 |
|
|
| 36 | 25.906494 | -1.744734 | 0.737970 | 24.618932 |
|
|
| 37 | 25.906494 | -1.744734 | 0.737970 | 24.618932 |
|
|
| 38 | 28.516186 | -1.508881 | 0.708383 | 27.447320 |
|
|
| 39 | 31.201642 | -3.444119 | 0.100798 | 30.854481 |
|
|
| 40 | 32.350458 | -2.651180 | 0.391296 | 31.313061 |
|
|
| 41 | 32.350458 | -2.651180 | 0.391296 | 31.313061 |
|
|
| 42 | 35.178476 | -1.927497 | 0.136075 | 34.916193 |
|
|
| 43 | 35.178476 | -1.927497 | 0.136075 | 34.916193 |
|
|
| 44 | 36.511696 | -2.361298 | 0.293384 | 35.818929 |
|
|
| 45 | 36.511696 | -2.361298 | 0.293384 | 35.818929 |
|
|
| 46 | 37.423767 | -1.514777 | 0.311702 | 36.951608 |
|
|
| 47 | 37.423767 | -1.514777 | 0.311702 | 36.951608 |
|
|
| 48 | 39.347057 | -2.249930 | 0.443413 | 38.349408 |
|
|
| 49 | 44.505735 | -1.680967 | 0.477980 | 43.702267 |
|
|
| 50 | 48.559667 | -3.379771 | 0.199610 | 47.885030 |
|
|
| 51 | 49.325783 | -2.770433 | 0.287454 | 48.529413 |
|
|
| 52 | 49.325783 | -2.770433 | 0.287454 | 48.529413 |
|
|
| 53 | 56.883949 | -2.486583 | 0.077649 | 56.690868 |
|
|
| 54 | 68.439177 | -2.805931 | 0.218826 | 67.825165 |
|
|
| 55 | 68.439177 | -2.805931 | 0.218826 | 67.825165 |
|
|
| 56 | 71.669215 | -4.184361 | 0.068696 | 71.381765 |
|
|
| 57 | 71.669215 | -4.184361 | 0.068696 | 71.381765 |
|
|
| 58 | 76.588277 | -3.201577 | 0.075779 | 76.345664 |
|
|
| 59 | 82.133938 | -1.253510 | 0.189754 | 81.896079 |
|
|
| 60 | 82.133938 | -1.253510 | 0.189754 | 81.896079 |
|
|
| 61 | 83.179030 | -0.941487 | 0.181978 | 83.007701 |
|
|
| 62 | 83.179030 | -0.941487 | 0.181978 | 83.007701 |
|
|
| 63 | 83.320729 | -2.015771 | 0.108855 | 83.101302 |
|
|
| 64 | 83.320729 | -2.015771 | 0.108855 | 83.101302 |
|
|
| 65 | 85.979657 | -8.888985 | 0.050254 | 85.532953 |
|
|
| 66 | 85.979657 | -8.888985 | 0.050254 | 85.532953 |
|
|
| 67 | 88.760008 | -2.207776 | 0.234404 | 88.242496 |
|
|
| 68 | 91.300974 | -1.914174 | 0.098788 | 91.111877 |
|
|
| 69 | 94.364218 | -1.753711 | 0.275737 | 93.880656 |
|
|
| 70 | 106.380462 | -1.739380 | 0.176228 | 106.073935 |
|
|
| 71 | 106.380462 | -1.739380 | 0.176228 | 106.073935 |
|
|
| 72 | 116.327987 | -2.121950 | 0.200666 | 115.902184 |
|
|
| 73 | 119.742579 | -1.801196 | 0.379531 | 119.058969 |
|
|
| 74 | 119.742579 | -1.801196 | 0.379531 | 119.058969 |
|
|
| 75 | 123.177376 | -3.404619 | 0.134495 | 122.719470 |
|
|
| 76 | 123.177376 | -3.404619 | 0.134495 | 122.719470 |
|
|
| 77 | 132.076352 | -3.669294 | 0.080005 | 131.782790 |
|
|
| 78 | 142.434811 | -2.206505 | 0.233130 | 141.920409 |
|
|
| 79 | 157.264284 | -0.462233 | 0.243193 | 157.151872 |
|
|
| 80 | 161.917512 | -2.767534 | 0.083189 | 161.687283 |
|
|
| 81 | 161.917512 | -2.767534 | 0.083189 | 161.687283 |
|
|
| 82 | 182.721428 | -1.476179 | 0.109428 | 182.559893 |
|
|
| 83 | 239.380428 | 0.074698 | 0.671127 | 239.430559 |
|
|
| 84 | 260.529892 | -2.452041 | 0.471638 | 259.373416 |
|
|
-------------------------------------------------------------------------------
|
|
G0W0 HOMO energy (eV): -12.782454
|
|
G0W0 LUMO energy (eV): 0.643739
|
|
G0W0 HOMO-LUMO gap (eV): 13.426194
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@RPA@G0W0 correlation energy (singlet) = -0.3156856341
|
|
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
|
|
Tr@RPA@G0W0 correlation energy = -0.3156856341
|
|
Tr@RPA@G0W0 total energy = -460.4236436749
|
|
-------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: singlet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.304889 | 8.296449 |
|
|
| 2 | 0.304889 | 8.296449 |
|
|
| 3 | 0.369394 | 10.051722 |
|
|
| 4 | 0.369394 | 10.051722 |
|
|
| 5 | 0.390114 | 10.615534 |
|
|
| 6 | 0.390114 | 10.615534 |
|
|
| 7 | 0.398192 | 10.835350 |
|
|
| 8 | 0.398192 | 10.835350 |
|
|
| 9 | 0.399723 | 10.877022 |
|
|
| 10 | 0.412636 | 11.228404 |
|
|
| 11 | 0.444228 | 12.088056 |
|
|
| 12 | 0.444228 | 12.088056 |
|
|
| 13 | 0.457987 | 12.462457 |
|
|
| 14 | 0.458532 | 12.477282 |
|
|
| 15 | 0.458532 | 12.477282 |
|
|
| 16 | 0.459395 | 12.500779 |
|
|
| 17 | 0.484046 | 13.171563 |
|
|
| 18 | 0.523786 | 14.252938 |
|
|
| 19 | 0.523786 | 14.252938 |
|
|
| 20 | 0.544304 | 14.811269 |
|
|
| 21 | 0.544304 | 14.811269 |
|
|
| 22 | 0.544999 | 14.830182 |
|
|
| 23 | 0.552070 | 15.022585 |
|
|
| 24 | 0.552070 | 15.022585 |
|
|
| 25 | 0.560130 | 15.241914 |
|
|
| 26 | 0.572687 | 15.583609 |
|
|
| 27 | 0.572687 | 15.583609 |
|
|
| 28 | 0.592926 | 16.134326 |
|
|
| 29 | 0.620924 | 16.896213 |
|
|
| 30 | 0.620924 | 16.896213 |
|
|
| 31 | 0.632019 | 17.198126 |
|
|
| 32 | 0.632019 | 17.198126 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 8.296449 eV
|
|
--------------------------------
|
|
8 -> 10 = 0.522990
|
|
8 -> 14 = -0.448719
|
|
8 -> 18 = 0.126351
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 8.296449 eV
|
|
--------------------------------
|
|
9 -> 10 = 0.522990
|
|
9 -> 14 = -0.448719
|
|
9 -> 18 = 0.126351
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 10.051722 eV
|
|
--------------------------------
|
|
8 -> 10 = 0.390680
|
|
8 -> 14 = 0.342445
|
|
8 -> 15 = -0.433261
|
|
8 -> 18 = -0.183250
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 10.051722 eV
|
|
--------------------------------
|
|
9 -> 10 = -0.390680
|
|
9 -> 14 = -0.342445
|
|
9 -> 15 = 0.433261
|
|
9 -> 18 = 0.183250
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.615534 eV
|
|
--------------------------------
|
|
8 -> 11 = -0.691862
|
|
8 -> 21 = 0.105242
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 10.615534 eV
|
|
--------------------------------
|
|
9 -> 11 = 0.691862
|
|
9 -> 21 = -0.105242
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 10.835350 eV
|
|
--------------------------------
|
|
8 -> 12 = -0.487550
|
|
9 -> 13 = 0.487550
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 10.835350 eV
|
|
--------------------------------
|
|
8 -> 13 = 0.487550
|
|
9 -> 12 = 0.487550
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 10.877022 eV
|
|
--------------------------------
|
|
8 -> 13 = 0.488665
|
|
9 -> 12 = -0.488665
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 11.228404 eV
|
|
--------------------------------
|
|
7 -> 10 = -0.099470
|
|
7 -> 14 = 0.104713
|
|
8 -> 12 = 0.483106
|
|
9 -> 13 = 0.483106
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 13.426194 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 8.296449 8.190324 -0.106125 1.009230
|
|
2 8.296449 8.190324 -0.106125 1.009230
|
|
3 10.051722 9.950185 -0.101537 1.008357
|
|
4 10.051722 9.950185 -0.101537 1.008357
|
|
5 10.615534 10.586069 -0.029465 1.003459
|
|
6 10.615534 10.586069 -0.029465 1.003459
|
|
7 10.835350 10.804371 -0.030979 1.003552
|
|
8 10.835350 10.804371 -0.030979 1.003552
|
|
9 10.877022 10.848637 -0.028386 1.003106
|
|
10 11.228404 11.200323 -0.028081 1.003854
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------
|
|
| BSE calculation: triplet manifold |
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.281927 | 7.671633 |
|
|
| 2 | 0.281927 | 7.671633 |
|
|
| 3 | 0.348975 | 9.496088 |
|
|
| 4 | 0.348975 | 9.496088 |
|
|
| 5 | 0.381050 | 10.368897 |
|
|
| 6 | 0.386176 | 10.508386 |
|
|
| 7 | 0.386176 | 10.508386 |
|
|
| 8 | 0.390562 | 10.627739 |
|
|
| 9 | 0.390941 | 10.638057 |
|
|
| 10 | 0.390941 | 10.638057 |
|
|
| 11 | 0.399723 | 10.877022 |
|
|
| 12 | 0.429004 | 11.673799 |
|
|
| 13 | 0.434315 | 11.818311 |
|
|
| 14 | 0.434315 | 11.818311 |
|
|
| 15 | 0.442050 | 12.028781 |
|
|
| 16 | 0.442050 | 12.028781 |
|
|
| 17 | 0.457987 | 12.462457 |
|
|
| 18 | 0.489007 | 13.306557 |
|
|
| 19 | 0.489007 | 13.306557 |
|
|
| 20 | 0.491483 | 13.373943 |
|
|
| 21 | 0.491483 | 13.373943 |
|
|
| 22 | 0.491848 | 13.383878 |
|
|
| 23 | 0.530902 | 14.446566 |
|
|
| 24 | 0.543964 | 14.802026 |
|
|
| 25 | 0.543964 | 14.802026 |
|
|
| 26 | 0.547550 | 14.899588 |
|
|
| 27 | 0.547550 | 14.899588 |
|
|
| 28 | 0.582832 | 15.859653 |
|
|
| 29 | 0.582832 | 15.859653 |
|
|
| 30 | 0.585130 | 15.922212 |
|
|
| 31 | 0.604813 | 16.457790 |
|
|
| 32 | 0.616850 | 16.785356 |
|
|
-------------------------------------------------------------
|
|
|
|
|
|
--------------------------------
|
|
Excitation n. 1: 7.671633 eV
|
|
--------------------------------
|
|
8 -> 10 = -0.111255
|
|
8 -> 14 = 0.126063
|
|
9 -> 10 = 0.424857
|
|
9 -> 14 = -0.481406
|
|
9 -> 15 = 0.110581
|
|
9 -> 18 = 0.184729
|
|
|
|
--------------------------------
|
|
Excitation n. 2: 7.671633 eV
|
|
--------------------------------
|
|
8 -> 10 = -0.424857
|
|
8 -> 14 = 0.481406
|
|
8 -> 15 = -0.110581
|
|
8 -> 18 = -0.184729
|
|
9 -> 10 = -0.111255
|
|
9 -> 14 = 0.126063
|
|
|
|
--------------------------------
|
|
Excitation n. 3: 9.496088 eV
|
|
--------------------------------
|
|
9 -> 10 = -0.436933
|
|
9 -> 14 = -0.206616
|
|
9 -> 15 = 0.456281
|
|
9 -> 18 = 0.189276
|
|
9 -> 27 = -0.086120
|
|
|
|
--------------------------------
|
|
Excitation n. 4: 9.496088 eV
|
|
--------------------------------
|
|
8 -> 10 = 0.436933
|
|
8 -> 14 = 0.206616
|
|
8 -> 15 = -0.456281
|
|
8 -> 18 = -0.189276
|
|
8 -> 27 = 0.086120
|
|
|
|
--------------------------------
|
|
Excitation n. 5: 10.368897 eV
|
|
--------------------------------
|
|
7 -> 14 = -0.103179
|
|
8 -> 12 = 0.466746
|
|
8 -> 17 = -0.103062
|
|
8 -> 26 = -0.095698
|
|
9 -> 13 = 0.466746
|
|
9 -> 16 = -0.103062
|
|
9 -> 25 = 0.095698
|
|
|
|
--------------------------------
|
|
Excitation n. 6: 10.508386 eV
|
|
--------------------------------
|
|
8 -> 10 = 0.074608
|
|
8 -> 11 = -0.632998
|
|
8 -> 21 = 0.108273
|
|
9 -> 11 = -0.262078
|
|
|
|
--------------------------------
|
|
Excitation n. 7: 10.508386 eV
|
|
--------------------------------
|
|
8 -> 11 = 0.262078
|
|
9 -> 10 = 0.074608
|
|
9 -> 11 = -0.632998
|
|
9 -> 21 = 0.108273
|
|
|
|
--------------------------------
|
|
Excitation n. 8: 10.627739 eV
|
|
--------------------------------
|
|
7 -> 10 = 0.329365
|
|
7 -> 14 = -0.503998
|
|
7 -> 15 = 0.180892
|
|
7 -> 18 = 0.223869
|
|
7 -> 24 = 0.089642
|
|
8 -> 12 = -0.111751
|
|
8 -> 17 = -0.078521
|
|
9 -> 13 = -0.111751
|
|
9 -> 16 = -0.078521
|
|
|
|
--------------------------------
|
|
Excitation n. 9: 10.638057 eV
|
|
--------------------------------
|
|
8 -> 12 = 0.400109
|
|
8 -> 13 = -0.275210
|
|
9 -> 12 = -0.275210
|
|
9 -> 13 = -0.400109
|
|
|
|
--------------------------------
|
|
Excitation n. 10: 10.638057 eV
|
|
--------------------------------
|
|
8 -> 12 = -0.275210
|
|
8 -> 13 = -0.400109
|
|
9 -> 12 = -0.400109
|
|
9 -> 13 = 0.275210
|
|
|
|
---------------------------------------------------------------------------------------------------
|
|
First-order dynamical correction to static Bethe-Salpeter excitation energies
|
|
---------------------------------------------------------------------------------------------------
|
|
BSE neutral excitation must be lower than the GW gap = 13.426194 eV
|
|
---------------------------------------------------------------------------------------------------
|
|
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
|
|
---------------------------------------------------------------------------------------------------
|
|
1 7.671633 7.477314 -0.194319 1.012851
|
|
2 7.671633 7.477314 -0.194319 1.012851
|
|
3 9.496088 9.375682 -0.120406 1.007998
|
|
4 9.496088 9.375682 -0.120406 1.007998
|
|
5 10.368897 10.287939 -0.080958 1.006169
|
|
6 10.508386 10.470978 -0.037408 1.003654
|
|
7 10.508386 10.470978 -0.037408 1.003654
|
|
8 10.627739 10.302286 -0.325454 1.018946
|
|
9 10.638057 10.590716 -0.047341 1.004114
|
|
10 10.638057 10.590716 -0.047341 1.004114
|
|
---------------------------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
Tr@BSE@G0W0 correlation energy (singlet) = -0.2469452106
|
|
Tr@BSE@G0W0 correlation energy (triplet) = -0.0632082249
|
|
Tr@BSE@G0W0 correlation energy = -0.3101534354
|
|
Tr@BSE@G0W0 total energy = -460.4181114763
|
|
-------------------------------------------------------------------------------
|
|
|
|
Total CPU time for G0W0 = 108.967 seconds
|
|
|
|
Total CPU time for QuAcK = 124.604 seconds
|
|
|