2677 lines
195 KiB
Plaintext
2677 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 3.527745 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 2
|
||
Number of spin-down electron 0
|
||
Total number of electron 2
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of core electron 0
|
||
Number of Rydberg electron 0
|
||
----------------------
|
||
|
||
------------------
|
||
Molecular geometry
|
||
------------------
|
||
Atom n. 1
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
Atom n. 2
|
||
Z = 1.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 4.8188016199
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 0.2075204748
|
||
------------------
|
||
|
||
Gaussian basis set
|
||
------------------
|
||
Atom n. 1
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Atom n. 2
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 6
|
||
Exponents Contraction
|
||
82.6400000000 0.0020060000
|
||
12.4100000000 0.0153430000
|
||
2.8240000000 0.0755790000
|
||
0.7977000000 0.2568750000
|
||
0.2581000000 0.4973680000
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
||
------------------
|
||
Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.123 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -0.9860310570 | -0.6329108661 | 1.000000 |
|
||
| 2 | -0.9962215310 | -0.6315646250 | 0.021724 |
|
||
| 3 | -0.9974484717 | -0.6307092463 | 0.008532 |
|
||
| 4 | -0.9976119205 | -0.6303623787 | 0.003320 |
|
||
| 5 | -0.9976347036 | -0.6302281685 | 0.001288 |
|
||
| 6 | -0.9976379528 | -0.6301762492 | 0.000500 |
|
||
| 7 | -0.9976384231 | -0.6301560878 | 0.000194 |
|
||
| 8 | -0.9976384921 | -0.6301482408 | 0.000076 |
|
||
| 9 | -0.9976385023 | -0.6301451839 | 0.000030 |
|
||
| 10 | -0.9976385038 | -0.6301439926 | 0.000012 |
|
||
| 11 | -0.9976385041 | -0.6301435284 | 0.000005 |
|
||
| 12 | -0.9976385041 | -0.6301433476 | 0.000002 |
|
||
| 13 | -0.9976385041 | -0.6301432772 | 0.000001 |
|
||
| 14 | -0.9976385041 | -0.6301432497 | 0.000000 |
|
||
| 15 | -0.9976385041 | -0.6301432391 | 0.000000 |
|
||
| 16 | -0.9976385041 | -0.6301432349 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4094468832 au
|
||
One-electron a energy: -1.4094468832 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0139648652 au
|
||
Kinetic a energy: 1.0139648652 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4234117484 au
|
||
Potential a energy: -2.4234117484 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2042879043 au
|
||
Two-electron aa energy: 0.2042879043 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8344311392 au
|
||
Hartree aa energy: 0.8344311392 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6301432349 au
|
||
Exchange a energy: -0.6301432349 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2051589789 au
|
||
Nuclear repulsion: 0.2075204748 au
|
||
UHF energy: -0.9976385041 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.932219 eV
|
||
UHF LUMO a energy: 6.643031 eV
|
||
UHF HOMOa-LUMOa gap: 19.575250 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.631154 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.69437541 0.74035508 -0.04097350 -0.08203973 0.13050007
|
||
2 0.00447895 -0.00273834 -0.18375993 -0.18010228 0.03684660
|
||
3 0.00425023 -0.00205500 1.88824335 1.91875022 -0.13780615
|
||
4 0.01784427 0.01517650 -1.29380745 -1.74835276 0.02432758
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00007656 0.00023970 0.04139913 0.01085913 -0.39806079
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00100037 -0.00243716 -0.15584090 -0.02951668 1.43348503
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00335042 -0.00317999 0.10904327 0.01511437 -0.89894561
|
||
14 -0.00052432 0.00048714 -0.01597301 -0.01800813 0.00013199
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00052432 0.00048714 -0.01597301 -0.01800813 0.00013199
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00036678 0.00053765 -0.01947889 -0.01454427 0.00208584
|
||
20 0.00023538 0.00092331 -0.20702464 -0.19367281 0.02178811
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00023538 0.00092331 -0.20702464 -0.19367281 0.02178811
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00112160 -0.00003853 -0.18818286 -0.21044114 0.00364159
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00011994 0.00031669 0.02643958 0.00710460 -0.25769112
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00011994 0.00031669 0.02643958 0.00710460 -0.25769112
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00008189 0.00058477 0.06063948 0.01442768 -0.57728683
|
||
36 -0.69437575 -0.74035472 -0.04097359 0.08203970 0.13050012
|
||
37 0.00447896 0.00273835 -0.18376018 0.18010202 0.03684654
|
||
38 0.00425018 0.00205500 1.88824609 -1.91874747 -0.13780560
|
||
39 0.01784428 -0.01517654 -1.29380995 1.74835089 0.02432715
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00007657 0.00023974 -0.04139916 0.01085916 0.39806084
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00100031 -0.00243730 0.15584100 -0.02951677 -1.43348518
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00335049 -0.00317987 -0.10904333 0.01511440 0.89894572
|
||
49 -0.00052432 -0.00048714 -0.01597304 0.01800811 0.00013199
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00052432 -0.00048714 -0.01597304 0.01800811 0.00013199
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00036678 -0.00053765 -0.01947891 0.01454425 0.00208584
|
||
55 0.00023539 -0.00092331 -0.20702491 0.19367251 0.02178805
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00023539 -0.00092331 -0.20702491 0.19367251 0.02178805
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00112160 0.00003853 -0.18818316 0.21044086 0.00364153
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00011993 0.00031671 -0.02643960 0.00710462 0.25769115
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00011993 0.00031671 -0.02643960 0.00710462 0.25769115
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00008187 0.00058483 -0.06063953 0.01442772 0.57728689
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15398474
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10691641
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.77915607
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.72896261
|
||
5 -0.50848323 -0.11794933 -0.31487302 0.39507513 0.00000000
|
||
6 0.11794933 -0.50848323 -0.39507513 -0.31487302 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.56842308
|
||
8 1.83715779 0.42615274 1.13536175 -1.42455263 0.00000000
|
||
9 -0.42615274 1.83715779 1.42455263 1.13536175 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.05079453
|
||
11 -1.01397519 -0.23520479 -0.66877593 0.83912155 0.00000000
|
||
12 0.23520479 -1.01397519 -0.83912155 -0.66877593 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.30091655
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192593
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00234476 0.00054390 -0.00161852 0.00203078 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192593
|
||
18 -0.00054390 0.00234476 -0.00203078 -0.00161852 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01159571
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09457968
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01147153 -0.00266097 0.00792858 -0.00994809 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09457968
|
||
24 0.00266097 -0.01147153 0.00994809 0.00792858 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03427658
|
||
26 -0.74058979 -0.17178948 -0.45757317 0.57412280 0.00000000
|
||
27 0.07682659 -0.33120182 -0.25675552 -0.20463294 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738433
|
||
29 -0.33120182 -0.07682659 -0.20463294 0.25675552 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.33231821 -0.07708555 -0.20387658 0.25580650 0.00000000
|
||
32 0.17178948 -0.74058979 -0.57412280 -0.45757317 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738433
|
||
34 0.07708555 -0.33231821 -0.25580650 -0.20387658 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.81864739
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.15398481
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10691647
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.77915638
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.72896267
|
||
40 -0.50848341 -0.11794937 0.31487289 -0.39507497 0.00000000
|
||
41 0.11794937 -0.50848341 0.39507497 0.31487289 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.56842304
|
||
43 1.83715845 0.42615290 -1.13536127 1.42455203 0.00000000
|
||
44 -0.42615290 1.83715845 -1.42455203 -1.13536127 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.05079437
|
||
46 -1.01397559 -0.23520488 0.66877567 -0.83912123 0.00000000
|
||
47 0.23520488 -1.01397559 0.83912123 0.66877567 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.30091646
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00192593
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00234476 -0.00054390 -0.00161852 0.00203078 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00192593
|
||
53 0.00054390 -0.00234476 -0.00203078 -0.00161852 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01159572
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09457972
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01147152 0.00266097 0.00792859 -0.00994810 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09457972
|
||
59 -0.00266097 0.01147152 0.00994810 0.00792859 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03427660
|
||
61 -0.74059006 -0.17178954 0.45757298 -0.57412255 0.00000000
|
||
62 0.07682662 -0.33120194 0.25675541 0.20463286 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738430
|
||
64 -0.33120194 -0.07682662 0.20463286 -0.25675541 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.33231833 -0.07708558 0.20387649 -0.25580639 0.00000000
|
||
67 0.17178954 -0.74059006 0.57412255 0.45757298 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738430
|
||
69 0.07708558 -0.33231833 0.25580639 0.20387649 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.81864733
|
||
11 12 13 14 15
|
||
1 2.00162612 -2.06521455 0.00000000 0.00000000 -0.03746407
|
||
2 0.89625849 -0.96879938 0.00000000 0.00000000 0.12960661
|
||
3 -4.64224212 4.92726736 0.00000000 0.00000000 -0.14629436
|
||
4 0.41132097 -0.65389483 0.00000000 0.00000000 0.32645818
|
||
5 0.00000000 0.00000000 -1.26251562 0.86329256 0.00000000
|
||
6 0.00000000 0.00000000 0.86329256 1.26251562 0.00000000
|
||
7 0.09011352 0.10845705 0.00000000 0.00000000 1.57072637
|
||
8 0.00000000 0.00000000 4.79115688 -3.27613380 0.00000000
|
||
9 0.00000000 0.00000000 -3.27613380 -4.79115688 0.00000000
|
||
10 -0.31861252 -0.39038507 0.00000000 0.00000000 -5.94723080
|
||
11 0.00000000 0.00000000 -0.87674190 0.59950526 0.00000000
|
||
12 0.00000000 0.00000000 0.59950526 0.87674190 0.00000000
|
||
13 0.12528438 0.10167180 0.00000000 0.00000000 1.32767288
|
||
14 0.03648805 -0.04797677 0.00000000 0.00000000 -0.02686962
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01669868 -0.01141835 0.00000000
|
||
17 0.03648805 -0.04797677 0.00000000 0.00000000 -0.02686962
|
||
18 0.00000000 0.00000000 -0.01141835 -0.01669868 0.00000000
|
||
19 0.05138209 -0.03204180 0.00000000 0.00000000 0.03645108
|
||
20 0.69195105 -0.67435435 0.00000000 0.00000000 0.12119665
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.10879914 0.07439550 0.00000000
|
||
23 0.69195105 -0.67435435 0.00000000 0.00000000 0.12119665
|
||
24 0.00000000 0.00000000 0.07439550 0.10879914 0.00000000
|
||
25 0.60601518 -0.77237494 0.00000000 0.00000000 -0.34114943
|
||
26 0.00000000 0.00000000 -1.86683676 1.27651988 0.00000000
|
||
27 0.00000000 0.00000000 0.57087705 0.83487478 0.00000000
|
||
28 0.06137598 0.07361002 0.00000000 0.00000000 1.03470840
|
||
29 0.00000000 0.00000000 -0.83487478 0.57087705 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.83749617 0.57266952 0.00000000
|
||
32 0.00000000 0.00000000 1.27651988 1.86683676 0.00000000
|
||
33 0.06137598 0.07361002 0.00000000 0.00000000 1.03470840
|
||
34 0.00000000 0.00000000 0.57266952 0.83749617 0.00000000
|
||
35 0.13129088 0.15801399 0.00000000 0.00000000 2.30756148
|
||
36 2.00162664 2.06521403 0.00000000 0.00000000 0.03746400
|
||
37 0.89625874 0.96879916 0.00000000 0.00000000 -0.12960663
|
||
38 -4.64224335 -4.92726616 0.00000000 0.00000000 0.14629457
|
||
39 0.41132111 0.65389473 0.00000000 0.00000000 -0.32645819
|
||
40 0.00000000 0.00000000 -1.26251626 0.86329300 0.00000000
|
||
41 0.00000000 0.00000000 0.86329300 1.26251626 0.00000000
|
||
42 -0.09011347 0.10845709 0.00000000 0.00000000 1.57072699
|
||
43 0.00000000 0.00000000 4.79115931 -3.27613546 0.00000000
|
||
44 0.00000000 0.00000000 -3.27613546 -4.79115931 0.00000000
|
||
45 0.31861234 -0.39038520 0.00000000 0.00000000 -5.94723320
|
||
46 0.00000000 0.00000000 -0.87674238 0.59950559 0.00000000
|
||
47 0.00000000 0.00000000 0.59950559 0.87674238 0.00000000
|
||
48 -0.12528429 0.10167185 0.00000000 0.00000000 1.32767332
|
||
49 0.03648806 0.04797676 0.00000000 0.00000000 0.02686961
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01669867 0.01141835 0.00000000
|
||
52 0.03648806 0.04797676 0.00000000 0.00000000 0.02686961
|
||
53 0.00000000 0.00000000 0.01141835 0.01669867 0.00000000
|
||
54 0.05138210 0.03204178 0.00000000 0.00000000 -0.03645108
|
||
55 0.69195121 0.67435417 0.00000000 0.00000000 -0.12119668
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.10879912 -0.07439549 0.00000000
|
||
58 0.69195121 0.67435417 0.00000000 0.00000000 -0.12119668
|
||
59 0.00000000 0.00000000 -0.07439549 -0.10879912 0.00000000
|
||
60 0.60601537 0.77237478 0.00000000 0.00000000 0.34114934
|
||
61 0.00000000 0.00000000 -1.86683771 1.27652053 0.00000000
|
||
62 0.00000000 0.00000000 0.57087734 0.83487520 0.00000000
|
||
63 -0.06137595 0.07361004 0.00000000 0.00000000 1.03470881
|
||
64 0.00000000 0.00000000 -0.83487520 0.57087734 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.83749658 0.57266980 0.00000000
|
||
67 0.00000000 0.00000000 1.27652053 1.86683771 0.00000000
|
||
68 -0.06137595 0.07361004 0.00000000 0.00000000 1.03470881
|
||
69 0.00000000 0.00000000 0.57266980 0.83749658 0.00000000
|
||
70 -0.13129080 0.15801405 0.00000000 0.00000000 2.30756240
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.20126866 -0.01001788 0.00000000
|
||
2 0.00000000 0.00000000 -0.10955111 0.15328634 0.00000000
|
||
3 0.00000000 0.00000000 0.59462725 -0.11153236 0.00000000
|
||
4 0.00000000 0.00000000 -0.05806121 0.08586373 0.00000000
|
||
5 0.91767073 1.29704098 0.00000000 0.00000000 -0.26083731
|
||
6 -1.29704098 0.91767073 0.00000000 0.00000000 0.12939554
|
||
7 0.00000000 0.00000000 -1.29627720 -0.73888094 0.00000000
|
||
8 -3.48500910 -4.92573150 0.00000000 0.00000000 1.00349500
|
||
9 4.92573150 -3.48500910 0.00000000 0.00000000 -0.49781138
|
||
10 0.00000000 0.00000000 4.96300970 2.82264203 0.00000000
|
||
11 0.68749368 0.97170744 0.00000000 0.00000000 -0.21894217
|
||
12 -0.97170744 0.68749368 0.00000000 0.00000000 0.10861230
|
||
13 0.00000000 0.00000000 -0.88180141 -0.57144217 0.00000000
|
||
14 0.00000000 0.00000000 -0.02691133 0.04277156 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01374314 0.01942463 0.00000000 0.00000000 -0.09290727
|
||
17 0.00000000 0.00000000 -0.02691133 0.04277156 0.00000000
|
||
18 -0.01942463 0.01374314 0.00000000 0.00000000 0.04608921
|
||
19 0.00000000 0.00000000 0.03849673 -0.10449703 0.00000000
|
||
20 0.00000000 0.00000000 0.06626620 -0.37812138 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.09291447 -0.13132583 0.00000000 0.00000000 0.67152726
|
||
23 0.00000000 0.00000000 0.06626620 -0.37812138 0.00000000
|
||
24 0.13132583 -0.09291447 0.00000000 0.00000000 -0.33312963
|
||
25 0.00000000 0.00000000 -0.39786347 0.65300300 0.00000000
|
||
26 1.35575214 1.91622771 0.00000000 0.00000000 -0.38232255
|
||
27 -0.85696308 0.60631079 0.00000000 0.00000000 0.08481927
|
||
28 0.00000000 0.00000000 -0.85323073 -0.48962461 0.00000000
|
||
29 0.60631079 0.85696308 0.00000000 0.00000000 -0.17097984
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.60446680 0.85435679 0.00000000 0.00000000 -0.16993056
|
||
32 -1.91622771 1.35575214 0.00000000 0.00000000 0.18966165
|
||
33 0.00000000 0.00000000 -0.85323073 -0.48962461 0.00000000
|
||
34 -0.85435679 0.60446680 0.00000000 0.00000000 0.08429874
|
||
35 0.00000000 0.00000000 -1.91515480 -1.09087303 0.00000000
|
||
36 0.00000000 0.00000000 -0.20126868 -0.01001791 0.00000000
|
||
37 0.00000000 0.00000000 -0.10955104 0.15328634 0.00000000
|
||
38 0.00000000 0.00000000 0.59462722 -0.11153230 0.00000000
|
||
39 0.00000000 0.00000000 -0.05806111 0.08586377 0.00000000
|
||
40 -0.91767031 -1.29704039 0.00000000 0.00000000 -0.26083708
|
||
41 1.29704039 -0.91767031 0.00000000 0.00000000 0.12939543
|
||
42 0.00000000 0.00000000 1.29627662 0.73888069 0.00000000
|
||
43 3.48500753 4.92572928 0.00000000 0.00000000 1.00349414
|
||
44 -4.92572928 3.48500753 0.00000000 0.00000000 -0.49781095
|
||
45 0.00000000 0.00000000 -4.96300753 -2.82264109 0.00000000
|
||
46 -0.68749340 -0.97170704 0.00000000 0.00000000 -0.21894198
|
||
47 0.97170704 -0.68749340 0.00000000 0.00000000 0.10861221
|
||
48 0.00000000 0.00000000 0.88180095 0.57144194 0.00000000
|
||
49 0.00000000 0.00000000 -0.02691135 0.04277156 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01374315 0.01942464 0.00000000 0.00000000 0.09290731
|
||
52 0.00000000 0.00000000 -0.02691135 0.04277156 0.00000000
|
||
53 -0.01942464 0.01374315 0.00000000 0.00000000 -0.04608924
|
||
54 0.00000000 0.00000000 0.03849675 -0.10449703 0.00000000
|
||
55 0.00000000 0.00000000 0.06626626 -0.37812140 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.09291452 -0.13132591 0.00000000 0.00000000 -0.67152760
|
||
58 0.00000000 0.00000000 0.06626626 -0.37812140 0.00000000
|
||
59 0.13132591 -0.09291452 0.00000000 0.00000000 0.33312979
|
||
60 0.00000000 0.00000000 -0.39786368 0.65300297 0.00000000
|
||
61 -1.35575152 -1.91622684 0.00000000 0.00000000 -0.38232222
|
||
62 0.85696270 -0.60631051 0.00000000 0.00000000 0.08481919
|
||
63 0.00000000 0.00000000 0.85323035 0.48962444 0.00000000
|
||
64 -0.60631051 -0.85696270 0.00000000 0.00000000 -0.17097969
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.60446653 -0.85435640 0.00000000 0.00000000 -0.16993042
|
||
67 1.91622684 -1.35575152 0.00000000 0.00000000 0.18966148
|
||
68 0.00000000 0.00000000 0.85323035 0.48962444 0.00000000
|
||
69 0.85435640 -0.60446653 0.00000000 0.00000000 0.08429867
|
||
70 0.00000000 0.00000000 1.91515395 1.09087267 0.00000000
|
||
21 22 23 24 25
|
||
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 -0.12939554 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.26083731 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.49781138 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 1.00349500 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.10861230 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.21894217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.09017793 -0.00008163 0.08988317 -0.00005298
|
||
15 0.00000000 0.00009426 0.10412850 -0.00006118 -0.10378815
|
||
16 -0.04608921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.09017793 0.00008163 -0.08988317 0.00005298
|
||
18 -0.09290727 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 -0.66054112 0.00059794 -0.66073056 0.00038946
|
||
21 0.00000000 -0.00069044 -0.76272719 0.00044971 0.76294593
|
||
22 0.33312963 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.66054112 -0.00059794 0.66073056 -0.00038946
|
||
24 0.67152726 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.18966165 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.17097984 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -0.00022949 0.00000021 -0.00001162 0.00000001
|
||
29 -0.08481927 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 -0.00000024 -0.00026499 0.00000001 0.00001342
|
||
31 -0.08429874 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.38232255 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00022949 -0.00000021 0.00001162 -0.00000001
|
||
34 -0.16993056 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.12939543 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.26083708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.49781095 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.00349414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.10861221 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.21894198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.09017855 -0.00008163 -0.08988256 0.00005298
|
||
50 0.00000000 0.00009426 0.10412921 0.00006118 0.10378743
|
||
51 0.04608924 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.09017855 0.00008163 0.08988256 -0.00005298
|
||
53 0.09290731 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 -0.66054566 0.00059794 0.66072603 -0.00038946
|
||
56 0.00000000 -0.00069045 -0.76273242 -0.00044970 -0.76294070
|
||
57 -0.33312979 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.66054566 -0.00059794 -0.66072603 0.00038946
|
||
59 -0.67152760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.18966148 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.17097969 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00022948 -0.00000021 -0.00001161 0.00000001
|
||
64 -0.08481919 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000024 0.00026499 0.00000001 0.00001341
|
||
66 -0.08429867 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.38232222 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.00022948 0.00000021 0.00001161 -0.00000001
|
||
69 -0.16993042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 0.08325654 -1.16730000 1.27253837
|
||
2 0.00000000 0.00000000 -0.18030362 0.16341351 -0.03284023
|
||
3 0.00000000 0.00000000 -0.23455632 4.11208753 -4.56732780
|
||
4 0.00000000 0.00000000 0.30151480 -0.30564163 0.45703104
|
||
5 -0.18340644 0.30873071 0.00000000 0.00000000 0.00000000
|
||
6 0.30873071 0.18340644 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.97280036 -0.06545348 -0.15337706
|
||
8 0.70766884 -1.19122920 0.00000000 0.00000000 0.00000000
|
||
9 -1.19122920 -0.70766884 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -3.75986107 0.18446172 0.54701386
|
||
11 -0.16350416 0.27522892 0.00000000 0.00000000 0.00000000
|
||
12 0.27522892 0.16350416 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 1.11075745 -0.02740494 -0.16162068
|
||
14 0.00000000 0.00000000 0.05206333 -0.09084907 0.08245535
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.05049800 -0.08500402 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.05206333 -0.09084907 0.08245535
|
||
18 -0.08500402 -0.05049800 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.06606225 -0.07929334 0.09879810
|
||
20 0.00000000 0.00000000 -0.25347442 -1.26363424 1.46039449
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.38175967 0.64262158 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.25347442 -1.26363424 1.46039449
|
||
24 0.64262158 0.38175967 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.80015680 -1.39240808 1.22750241
|
||
26 -0.26844333 0.45187454 0.00000000 0.00000000 0.00000000
|
||
27 0.20208444 0.12005151 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.64002408 -0.05034823 -0.10955895
|
||
29 -0.12005151 0.20208444 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.11869856 0.19980700 0.00000000 0.00000000 0.00000000
|
||
32 0.45187454 0.26844333 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.64002408 -0.05034823 -0.10955895
|
||
34 0.19980700 0.11869856 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 1.40020709 -0.09506608 -0.21377806
|
||
36 0.00000000 0.00000000 -0.08325656 -1.16730288 -1.27253570
|
||
37 0.00000000 0.00000000 0.18030364 0.16341358 0.03283984
|
||
38 0.00000000 0.00000000 0.23455638 4.11209792 4.56731844
|
||
39 0.00000000 0.00000000 -0.30151480 -0.30564267 -0.45703035
|
||
40 0.18340646 -0.30873075 0.00000000 0.00000000 0.00000000
|
||
41 -0.30873075 -0.18340646 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.97280030 0.06545313 -0.15337721
|
||
43 -0.70766893 1.19122935 0.00000000 0.00000000 0.00000000
|
||
44 1.19122935 0.70766893 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -3.75986081 -0.18446043 0.54701431
|
||
46 0.16350419 -0.27522896 0.00000000 0.00000000 0.00000000
|
||
47 -0.27522896 -0.16350419 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 1.11075741 0.02740454 -0.16162075
|
||
49 0.00000000 0.00000000 -0.05206332 -0.09084925 -0.08245515
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.05049798 -0.08500397 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.05206332 -0.09084925 -0.08245515
|
||
53 -0.08500397 -0.05049798 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.06606223 -0.07929357 -0.09879792
|
||
55 0.00000000 0.00000000 0.25347436 -1.26363757 -1.46039161
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.38175947 0.64262124 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.25347436 -1.26363757 -1.46039161
|
||
59 0.64262124 0.38175947 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.80015678 -1.39241086 -1.22749925
|
||
61 0.26844336 -0.45187459 0.00000000 0.00000000 0.00000000
|
||
62 -0.20208446 -0.12005152 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.64002404 0.05034798 -0.10955907
|
||
64 0.12005152 -0.20208446 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.11869857 -0.19980702 0.00000000 0.00000000 0.00000000
|
||
67 -0.45187459 -0.26844336 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.64002404 0.05034798 -0.10955907
|
||
69 -0.19980702 -0.11869857 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.40020698 0.09506558 -0.21377828
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06619179
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.04218690
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.18676222
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.29670199
|
||
5 -2.62610137 1.14547943 -2.44235280 -1.69255632 0.00000000
|
||
6 1.14547943 2.62610137 1.69255632 -2.44235280 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 3.16329049
|
||
8 8.15703767 -3.55801910 7.62533697 5.28437671 0.00000000
|
||
9 -3.55801910 -8.15703767 -5.28437671 7.62533697 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -9.97453036
|
||
11 -0.79741594 0.34782494 -0.80623788 -0.55872477 0.00000000
|
||
12 0.34782494 0.79741594 0.55872477 -0.80623788 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.28659889
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00264020
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00231212 -0.00100852 -0.00320604 -0.00222179 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00264020
|
||
18 -0.00100852 -0.00231212 0.00222179 -0.00320604 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00903432
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.00687831
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01736581 -0.00757479 -0.01876573 -0.01300470 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.00687831
|
||
24 -0.00757479 -0.01736581 0.01300470 -0.01876573 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.14139653
|
||
26 -3.92722490 1.71301663 -3.65428775 -2.53243013 0.00000000
|
||
27 0.76608433 1.75630837 1.13253718 -1.63424716 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 2.12232224
|
||
29 -1.75630837 0.76608433 -1.63424716 -1.13253718 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.76748277 0.77095849 -1.62193924 -1.12400776 0.00000000
|
||
32 1.71301663 3.92722490 2.53243013 -3.65428775 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 2.12232224
|
||
34 0.77095849 1.76748277 1.12400776 -1.62193924 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 4.66470584
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06619140
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.04218680
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.18676221
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.29670181
|
||
40 -2.62610397 1.14548056 2.44235056 1.69255476 0.00000000
|
||
41 1.14548056 2.62610397 -1.69255476 2.44235056 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 3.16330021
|
||
43 8.15704579 -3.55802264 -7.62533000 -5.28437188 0.00000000
|
||
44 -3.55802264 -8.15704579 5.28437188 -7.62533000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -9.97456070
|
||
46 -0.79741680 0.34782532 0.80623720 0.55872430 0.00000000
|
||
47 0.34782532 0.79741680 -0.55872430 0.80623720 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.28660191
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00264020
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00231212 0.00100853 -0.00320603 -0.00222179 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00264020
|
||
53 0.00100853 0.00231212 0.00222179 -0.00320603 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00903433
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00687839
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01736579 0.00757478 -0.01876575 -0.01300471 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00687839
|
||
59 0.00757478 0.01736579 0.01300471 -0.01876575 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.14139627
|
||
61 -3.92722878 1.71301833 3.65428440 2.53242780 0.00000000
|
||
62 0.76608509 1.75631010 -1.13253614 1.63424566 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 2.12232869
|
||
64 -1.75631010 0.76608509 1.63424566 1.13253614 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.76748449 0.77095924 1.62193773 1.12400671 0.00000000
|
||
67 1.71301833 3.92722878 -2.53242780 3.65428440 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 2.12232869
|
||
69 0.77095924 1.76748449 -1.12400671 1.62193773 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 4.66472038
|
||
36 37 38 39 40
|
||
1 0.10676181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.02524941 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00297051 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.05270166 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 3.03656210 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 -9.48554337 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 0.94495983 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.00219323 -0.00005147 -0.00000003 0.00032806 0.00000012
|
||
15 0.00000000 -0.00000003 0.00005943 0.00000014 -0.00037882
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00219323 0.00005147 0.00000003 -0.00032806 -0.00000012
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00457595 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.02044163 -0.00026273 -0.00000014 -0.00011499 -0.00000004
|
||
21 0.00000000 -0.00000016 0.00030338 -0.00000005 0.00013278
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.02044163 0.00026273 0.00000014 0.00011499 0.00000004
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.07803672 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 2.01619277 0.61226756 0.00032212 0.61247705 0.00022198
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00037195 -0.70698568 0.00025632 -0.70722757
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 2.01619277 -0.61226756 -0.00032212 -0.61247705 -0.00022198
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 4.54806439 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.10676209 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.02524956 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00297108 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.05270263 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -3.03655199 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 9.48551149 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.94495572 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00219322 -0.00005136 -0.00000003 -0.00032808 -0.00000012
|
||
50 0.00000000 -0.00000003 0.00005930 -0.00000014 0.00037883
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00219322 0.00005136 0.00000003 0.00032808 0.00000012
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00457591 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.02044162 -0.00026277 -0.00000014 0.00011490 0.00000004
|
||
56 0.00000000 -0.00000016 0.00030342 0.00000005 -0.00013267
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.02044162 0.00026277 0.00000014 -0.00011490 -0.00000004
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.07803718 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -2.01618599 -0.61247529 -0.00032223 0.61226932 0.00022191
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 -0.00037207 0.70722554 0.00025623 -0.70698772
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -2.01618599 0.61247529 0.00032223 -0.61226932 -0.00022191
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -4.54804948 0.00000000 0.00000000 0.00000000 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 0.00000000 0.00000000 0.00000000 0.06448719
|
||
6 -0.00000000 0.00000000 0.00000000 0.00000000 -0.01043213
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.19963201
|
||
9 0.00000000 -0.00000000 0.00000000 0.00000000 0.03229457
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.03132022
|
||
12 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00506669
|
||
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 0.00000000 0.00000000 0.00000000 0.00154135
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00024934
|
||
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 0.00000000 0.00000000 0.00000000 0.00075887
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012276
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -0.04459306 -0.55445702 -0.17319746 0.53440763 0.51552746
|
||
27 -0.74388216 0.05982787 -0.71698307 -0.23236878 -0.03729634
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.05982787 0.74388216 0.23236878 -0.71698307 0.23055088
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 -0.00000001 0.00000000 0.00000000 -0.72519065
|
||
32 0.55445702 -0.04459306 0.53440762 0.17319746 -0.08339714
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000001 -0.00000000 0.00000000 0.00000000 0.11731447
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.06448505
|
||
41 -0.00000000 0.00000000 0.00000000 0.00000000 -0.01043178
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.19962536
|
||
44 0.00000000 -0.00000000 0.00000000 0.00000000 0.03229350
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.03131914
|
||
47 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00506651
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154127
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00024933
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00075882
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00012276
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 -0.04503603 -0.55996479 0.17149390 -0.52915123 0.51553602
|
||
62 -0.75127161 0.06042218 0.70993088 0.23008322 -0.03729695
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.06042218 0.75127161 -0.23008322 0.70993088 0.23055471
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000000 -0.00000001 0.00000000 -0.00000000 -0.72521252
|
||
67 0.55996479 -0.04503603 -0.52915123 -0.17149390 -0.08339853
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000001 -0.00000000 -0.00000000 0.00000000 0.11731800
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 -0.24644576 0.27445435
|
||
2 0.00000000 0.00000000 0.00000000 0.14132723 -0.16886036
|
||
3 0.00000000 0.00000000 0.00000000 -0.02401720 0.03370723
|
||
4 0.00000000 0.00000000 0.00000000 0.11713043 -0.08573850
|
||
5 0.01043213 0.08008720 -0.00384900 0.00000000 0.00000000
|
||
6 0.06448719 -0.00384900 -0.08008720 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 -0.13914913 0.30268351
|
||
8 -0.03229457 -0.24963244 0.01199737 0.00000000 0.00000000
|
||
9 -0.19963201 0.01199737 0.24963244 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.43946508 -0.98250507
|
||
11 0.00506669 0.04067651 -0.00195492 0.00000000 0.00000000
|
||
12 0.03132022 -0.00195492 -0.04067651 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 -0.06706801 0.20033977
|
||
14 0.00000000 0.00000000 0.00000000 -0.00442266 -0.00482351
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00024934 0.00338030 -0.00016246 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 -0.00442266 -0.00482351
|
||
18 0.00154135 -0.00016246 -0.00338030 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 -0.01025298 0.03173833
|
||
20 0.00000000 0.00000000 0.00000000 0.02970353 -0.04967775
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00012276 0.00121644 -0.00005846 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.02970353 -0.04967775
|
||
24 0.00075887 -0.00005846 -0.00121644 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.03146652 -0.02313348
|
||
26 0.08339714 -0.32263039 0.01550566 0.00000000 0.00000000
|
||
27 0.23055088 0.00693434 0.14428470 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 -0.56151519 -0.28431997
|
||
29 0.03729634 -0.14428470 0.00693434 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.11731447 0.82278001 -0.03954291 0.00000000 0.00000000
|
||
32 0.51552746 0.01550566 0.32263039 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 -0.56151519 -0.28431997
|
||
34 -0.72519065 -0.03954291 -0.82278001 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.51232445 1.13067231
|
||
36 0.00000000 0.00000000 0.00000000 -0.24644520 -0.27445487
|
||
37 0.00000000 0.00000000 0.00000000 0.14132688 0.16886065
|
||
38 0.00000000 0.00000000 0.00000000 -0.02401712 -0.03370727
|
||
39 0.00000000 0.00000000 0.00000000 0.11713026 0.08573874
|
||
40 0.01043178 -0.08008895 0.00384908 0.00000000 0.00000000
|
||
41 0.06448505 0.00384908 0.08008895 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.13914848 0.30268379
|
||
43 -0.03229350 0.24963786 -0.01199763 0.00000000 0.00000000
|
||
44 -0.19962536 -0.01199763 -0.24963786 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 -0.43946297 -0.98250595
|
||
46 0.00506651 -0.04067736 0.00195496 0.00000000 0.00000000
|
||
47 0.03131914 0.00195496 0.04067736 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.06706759 0.20033990
|
||
49 0.00000000 0.00000000 0.00000000 -0.00442267 0.00482350
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00024933 0.00338033 -0.00016246 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 -0.00442267 0.00482350
|
||
53 -0.00154127 -0.00016246 -0.00338033 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.01025293 -0.03173834
|
||
55 0.00000000 0.00000000 0.00000000 0.02970342 0.04967781
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00012276 0.00121647 -0.00005846 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.02970342 0.04967781
|
||
59 -0.00075882 -0.00005846 -0.00121647 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.03146648 0.02313354
|
||
61 0.08339853 0.32261637 -0.01550498 0.00000000 0.00000000
|
||
62 0.23055471 -0.00693404 -0.14427843 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.56151576 -0.28431881
|
||
64 0.03729695 0.14427843 -0.00693404 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.11731800 -0.82276028 0.03954196 0.00000000 0.00000000
|
||
67 0.51553602 -0.01550498 -0.32261637 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.56151576 -0.28431881
|
||
69 -0.72521252 0.03954196 0.82276028 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.51232682 1.13067124
|
||
51 52 53 54 55
|
||
1 0.55671279 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.24721773 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.14758059 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.20568570 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.04738605 -0.01996892 0.00000000 0.00000000
|
||
6 0.00000000 -0.01996892 0.04738605 0.00000000 0.00000000
|
||
7 0.08576805 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.11971954 0.05045093 0.00000000 0.00000000
|
||
9 0.00000000 0.05045093 -0.11971954 0.00000000 0.00000000
|
||
10 -0.28755975 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.02981500 -0.01256432 0.00000000 0.00000000
|
||
12 0.00000000 -0.01256432 0.02981500 0.00000000 0.00000000
|
||
13 0.06560534 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.42747840 0.00000000 0.00000000 -0.01534774 0.74915248
|
||
15 0.00000000 0.00000000 0.00000000 0.86504678 0.01772204
|
||
16 0.00000000 -0.79601646 -0.33544878 0.00000000 0.00000000
|
||
17 -0.42747840 0.00000000 0.00000000 0.01534774 -0.74915248
|
||
18 0.00000000 -0.33544878 0.79601646 0.00000000 0.00000000
|
||
19 0.86411115 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.19103346 0.00000000 0.00000000 0.00747049 -0.36464881
|
||
21 0.00000000 0.00000000 0.00000000 -0.42106018 -0.00862618
|
||
22 0.00000000 0.38404922 0.16184193 0.00000000 0.00000000
|
||
23 0.19103346 0.00000000 0.00000000 -0.00747049 0.36464881
|
||
24 0.00000000 0.16184193 -0.38404922 0.00000000 0.00000000
|
||
25 -0.42363298 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.04195360 -0.01767964 0.00000000 0.00000000
|
||
27 0.00000000 -0.00790657 0.01876222 0.00000000 0.00000000
|
||
28 0.05075515 0.00000000 0.00000000 -0.00000220 0.00010745
|
||
29 0.00000000 -0.01876222 -0.00790657 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00012407 0.00000254
|
||
31 0.00000000 -0.02115184 -0.00891358 0.00000000 0.00000000
|
||
32 0.00000000 -0.01767964 0.04195360 0.00000000 0.00000000
|
||
33 0.05075515 0.00000000 0.00000000 0.00000220 -0.00010745
|
||
34 0.00000000 -0.00891358 0.02115184 0.00000000 0.00000000
|
||
35 0.12366518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.55671261 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.24721765 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.14758054 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.20568566 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.04738599 -0.01996890 0.00000000 0.00000000
|
||
41 0.00000000 -0.01996890 0.04738599 0.00000000 0.00000000
|
||
42 -0.08576799 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.11971941 0.05045088 0.00000000 0.00000000
|
||
44 0.00000000 0.05045088 -0.11971941 0.00000000 0.00000000
|
||
45 0.28755958 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.02981496 -0.01256430 0.00000000 0.00000000
|
||
47 0.00000000 -0.01256430 0.02981496 0.00000000 0.00000000
|
||
48 -0.06560527 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.42747851 0.00000000 0.00000000 -0.01534799 0.74916448
|
||
50 0.00000000 0.00000000 0.00000000 0.86506063 0.01772233
|
||
51 0.00000000 0.79601745 0.33544920 0.00000000 0.00000000
|
||
52 -0.42747851 0.00000000 0.00000000 0.01534799 -0.74916448
|
||
53 0.00000000 0.33544920 -0.79601745 0.00000000 0.00000000
|
||
54 0.86411136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.19103353 0.00000000 0.00000000 0.00747061 -0.36465466
|
||
56 0.00000000 0.00000000 0.00000000 -0.42106693 -0.00862632
|
||
57 0.00000000 -0.38404971 -0.16184214 0.00000000 0.00000000
|
||
58 0.19103353 0.00000000 0.00000000 -0.00747061 0.36465466
|
||
59 0.00000000 -0.16184214 0.38404971 0.00000000 0.00000000
|
||
60 -0.42363309 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.04195356 -0.01767962 0.00000000 0.00000000
|
||
62 0.00000000 -0.00790657 0.01876220 0.00000000 0.00000000
|
||
63 -0.05075513 0.00000000 0.00000000 0.00000220 -0.00010745
|
||
64 0.00000000 -0.01876220 -0.00790657 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00012407 -0.00000254
|
||
66 0.00000000 -0.02115183 -0.00891358 0.00000000 0.00000000
|
||
67 0.00000000 -0.01767962 0.04195356 0.00000000 0.00000000
|
||
68 -0.05075513 0.00000000 0.00000000 -0.00000220 0.00010745
|
||
69 0.00000000 -0.00891358 0.02115183 0.00000000 0.00000000
|
||
70 -0.12366513 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.93618492
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.38835097
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.36754515
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.21541535
|
||
5 0.00000000 0.00000000 0.05891532 -0.02758918 0.00000000
|
||
6 0.00000000 0.00000000 -0.02758918 -0.05891532 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.33948810
|
||
8 0.00000000 0.00000000 -0.14861302 0.06959330 0.00000000
|
||
9 0.00000000 0.00000000 0.06959330 0.14861302 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.99577712
|
||
11 0.00000000 0.00000000 0.03766175 -0.01763645 0.00000000
|
||
12 0.00000000 0.00000000 -0.01763645 -0.03766175 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.28980352
|
||
14 0.02492659 0.74911679 0.00000000 0.00000000 0.44151330
|
||
15 0.86500556 -0.02878275 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.78524943 0.36772081 0.00000000
|
||
17 -0.02492659 -0.74911679 0.00000000 0.00000000 0.44151330
|
||
18 0.00000000 0.00000000 0.36772081 0.78524943 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.87398539
|
||
20 -0.01215420 -0.36526909 0.00000000 0.00000000 -0.24847294
|
||
21 -0.42177641 0.01403446 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.38784782 -0.18162345 0.00000000
|
||
23 0.01215420 0.36526909 0.00000000 0.00000000 -0.24847294
|
||
24 0.00000000 0.00000000 -0.18162345 -0.38784782 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.46803437
|
||
26 0.00000000 0.00000000 0.05137458 -0.02405796 0.00000000
|
||
27 0.00000000 0.00000000 -0.01075905 -0.02297541 0.00000000
|
||
28 -0.00001013 -0.00030436 0.00000000 0.00000000 0.15056536
|
||
29 0.00000000 0.00000000 0.02297541 -0.01075905 0.00000000
|
||
30 -0.00035144 0.00001169 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.02729452 -0.01278162 0.00000000
|
||
32 0.00000000 0.00000000 -0.02405796 -0.05137458 0.00000000
|
||
33 0.00001013 0.00030436 0.00000000 0.00000000 0.15056536
|
||
34 0.00000000 0.00000000 -0.01278162 -0.02729452 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.40207262
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.93618511
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.38835104
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.36754522
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.21541541
|
||
40 0.00000000 0.00000000 -0.05891535 0.02758920 0.00000000
|
||
41 0.00000000 0.00000000 0.02758920 0.05891535 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.33948809
|
||
43 0.00000000 0.00000000 0.14861308 -0.06959333 0.00000000
|
||
44 0.00000000 0.00000000 -0.06959333 -0.14861308 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.99577707
|
||
46 0.00000000 0.00000000 -0.03766178 0.01763646 0.00000000
|
||
47 0.00000000 0.00000000 0.01763646 0.03766178 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.28980352
|
||
49 -0.02492619 -0.74910480 0.00000000 0.00000000 -0.44151320
|
||
50 -0.86499172 0.02878229 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.78524846 0.36772035 0.00000000
|
||
52 0.02492619 0.74910480 0.00000000 0.00000000 -0.44151320
|
||
53 0.00000000 0.00000000 0.36772035 0.78524846 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.87398518
|
||
55 0.01215400 0.36526325 0.00000000 0.00000000 0.24847290
|
||
56 0.42176967 -0.01403423 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.38784736 -0.18162324 0.00000000
|
||
58 -0.01215400 -0.36526325 0.00000000 0.00000000 0.24847290
|
||
59 0.00000000 0.00000000 -0.18162324 -0.38784736 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.46803427
|
||
61 0.00000000 0.00000000 -0.05137459 0.02405797 0.00000000
|
||
62 0.00000000 0.00000000 0.01075905 0.02297542 0.00000000
|
||
63 -0.00001013 -0.00030436 0.00000000 0.00000000 0.15056535
|
||
64 0.00000000 0.00000000 -0.02297542 0.01075905 0.00000000
|
||
65 -0.00035144 0.00001169 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.02729452 0.01278162 0.00000000
|
||
67 0.00000000 0.00000000 0.02405797 0.05137459 0.00000000
|
||
68 0.00001013 0.00030436 0.00000000 0.00000000 0.15056535
|
||
69 0.00000000 0.00000000 0.01278162 0.02729452 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.40207258
|
||
61 62 63 64 65
|
||
1 -9.77305534 -10.15608151 0.00000000 0.00000000 0.00000000
|
||
2 2.20829618 2.22351392 0.00000000 0.00000000 0.00000000
|
||
3 6.43373595 6.83894442 0.00000000 0.00000000 0.00000000
|
||
4 2.61393275 2.65158203 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.86636467 -0.39056418 0.81732158
|
||
6 0.00000000 0.00000000 -0.39056418 -0.86636467 -0.59366926
|
||
7 -0.33413243 0.25115452 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -5.78387086 2.60741565 -5.30391999
|
||
9 0.00000000 0.00000000 2.60741565 5.78387086 3.85255243
|
||
10 2.25315992 -1.55930371 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.41490658 -0.18704323 0.40974000
|
||
12 0.00000000 0.00000000 -0.18704323 -0.41490658 -0.29761852
|
||
13 -0.17083120 0.17220524 0.00000000 0.00000000 0.00000000
|
||
14 0.37775971 0.45175053 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01432509 -0.00645787 -0.01586972
|
||
17 0.37775971 0.45175053 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00645787 -0.01432509 0.01152712
|
||
19 0.42581851 0.34003849 0.00000000 0.00000000 0.00000000
|
||
20 -0.61905193 -0.72684192 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.01303876 0.00587798 0.01428270
|
||
23 -0.61905193 -0.72684192 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00587798 0.01303876 -0.01037438
|
||
25 -0.66221910 -0.62121031 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 3.25498108 -1.46737173 2.95706316
|
||
27 0.00000000 0.00000000 -0.65622859 -1.45567179 -0.96056596
|
||
28 -0.55966224 0.36562191 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.45567179 -0.65622859 1.32243885
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.45019313 -0.65375876 1.32807176
|
||
32 0.00000000 0.00000000 -1.46737173 -3.25498108 -2.14789078
|
||
33 -0.55966224 0.36562191 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.65375876 -1.45019313 -0.96465748
|
||
35 -1.27171103 0.86469980 0.00000000 0.00000000 0.00000000
|
||
36 -9.77309365 10.15604615 0.00000000 0.00000000 0.00000000
|
||
37 2.20830456 -2.22350591 0.00000000 0.00000000 0.00000000
|
||
38 6.43376178 -6.83892115 0.00000000 0.00000000 0.00000000
|
||
39 2.61394271 -2.65157257 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.86636741 -0.39056542 -0.81731930
|
||
41 0.00000000 0.00000000 -0.39056542 -0.86636741 0.59366760
|
||
42 0.33413183 0.25115600 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -5.78388862 2.60742365 5.30390476
|
||
44 0.00000000 0.00000000 2.60742365 5.78388862 -3.85254136
|
||
45 -2.25315624 -1.55931356 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.41490795 -0.18704385 -0.40973891
|
||
47 0.00000000 0.00000000 -0.18704385 -0.41490795 0.29761773
|
||
48 0.17083076 0.17220598 0.00000000 0.00000000 0.00000000
|
||
49 0.37776140 -0.45174917 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01432504 0.00645784 -0.01586976
|
||
52 0.37776140 -0.45174917 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00645784 0.01432504 0.01152715
|
||
54 0.42581981 -0.34003696 0.00000000 0.00000000 0.00000000
|
||
55 -0.61905466 0.72683968 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.01303871 -0.00587796 0.01428274
|
||
58 -0.61905466 0.72683968 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00587796 -0.01303871 -0.01037440
|
||
60 -0.66222147 0.62120792 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 3.25499098 -1.46737620 -2.95705458
|
||
62 0.00000000 0.00000000 -0.65623058 -1.45567622 0.96056317
|
||
63 0.55966140 0.36562436 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 1.45567622 -0.65623058 -1.32243501
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.45019757 -0.65376077 -1.32806794
|
||
67 0.00000000 0.00000000 -1.46737620 -3.25499098 2.14788455
|
||
68 0.55966140 0.36562436 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.65376077 -1.45019757 0.96465470
|
||
70 1.27170898 0.86470533 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -3.55706496 2.28794780 -54.40436375 54.46634764
|
||
2 0.00000000 0.75777999 -0.47347063 26.39659199 -26.30164077
|
||
3 0.00000000 2.35949200 -1.61459063 31.98741835 -32.33853322
|
||
4 0.00000000 0.94150324 -0.47188121 15.36537567 -15.17533392
|
||
5 -0.59366926 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.81732158 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.02885947 1.10938713 0.10511815 0.05381994
|
||
8 3.85255243 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 5.30391999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.41014134 -6.82724924 -0.38301599 -0.19524235
|
||
11 -0.29761852 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.40974000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.47321040 0.63452419 0.01483099 -0.01008658
|
||
14 0.00000000 0.15416116 -0.07687382 -3.53221012 3.50627674
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01152712 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.15416116 -0.07687382 -3.53221012 3.50627674
|
||
18 0.01586972 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.18659010 -0.15436131 -3.49425970 3.55415868
|
||
20 0.00000000 -0.22735033 0.13737313 -3.25313431 3.36658418
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01037438 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.22735033 0.13737313 -3.25313431 3.36658418
|
||
24 -0.01428270 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.27274353 0.21997672 -3.33325760 3.27319479
|
||
26 -2.14789078 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.32243885 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.59811406 1.66767211 0.09422338 0.05785055
|
||
29 -0.96056596 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.96465748 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -2.95706316 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.59811406 1.66767211 0.09422338 0.05785055
|
||
34 -1.32807176 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.54269647 3.75977718 0.17284926 0.08639778
|
||
36 0.00000000 -3.55705456 -2.28795723 -54.40440239 -54.46630905
|
||
37 0.00000000 0.75777779 0.47347262 26.39661065 26.30162205
|
||
38 0.00000000 2.35948473 1.61459691 31.98744130 32.33851053
|
||
39 0.00000000 0.94150096 0.47188369 15.36538644 15.17532302
|
||
40 0.59366760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.81731930 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.02886330 1.10938344 -0.10511811 0.05382001
|
||
43 -3.85254136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -5.30390476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.41016483 -6.82722619 0.38301586 -0.19524261
|
||
46 0.29761773 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.40973891 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.47321258 0.63452248 -0.01483100 -0.01008657
|
||
49 0.00000000 0.15416080 0.07687424 -3.53221261 -3.50627423
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01152715 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.15416080 0.07687424 -3.53221261 -3.50627423
|
||
53 0.01586976 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.18658948 0.15436183 -3.49426222 -3.55415620
|
||
55 0.00000000 -0.22734968 -0.13737374 -3.25313670 -3.36658187
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01037440 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.22734968 -0.13737374 -3.25313670 -3.36658187
|
||
59 -0.01428274 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.27274261 -0.21997748 -3.33325993 -3.27319242
|
||
61 2.14788455 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.32243501 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.59811980 1.66766636 -0.09422334 0.05785061
|
||
64 0.96056317 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.96465470 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 2.95705458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.59811980 1.66766636 -0.09422334 0.05785061
|
||
69 1.32806794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.54270940 3.75976443 -0.17284921 0.08639790
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49314763 -0.55236725 -0.02681064 0.03610994 0.09949495
|
||
2 -0.01067065 -0.02137177 -0.27817635 -0.26509537 -0.03007995
|
||
3 0.50140445 0.62235950 2.22041505 2.19469975 0.32390924
|
||
4 -0.50916100 -0.80778871 -1.20471802 -1.61539402 -0.16802070
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00362844 -0.00039189 0.10208965 -0.00090190 -0.42594536
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.01573886 0.00492636 -0.37653513 0.00951478 1.55047350
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.01110640 -0.00538662 0.24390328 -0.02567209 -0.90405728
|
||
14 -0.00551076 -0.00708332 -0.01724615 -0.01903571 -0.00326307
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00551076 -0.00708332 -0.01724615 -0.01903571 -0.00326307
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00619412 -0.00603656 -0.02168675 -0.01516814 -0.00233865
|
||
20 -0.05121090 -0.06097784 -0.25141976 -0.22687948 -0.03247054
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.05121090 -0.06097784 -0.25141976 -0.22687948 -0.03247054
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.04817170 -0.06535010 -0.22643204 -0.24629698 -0.04462830
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00244505 -0.00037234 0.06564128 -0.00011429 -0.27680345
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00244505 -0.00037234 0.06564128 -0.00011429 -0.27680345
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00559584 -0.00109577 0.14871286 -0.00195730 -0.61949377
|
||
36 -0.49314795 0.55236699 -0.02681056 -0.03611005 0.09949487
|
||
37 -0.01067066 0.02137176 -0.27817685 0.26509482 -0.03007993
|
||
38 0.50140475 -0.62235911 2.22041931 -2.19469538 0.32390907
|
||
39 -0.50916139 0.80778837 -1.20472121 1.61539171 -0.16802063
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00362846 -0.00039186 -0.10208965 -0.00090213 0.42594544
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.01573890 0.00492626 0.37653513 0.00951564 -1.55047380
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.01110644 -0.00538655 -0.24390320 -0.02567268 0.90405746
|
||
49 -0.00551077 0.00708332 -0.01724619 0.01903568 -0.00326307
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00551077 0.00708332 -0.01724619 0.01903568 -0.00326307
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00619413 0.00603656 -0.02168678 0.01516810 -0.00233865
|
||
55 -0.05121093 0.06097780 -0.25142020 0.22687898 -0.03247053
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.05121093 0.06097780 -0.25142020 0.22687898 -0.03247053
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.04817173 0.06535006 -0.22643252 0.24629654 -0.04462826
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00244506 -0.00037232 -0.06564128 -0.00011444 0.27680350
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00244506 -0.00037232 -0.06564128 -0.00011444 0.27680350
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00559586 -0.00109573 -0.14871287 -0.00195765 0.61949390
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15199218
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09944780
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.70418302
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.67304946
|
||
5 -0.48071643 0.29929004 0.04744199 0.55031278 0.00000000
|
||
6 0.29929004 0.48071643 0.55031278 -0.04744199 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.62448118
|
||
8 1.75167155 -1.09057610 -0.17273737 -2.00370122 0.00000000
|
||
9 -1.09057610 -1.75167155 -2.00370122 0.17273737 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.27528838
|
||
11 -0.91329185 0.56860789 0.09563929 1.10938685 0.00000000
|
||
12 0.56860789 0.91329185 1.10938685 -0.09563929 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.35792372
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00097632
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00214904 -0.00133798 0.00023488 0.00272455 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00097632
|
||
18 -0.00133798 -0.00214904 0.00272455 -0.00023488 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01156523
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08770090
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01034427 0.00644026 -0.00112347 -0.01303195 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08770090
|
||
24 0.00644026 0.01034427 -0.01303195 0.00112347 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02435874
|
||
26 -0.70174357 0.43689969 0.06911936 0.80176362 0.00000000
|
||
27 0.19538748 0.31382926 0.35855959 -0.03091112 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.40471474
|
||
29 -0.31382926 0.19538748 0.03091112 0.35855959 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.31481644 0.19600209 0.03080384 0.35731527 0.00000000
|
||
32 0.43689969 0.70174357 0.80176362 -0.06911936 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.40471474
|
||
34 0.19600209 0.31481644 0.35731527 -0.03080384 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.90193192
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.15199230
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09944783
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.70418310
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.67304942
|
||
40 -0.48071659 0.29929014 -0.04744198 -0.55031257 0.00000000
|
||
41 0.29929014 0.48071659 -0.55031257 0.04744198 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.62448111
|
||
43 1.75167212 -1.09057645 0.17273730 2.00370046 0.00000000
|
||
44 -1.09057645 -1.75167212 2.00370046 -0.17273730 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.27528812
|
||
46 -0.91329218 0.56860809 -0.09563926 -1.10938647 0.00000000
|
||
47 0.56860809 0.91329218 -1.10938647 0.09563926 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.35792360
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00097632
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00214904 0.00133798 0.00023488 0.00272456 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00097632
|
||
53 0.00133798 0.00214904 0.00272456 -0.00023488 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01156524
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08770093
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01034426 -0.00644025 -0.00112348 -0.01303198 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08770093
|
||
59 -0.00644025 -0.01034426 -0.01303198 0.00112348 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02435873
|
||
61 -0.70174380 0.43689984 -0.06911933 -0.80176331 0.00000000
|
||
62 0.19538755 0.31382937 -0.35855945 0.03091110 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.40471469
|
||
64 -0.31382937 0.19538755 -0.03091110 -0.35855945 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.31481655 0.19600216 -0.03080383 -0.35731514 0.00000000
|
||
67 0.43689984 0.70174380 -0.80176331 0.06911933 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.40471469
|
||
69 0.19600216 0.31481655 -0.35731514 0.03080383 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.90193181
|
||
11 12 13 14 15
|
||
1 2.06598952 2.13193733 0.00000000 0.00000000 -0.01217941
|
||
2 0.87422889 0.95394819 0.00000000 0.00000000 0.14159602
|
||
3 -4.54864087 -4.88782666 0.00000000 0.00000000 -0.20056049
|
||
4 0.31376557 0.55775863 0.00000000 0.00000000 0.31676568
|
||
5 0.00000000 0.00000000 -1.45975823 0.51377170 0.00000000
|
||
6 0.00000000 0.00000000 0.51377170 1.45975823 0.00000000
|
||
7 0.09659996 -0.12344820 0.00000000 0.00000000 1.57787948
|
||
8 0.00000000 0.00000000 5.51013424 -1.93932870 0.00000000
|
||
9 0.00000000 0.00000000 -1.93932870 -5.51013424 0.00000000
|
||
10 -0.34541335 0.44715156 0.00000000 0.00000000 -5.94824347
|
||
11 0.00000000 0.00000000 -0.97494976 0.34314011 0.00000000
|
||
12 0.00000000 0.00000000 0.34314011 0.97494976 0.00000000
|
||
13 0.12409652 -0.11435227 0.00000000 0.00000000 1.28415327
|
||
14 0.03781739 0.05035728 0.00000000 0.00000000 -0.02669086
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02079879 -0.00732027 0.00000000
|
||
17 0.03781739 0.05035728 0.00000000 0.00000000 -0.02669086
|
||
18 0.00000000 0.00000000 -0.00732027 -0.02079879 0.00000000
|
||
19 0.05318064 0.03335851 0.00000000 0.00000000 0.03847441
|
||
20 0.71051641 0.69832301 0.00000000 0.00000000 0.13497432
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.13402055 0.04716943 0.00000000
|
||
23 0.71051641 0.69832301 0.00000000 0.00000000 0.13497432
|
||
24 0.00000000 0.00000000 0.04716943 0.13402055 0.00000000
|
||
25 0.62273723 0.80163302 0.00000000 0.00000000 -0.33204238
|
||
26 0.00000000 0.00000000 -2.15635628 0.75894405 0.00000000
|
||
27 0.00000000 0.00000000 0.33941010 0.96435185 0.00000000
|
||
28 0.06575959 -0.08354352 0.00000000 0.00000000 1.03852036
|
||
29 0.00000000 0.00000000 -0.96435185 0.33941010 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.96732377 0.34045609 0.00000000
|
||
32 0.00000000 0.00000000 0.75894405 2.15635628 0.00000000
|
||
33 0.06575959 -0.08354352 0.00000000 0.00000000 1.03852036
|
||
34 0.00000000 0.00000000 0.34045609 0.96732377 0.00000000
|
||
35 0.14123523 -0.18020177 0.00000000 0.00000000 2.31649590
|
||
36 2.06599041 -2.13193645 0.00000000 0.00000000 0.01217939
|
||
37 0.87422931 -0.95394782 0.00000000 0.00000000 -0.14159605
|
||
38 -4.54864294 4.88782473 0.00000000 0.00000000 0.20056069
|
||
39 0.31376581 -0.55775851 0.00000000 0.00000000 -0.31676572
|
||
40 0.00000000 0.00000000 -1.45975915 0.51377202 0.00000000
|
||
41 0.00000000 0.00000000 0.51377202 1.45975915 0.00000000
|
||
42 -0.09659991 -0.12344822 0.00000000 0.00000000 1.57788010
|
||
43 0.00000000 0.00000000 5.51013773 -1.93932992 0.00000000
|
||
44 0.00000000 0.00000000 -1.93932992 -5.51013773 0.00000000
|
||
45 0.34541319 0.44715161 0.00000000 0.00000000 -5.94824584
|
||
46 0.00000000 0.00000000 -0.97495045 0.34314035 0.00000000
|
||
47 0.00000000 0.00000000 0.34314035 0.97495045 0.00000000
|
||
48 -0.12409645 -0.11435230 0.00000000 0.00000000 1.28415367
|
||
49 0.03781741 -0.05035727 0.00000000 0.00000000 0.02669084
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.02079879 0.00732027 0.00000000
|
||
52 0.03781741 -0.05035727 0.00000000 0.00000000 0.02669084
|
||
53 0.00000000 0.00000000 0.00732027 0.02079879 0.00000000
|
||
54 0.05318066 -0.03335849 0.00000000 0.00000000 -0.03847439
|
||
55 0.71051670 -0.69832269 0.00000000 0.00000000 -0.13497428
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.13402056 -0.04716943 0.00000000
|
||
58 0.71051670 -0.69832269 0.00000000 0.00000000 -0.13497428
|
||
59 0.00000000 0.00000000 -0.04716943 -0.13402056 0.00000000
|
||
60 0.62273756 -0.80163275 0.00000000 0.00000000 0.33204218
|
||
61 0.00000000 0.00000000 -2.15635764 0.75894453 0.00000000
|
||
62 0.00000000 0.00000000 0.33941031 0.96435245 0.00000000
|
||
63 -0.06575956 -0.08354354 0.00000000 0.00000000 1.03852077
|
||
64 0.00000000 0.00000000 -0.96435245 0.33941031 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.96732437 0.34045630 0.00000000
|
||
67 0.00000000 0.00000000 0.75894453 2.15635764 0.00000000
|
||
68 -0.06575956 -0.08354354 0.00000000 0.00000000 1.03852077
|
||
69 0.00000000 0.00000000 0.34045630 0.96732437 0.00000000
|
||
70 -0.14123516 -0.18020179 0.00000000 0.00000000 2.31649682
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.19857551 -0.00318241 0.00000000
|
||
2 0.00000000 0.00000000 -0.11487117 0.15513801 0.00000000
|
||
3 0.00000000 0.00000000 0.59292516 -0.12678301 0.00000000
|
||
4 0.00000000 0.00000000 -0.06068503 0.08386811 0.00000000
|
||
5 1.29756294 -0.94534822 0.00000000 0.00000000 0.31190491
|
||
6 -0.94534822 -1.29756294 0.00000000 0.00000000 -0.06499871
|
||
7 0.00000000 0.00000000 -1.27310030 -0.83349124 0.00000000
|
||
8 -4.90248567 3.57173895 0.00000000 0.00000000 -1.19190577
|
||
9 3.57173895 4.90248567 0.00000000 0.00000000 0.24838449
|
||
10 0.00000000 0.00000000 4.84509209 3.16802098 0.00000000
|
||
11 0.93664245 -0.68239717 0.00000000 0.00000000 0.25034271
|
||
12 -0.68239717 -0.93664245 0.00000000 0.00000000 -0.05216960
|
||
13 0.00000000 0.00000000 -0.82937825 -0.61708239 0.00000000
|
||
14 0.00000000 0.00000000 -0.03024253 0.04291296 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.02099134 -0.01529339 0.00000000 0.00000000 0.10348384
|
||
17 0.00000000 0.00000000 -0.03024253 0.04291296 0.00000000
|
||
18 -0.01529339 -0.02099134 0.00000000 0.00000000 -0.02156528
|
||
19 0.00000000 0.00000000 0.04590588 -0.10299358 0.00000000
|
||
20 0.00000000 0.00000000 0.08840968 -0.36097245 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.14031828 0.10222983 0.00000000 0.00000000 -0.73312369
|
||
23 0.00000000 0.00000000 0.08840968 -0.36097245 0.00000000
|
||
24 0.10222983 0.14031828 0.00000000 0.00000000 0.15277764
|
||
25 0.00000000 0.00000000 -0.44012954 0.64104691 0.00000000
|
||
26 1.91517713 -1.39531520 0.00000000 0.00000000 0.45694815
|
||
27 -0.62400393 -0.85649325 0.00000000 0.00000000 -0.04258577
|
||
28 0.00000000 0.00000000 -0.83678850 -0.55124083 0.00000000
|
||
29 0.85649325 -0.62400393 0.00000000 0.00000000 0.20435343
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.85395828 -0.62215706 0.00000000 0.00000000 0.20324278
|
||
32 -1.39531520 -1.91517713 0.00000000 0.00000000 -0.09522467
|
||
33 0.00000000 0.00000000 -0.83678850 -0.55124083 0.00000000
|
||
34 -0.62215706 -0.85395828 0.00000000 0.00000000 -0.04235432
|
||
35 0.00000000 0.00000000 -1.87860076 -1.22921948 0.00000000
|
||
36 0.00000000 0.00000000 -0.19857544 -0.00318240 0.00000000
|
||
37 0.00000000 0.00000000 -0.11487106 0.15513801 0.00000000
|
||
38 0.00000000 0.00000000 0.59292498 -0.12678298 0.00000000
|
||
39 0.00000000 0.00000000 -0.06068493 0.08386812 0.00000000
|
||
40 -1.29756219 0.94534768 0.00000000 0.00000000 0.31190480
|
||
41 0.94534768 1.29756219 0.00000000 0.00000000 -0.06499869
|
||
42 0.00000000 0.00000000 1.27309967 0.83349115 0.00000000
|
||
43 4.90248286 -3.57173691 0.00000000 0.00000000 -1.19190534
|
||
44 -3.57173691 -4.90248286 0.00000000 0.00000000 0.24838439
|
||
45 0.00000000 0.00000000 -4.84508973 -3.16802064 0.00000000
|
||
46 -0.93664195 0.68239680 0.00000000 0.00000000 0.25034259
|
||
47 0.68239680 0.93664195 0.00000000 0.00000000 -0.05216957
|
||
48 0.00000000 0.00000000 0.82937780 0.61708229 0.00000000
|
||
49 0.00000000 0.00000000 -0.03024254 0.04291296 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.02099135 -0.01529339 0.00000000 0.00000000 -0.10348390
|
||
52 0.00000000 0.00000000 -0.03024254 0.04291296 0.00000000
|
||
53 -0.01529339 -0.02099135 0.00000000 0.00000000 0.02156529
|
||
54 0.00000000 0.00000000 0.04590590 -0.10299359 0.00000000
|
||
55 0.00000000 0.00000000 0.08840979 -0.36097248 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.14031830 0.10222984 0.00000000 0.00000000 0.73312408
|
||
58 0.00000000 0.00000000 0.08840979 -0.36097248 0.00000000
|
||
59 0.10222984 0.14031830 0.00000000 0.00000000 -0.15277772
|
||
60 0.00000000 0.00000000 -0.44012979 0.64104691 0.00000000
|
||
61 -1.91517603 1.39531440 0.00000000 0.00000000 0.45694798
|
||
62 0.62400357 0.85649276 0.00000000 0.00000000 -0.04258575
|
||
63 0.00000000 0.00000000 0.83678808 0.55124076 0.00000000
|
||
64 -0.85649276 0.62400357 0.00000000 0.00000000 0.20435335
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.85395779 0.62215670 0.00000000 0.00000000 0.20324272
|
||
67 1.39531440 1.91517603 0.00000000 0.00000000 -0.09522463
|
||
68 0.00000000 0.00000000 0.83678808 0.55124076 0.00000000
|
||
69 0.62215670 0.85395779 0.00000000 0.00000000 -0.04235430
|
||
70 0.00000000 0.00000000 1.87859983 1.22921936 0.00000000
|
||
21 22 23 24 25
|
||
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 0.06499871 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.31190491 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.24838449 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.19190577 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.05216960 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.25034271 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.09221803 0.00005730 -0.09192917 -0.00011369
|
||
15 0.00000000 -0.00006617 0.10648421 -0.00013128 0.10615066
|
||
16 0.02156528 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.09221803 -0.00005730 0.09192917 0.00011369
|
||
18 0.10348384 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 -0.66153191 -0.00041106 0.66172559 0.00081840
|
||
21 0.00000000 0.00047466 -0.76387125 0.00094501 -0.76409490
|
||
22 -0.15277764 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.66153191 0.00041106 -0.66172559 -0.00081840
|
||
24 -0.73312369 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.09522467 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.20435343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -0.00024836 -0.00000015 0.00003643 0.00000005
|
||
29 0.04258577 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000018 -0.00028678 0.00000005 -0.00004206
|
||
31 0.04235432 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.45694815 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00024836 0.00000015 -0.00003643 -0.00000005
|
||
34 0.20324278 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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.06499869 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.31190480 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -0.24838439 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -1.19190534 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.05216957 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.25034259 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.09221869 0.00005730 0.09192851 0.00011369
|
||
50 0.00000000 -0.00006617 0.10648497 0.00013128 -0.10614991
|
||
51 -0.02156529 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.09221869 -0.00005730 -0.09192851 -0.00011369
|
||
53 -0.10348390 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 -0.66153660 -0.00041107 -0.66172090 -0.00081839
|
||
56 0.00000000 0.00047466 -0.76387667 -0.00094500 0.76408948
|
||
57 0.15277772 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.66153660 0.00041107 0.66172090 0.00081839
|
||
59 0.73312408 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.09522463 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.20435335 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00024836 0.00000015 0.00003642 0.00000005
|
||
64 0.04258575 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 -0.00000018 0.00028678 0.00000005 -0.00004205
|
||
66 0.04235430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.45694798 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.00024836 -0.00000015 -0.00003642 -0.00000005
|
||
69 0.20324272 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 27 28 29 30
|
||
1 0.00000000 0.00000000 -0.05855574 -1.17149778 -1.27397756
|
||
2 0.00000000 0.00000000 0.19011070 0.21228939 0.08540690
|
||
3 0.00000000 0.00000000 0.14788906 4.04134259 4.48867768
|
||
4 0.00000000 0.00000000 -0.28998297 -0.28774189 -0.43780765
|
||
5 -0.24034584 -0.31253913 0.00000000 0.00000000 0.00000000
|
||
6 0.31253913 -0.24034584 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.00315196 -0.06266622 0.14529577
|
||
8 0.92096597 1.19759885 0.00000000 0.00000000 0.00000000
|
||
9 -1.19759885 0.92096597 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.85726318 0.17564402 -0.51517302
|
||
11 -0.20493151 -0.26648731 0.00000000 0.00000000 0.00000000
|
||
12 0.26648731 -0.20493151 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -1.11442758 -0.02597466 0.15057072
|
||
14 0.00000000 0.00000000 -0.05149709 -0.08829926 -0.08039950
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.06144042 0.07989543 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.05149709 -0.08829926 -0.08039950
|
||
18 -0.07989543 0.06144042 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.06982788 -0.07717313 -0.09591965
|
||
20 0.00000000 0.00000000 0.27750818 -1.25189189 -1.44222622
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.45465466 -0.59122043 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.27750818 -1.25189189 -1.44222622
|
||
24 0.59122043 -0.45465466 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.77874404 -1.37535642 -1.22215595
|
||
26 -0.35161787 -0.45723422 0.00000000 0.00000000 0.00000000
|
||
27 0.20448136 -0.15724829 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.65931514 -0.04880863 0.10432437
|
||
29 -0.15724829 -0.20448136 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.15564143 -0.20239184 0.00000000 0.00000000 0.00000000
|
||
32 0.45723422 -0.35161787 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.65931514 -0.04880863 0.10432437
|
||
34 0.20239184 -0.15564143 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.44311694 -0.09150974 0.20244991
|
||
36 0.00000000 0.00000000 0.05855573 -1.17150213 1.27397353
|
||
37 0.00000000 0.00000000 -0.19011073 0.21228966 -0.08540616
|
||
38 0.00000000 0.00000000 -0.14788909 4.04135798 -4.48866384
|
||
39 0.00000000 0.00000000 0.28998298 -0.28774339 0.43780668
|
||
40 0.24034580 0.31253908 0.00000000 0.00000000 0.00000000
|
||
41 -0.31253908 0.24034580 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.00315183 0.06266574 0.14529597
|
||
43 -0.92096584 -1.19759868 0.00000000 0.00000000 0.00000000
|
||
44 1.19759868 -0.92096584 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.85726269 -0.17564225 -0.51517359
|
||
46 0.20493151 0.26648731 0.00000000 0.00000000 0.00000000
|
||
47 -0.26648731 0.20493151 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -1.11442751 0.02597413 0.15057081
|
||
49 0.00000000 0.00000000 0.05149709 -0.08829953 0.08039919
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.06144038 0.07989539 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.05149709 -0.08829953 0.08039919
|
||
53 -0.07989539 0.06144038 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.06982786 -0.07717346 0.09591938
|
||
55 0.00000000 0.00000000 -0.27750812 -1.25189684 1.44222193
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.45465441 -0.59122010 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.27750812 -1.25189684 1.44222193
|
||
59 0.59122010 -0.45465441 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.77874399 -1.37536059 1.22215124
|
||
61 0.35161781 0.45723415 0.00000000 0.00000000 0.00000000
|
||
62 -0.20448133 0.15724827 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.65931506 0.04880828 0.10432453
|
||
64 0.15724827 0.20448133 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.15564140 0.20239180 0.00000000 0.00000000 0.00000000
|
||
67 -0.45723415 0.35161781 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.65931506 0.04880828 0.10432453
|
||
69 -0.20239180 0.15564140 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.44311674 0.09150906 0.20245020
|
||
31 32 33 34 35
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.06322654
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069490
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.18774474
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.29249087
|
||
5 2.62739562 -1.09947344 -2.46617604 1.62635707 0.00000000
|
||
6 -1.09947344 -2.62739562 1.62635707 2.46617604 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -3.14464759
|
||
8 -8.16354821 3.41616024 7.70176030 -5.07904226 0.00000000
|
||
9 3.41616024 8.16354821 -5.07904226 -7.70176030 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 9.91732048
|
||
11 0.79359949 -0.33209371 -0.80975242 0.53400348 0.00000000
|
||
12 -0.33209371 -0.79359949 0.53400348 0.80975242 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.27168392
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00254262
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00222944 0.00093294 -0.00319066 0.00210413 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00254262
|
||
18 0.00093294 0.00222944 0.00210413 0.00319066 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00868064
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.00573275
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01731740 0.00724673 -0.01883905 0.01242370 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00573275
|
||
24 0.00724673 0.01731740 0.01242370 0.01883905 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.14064225
|
||
26 3.93994327 -1.64872886 -3.69976145 2.43986362 0.00000000
|
||
27 -0.73733396 -1.76199620 1.09114018 1.65458362 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.11513425
|
||
29 1.76199620 -0.73733396 -1.65458362 1.09114018 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.77324353 -0.74204058 -1.64211642 1.08291850 0.00000000
|
||
32 -1.64872886 -3.93994327 2.43986362 3.69976145 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -2.11513425
|
||
34 -0.74204058 -1.77324353 1.08291850 1.64211642 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -4.64883565
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06322609
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.04069481
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.18774471
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.29249065
|
||
40 2.62739861 -1.09947469 2.46617344 -1.62635536 0.00000000
|
||
41 -1.09947469 -2.62739861 -1.62635536 -2.46617344 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -3.14465887
|
||
43 -8.16355754 3.41616414 -7.70175222 5.07903693 0.00000000
|
||
44 3.41616414 8.16355754 5.07903693 7.70175222 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 9.91735573
|
||
46 0.79360047 -0.33209412 0.80975164 -0.53400296 0.00000000
|
||
47 -0.33209412 -0.79360047 -0.53400296 -0.80975164 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.27168741
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254262
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00222945 -0.00093295 -0.00319065 0.00210412 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254262
|
||
53 -0.00093295 -0.00222945 0.00210412 0.00319065 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00868064
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.00573285
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01731737 -0.00724672 -0.01883907 0.01242371 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.00573285
|
||
59 -0.00724672 -0.01731737 0.01242371 0.01883907 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.14064194
|
||
61 3.93994775 -1.64873074 3.69975755 -2.43986104 0.00000000
|
||
62 -0.73733480 -1.76199820 -1.09113903 -1.65458187 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -2.11514176
|
||
64 1.76199820 -0.73733480 1.65458187 -1.09113903 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.77324552 -0.74204141 1.64211466 -1.08291734 0.00000000
|
||
67 -1.64873074 -3.93994775 -2.43986104 -3.69975755 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -2.11514176
|
||
69 -0.74204141 -1.77324552 -1.08291734 -1.64211466 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -4.64885258
|
||
36 37 38 39 40
|
||
1 -0.10339630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.02408478 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.00652549 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.05187217 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -3.02128060 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 9.44101468 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 -0.93572424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00211210 0.00002155 -0.00000003 -0.00034579 -0.00000025
|
||
15 0.00000000 -0.00000003 -0.00002488 0.00000029 -0.00039928
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00211210 -0.00002155 0.00000003 0.00034579 0.00000025
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00471172 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.02130506 0.00029653 -0.00000035 0.00014777 0.00000011
|
||
21 0.00000000 -0.00000041 -0.00034241 -0.00000012 0.00017063
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.02130506 -0.00029653 0.00000035 -0.00014777 -0.00000011
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.07834450 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 -2.01117881 -0.61224695 0.00072488 -0.61249717 -0.00044414
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00083701 0.70696188 0.00051284 -0.70725082
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -2.01117881 0.61224695 -0.00072488 0.61249717 0.00044414
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -4.53708085 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -0.10339661 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.02408495 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.00652617 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.05187328 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 3.02126887 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -9.44097768 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.93571950 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00211209 0.00002141 -0.00000003 0.00034579 0.00000025
|
||
50 0.00000000 -0.00000003 -0.00002473 -0.00000029 0.00039928
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00211209 -0.00002141 0.00000003 -0.00034579 -0.00000025
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00471168 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.02130505 0.00029658 -0.00000035 -0.00014764 -0.00000011
|
||
56 0.00000000 -0.00000041 -0.00034247 0.00000012 -0.00017048
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.02130505 -0.00029658 0.00000035 0.00014764 0.00000011
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.07834503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.01117092 0.61249519 -0.00072517 -0.61224893 -0.00044396
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 -0.00083735 -0.70724853 0.00051264 -0.70696417
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 2.01117092 -0.61249519 0.00072517 0.61224893 0.00044396
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.53706351 0.00000000 0.00000000 0.00000000 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 0.00000000 0.00000000 0.00000000 0.06528030
|
||
6 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00196003
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.00000000 0.00000000 0.00000000 -0.20228622
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00607361
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.00000000 0.00000000 0.00000000 0.00000000 0.03157340
|
||
12 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00094799
|
||
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 0.00000000 0.00000000 0.00000000 0.00147265
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00004422
|
||
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 0.00000000 0.00000000 0.00000000 0.00081716
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00002454
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.35628177 -0.42655246 -0.20558197 0.52330903 0.52225000
|
||
27 -0.57228019 -0.47800216 -0.70209274 -0.27581716 0.00701252
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 -0.47800216 0.57228019 0.27581716 -0.70209274 0.23355730
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.73417252
|
||
32 0.42655246 0.35628177 0.52330903 0.20558197 0.01568047
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02204341
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.00000000 0.00000000 0.00000000 0.00000000 0.06527792
|
||
41 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00195996
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.00000000 0.00000000 0.00000000 -0.20227880
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.00607339
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.00000000 0.00000000 0.00000000 0.00000000 0.03157220
|
||
47 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00094795
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00147257
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004421
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00081711
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002453
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.36042881 -0.43151744 0.20321658 -0.51728791 0.52225954
|
||
62 -0.57894140 -0.48356600 0.69401457 0.27264365 0.00701265
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 -0.48356600 0.57894140 -0.27264365 0.69401456 0.23356156
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.73419690
|
||
67 0.43151744 0.36042881 -0.51728792 -0.20321658 0.01568076
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02204414
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 47 48 49 50
|
||
1 0.00000000 0.00000000 0.00000000 -0.24383230 -0.27134597
|
||
2 0.00000000 0.00000000 0.00000000 0.14022898 0.16766585
|
||
3 0.00000000 0.00000000 0.00000000 -0.02537156 -0.03565060
|
||
4 0.00000000 0.00000000 0.00000000 0.11620498 0.08496713
|
||
5 -0.00196003 -0.06220025 0.05045566 0.00000000 0.00000000
|
||
6 0.06528030 0.05045566 0.06220025 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 -0.13954576 -0.30253480
|
||
8 0.00607361 0.19407322 -0.15742850 0.00000000 0.00000000
|
||
9 -0.20228622 -0.15742850 -0.19407322 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.44101543 0.98261513
|
||
11 -0.00094799 -0.03148424 0.02553942 0.00000000 0.00000000
|
||
12 0.03157340 0.02553942 0.03148424 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 -0.06697161 -0.19971016
|
||
14 0.00000000 0.00000000 0.00000000 -0.00460850 0.00448551
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00004422 -0.00260006 0.00210912 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 -0.00460850 0.00448551
|
||
18 0.00147265 0.00210912 0.00260006 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 -0.01023640 -0.03145903
|
||
20 0.00000000 0.00000000 0.00000000 0.03001112 0.05011848
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00002454 -0.00092769 0.00075253 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.03001112 0.05011848
|
||
24 0.00081716 0.00075253 0.00092769 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.03168737 0.02326158
|
||
26 -0.01568047 0.25069708 -0.20336070 0.00000000 0.00000000
|
||
27 0.23355730 -0.09094567 -0.11211514 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 -0.56197917 0.28403420
|
||
29 -0.00701252 0.11211514 -0.09094567 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02204341 -0.63979096 0.51898624 0.00000000 0.00000000
|
||
32 0.52225000 -0.20336070 -0.25069708 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 -0.56197917 0.28403420
|
||
34 -0.73417252 0.51898624 0.63979096 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.51129150 -1.13136756
|
||
36 0.00000000 0.00000000 0.00000000 -0.24383172 0.27134650
|
||
37 0.00000000 0.00000000 0.00000000 0.14022861 -0.16766615
|
||
38 0.00000000 0.00000000 0.00000000 -0.02537147 0.03565065
|
||
39 0.00000000 0.00000000 0.00000000 0.11620480 -0.08496738
|
||
40 -0.00195996 0.06220175 -0.05045688 0.00000000 0.00000000
|
||
41 0.06527792 -0.05045688 -0.06220175 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.13954508 -0.30253509
|
||
43 0.00607339 -0.19407786 0.15743226 0.00000000 0.00000000
|
||
44 -0.20227880 0.15743226 0.19407786 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 -0.44101323 0.98261604
|
||
46 -0.00094795 0.03148497 -0.02554001 0.00000000 0.00000000
|
||
47 0.03157220 -0.02554001 -0.03148497 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.06697117 -0.19971030
|
||
49 0.00000000 0.00000000 0.00000000 -0.00460851 -0.00448550
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00004421 -0.00260008 0.00210914 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 -0.00460851 -0.00448550
|
||
53 -0.00147257 0.00210914 0.00260008 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.01023634 0.03145904
|
||
55 0.00000000 0.00000000 0.00000000 0.03001100 -0.05011855
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00002453 -0.00092772 0.00075255 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.03001100 -0.05011855
|
||
59 -0.00081711 0.00075255 0.00092772 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.03168733 -0.02326163
|
||
61 -0.01568076 -0.25068508 0.20335096 0.00000000 0.00000000
|
||
62 0.23356156 0.09094131 0.11210978 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.56197977 0.28403300
|
||
64 -0.00701265 -0.11210978 0.09094131 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02204414 0.63977407 -0.51897254 0.00000000 0.00000000
|
||
67 0.52225954 0.20335096 0.25068508 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.56197977 0.28403300
|
||
69 -0.73419690 -0.51897254 -0.63977407 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.51129397 -1.13136645
|
||
51 52 53 54 55
|
||
1 0.54972013 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.24518668 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.14358185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -0.20356561 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.04724022 -0.01988640 0.00000000 0.00000000
|
||
6 0.00000000 0.01988640 -0.04724022 0.00000000 0.00000000
|
||
7 0.08527292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.11954330 0.05032335 0.00000000 0.00000000
|
||
9 0.00000000 -0.05032335 0.11954330 0.00000000 0.00000000
|
||
10 -0.28577414 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.02964401 -0.01247904 0.00000000 0.00000000
|
||
12 0.00000000 0.01247904 -0.02964401 0.00000000 0.00000000
|
||
13 0.06517137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.42701333 0.00000000 0.00000000 0.02127128 -0.74875868
|
||
15 0.00000000 0.00000000 0.00000000 0.86459206 0.02456196
|
||
16 0.00000000 -0.79588123 -0.33503684 0.00000000 0.00000000
|
||
17 -0.42701333 0.00000000 0.00000000 -0.02127128 0.74875868
|
||
18 0.00000000 0.33503684 -0.79588123 0.00000000 0.00000000
|
||
19 0.86418137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.18955975 0.00000000 0.00000000 -0.01030608 0.36277863
|
||
21 0.00000000 0.00000000 0.00000000 -0.41890068 -0.01190043
|
||
22 0.00000000 0.38222445 0.16090249 0.00000000 0.00000000
|
||
23 0.18955975 0.00000000 0.00000000 0.01030608 -0.36277863
|
||
24 0.00000000 -0.16090249 0.38222445 0.00000000 0.00000000
|
||
25 -0.42211008 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.04206451 -0.01770762 0.00000000 0.00000000
|
||
27 0.00000000 0.00791909 -0.01881182 0.00000000 0.00000000
|
||
28 0.05050612 0.00000000 0.00000000 0.00000244 -0.00008595
|
||
29 0.00000000 -0.01881182 -0.00791909 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00009925 0.00000282
|
||
31 0.00000000 -0.02111264 -0.00888765 0.00000000 0.00000000
|
||
32 0.00000000 0.01770762 -0.04206451 0.00000000 0.00000000
|
||
33 0.05050612 0.00000000 0.00000000 -0.00000244 0.00008595
|
||
34 0.00000000 0.00888765 -0.02111264 0.00000000 0.00000000
|
||
35 0.12280128 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.54971994 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -0.24518659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.14358179 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.20356557 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.04724016 -0.01988638 0.00000000 0.00000000
|
||
41 0.00000000 0.01988638 -0.04724016 0.00000000 0.00000000
|
||
42 -0.08527286 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.11954318 0.05032330 0.00000000 0.00000000
|
||
44 0.00000000 -0.05032330 0.11954318 0.00000000 0.00000000
|
||
45 0.28577399 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.02964397 -0.01247903 0.00000000 0.00000000
|
||
47 0.00000000 0.01247903 -0.02964397 0.00000000 0.00000000
|
||
48 -0.06517130 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.42701344 0.00000000 0.00000000 0.02127165 -0.74877183
|
||
50 0.00000000 0.00000000 0.00000000 0.86460723 0.02456239
|
||
51 0.00000000 0.79588231 0.33503730 0.00000000 0.00000000
|
||
52 -0.42701344 0.00000000 0.00000000 -0.02127165 0.74877183
|
||
53 0.00000000 -0.33503730 0.79588231 0.00000000 0.00000000
|
||
54 0.86418159 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.18955982 0.00000000 0.00000000 -0.01030626 0.36278501
|
||
56 0.00000000 0.00000000 0.00000000 -0.41890805 -0.01190064
|
||
57 0.00000000 -0.38222498 -0.16090272 0.00000000 0.00000000
|
||
58 0.18955982 0.00000000 0.00000000 0.01030626 -0.36278501
|
||
59 0.00000000 0.16090272 -0.38222498 0.00000000 0.00000000
|
||
60 -0.42211020 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.04206448 -0.01770760 0.00000000 0.00000000
|
||
62 0.00000000 0.00791908 -0.01881181 0.00000000 0.00000000
|
||
63 -0.05050610 0.00000000 0.00000000 -0.00000244 0.00008595
|
||
64 0.00000000 -0.01881181 -0.00791908 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00009925 -0.00000282
|
||
66 0.00000000 -0.02111263 -0.00888764 0.00000000 0.00000000
|
||
67 0.00000000 0.01770760 -0.04206448 0.00000000 0.00000000
|
||
68 -0.05050610 0.00000000 0.00000000 0.00000244 -0.00008595
|
||
69 0.00000000 0.00888764 -0.02111263 0.00000000 0.00000000
|
||
70 -0.12280123 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.92154541
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.38450969
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.35768005
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.21207849
|
||
5 0.00000000 0.00000000 -0.04882984 0.04300594 0.00000000
|
||
6 0.00000000 0.00000000 0.04300594 0.04882984 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.33876435
|
||
8 0.00000000 0.00000000 0.12360723 -0.10886468 0.00000000
|
||
9 0.00000000 0.00000000 -0.10886468 -0.12360723 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.99524201
|
||
11 0.00000000 0.00000000 -0.03108579 0.02737821 0.00000000
|
||
12 0.00000000 0.00000000 0.02737821 0.03108579 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.28849843
|
||
14 -0.02353809 0.74891396 0.00000000 0.00000000 0.44205996
|
||
15 -0.86477135 -0.02717944 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.65048683 -0.57290373 0.00000000
|
||
17 0.02353809 -0.74891396 0.00000000 0.00000000 0.44205996
|
||
18 0.00000000 0.00000000 -0.57290373 -0.65048683 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.87327138
|
||
20 0.01142425 -0.36348672 0.00000000 0.00000000 -0.24855486
|
||
21 0.41971831 0.01319159 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.31980801 0.28166474 0.00000000
|
||
23 -0.01142425 0.36348672 0.00000000 0.00000000 -0.24855486
|
||
24 0.00000000 0.00000000 0.28166474 0.31980801 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.46473898
|
||
26 0.00000000 0.00000000 -0.04299567 0.03786761 0.00000000
|
||
27 0.00000000 0.00000000 0.01693491 0.01922825 0.00000000
|
||
28 0.00000993 -0.00031588 0.00000000 0.00000000 0.15105360
|
||
29 0.00000000 0.00000000 -0.01922825 0.01693491 0.00000000
|
||
30 0.00036474 0.00001146 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.02277978 0.02006285 0.00000000
|
||
32 0.00000000 0.00000000 0.03786761 0.04299567 0.00000000
|
||
33 -0.00000993 0.00031588 0.00000000 0.00000000 0.15105360
|
||
34 0.00000000 0.00000000 0.02006285 0.02277978 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.40260772
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.92154561
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.38450977
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.35768013
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.21207856
|
||
40 0.00000000 0.00000000 0.04882987 -0.04300597 0.00000000
|
||
41 0.00000000 0.00000000 -0.04300597 -0.04882987 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.33876433
|
||
43 0.00000000 0.00000000 -0.12360727 0.10886472 0.00000000
|
||
44 0.00000000 0.00000000 0.10886472 0.12360727 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.99524192
|
||
46 0.00000000 0.00000000 0.03108582 -0.02737823 0.00000000
|
||
47 0.00000000 0.00000000 -0.02737823 -0.03108582 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.28849844
|
||
49 0.02353767 -0.74890082 0.00000000 0.00000000 -0.44205985
|
||
50 0.86475618 0.02717897 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.65048595 -0.57290296 0.00000000
|
||
52 -0.02353767 0.74890082 0.00000000 0.00000000 -0.44205985
|
||
53 0.00000000 0.00000000 -0.57290296 -0.65048595 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.87327116
|
||
55 -0.01142405 0.36348035 0.00000000 0.00000000 0.24855480
|
||
56 -0.41971096 -0.01319136 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.31980759 0.28166437 0.00000000
|
||
58 0.01142405 -0.36348035 0.00000000 0.00000000 0.24855480
|
||
59 0.00000000 0.00000000 0.28166437 0.31980759 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.46473888
|
||
61 0.00000000 0.00000000 0.04299567 -0.03786761 0.00000000
|
||
62 0.00000000 0.00000000 -0.01693491 -0.01922825 0.00000000
|
||
63 0.00000993 -0.00031587 0.00000000 0.00000000 0.15105358
|
||
64 0.00000000 0.00000000 0.01922825 -0.01693491 0.00000000
|
||
65 0.00036474 0.00001146 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.02277977 -0.02006285 0.00000000
|
||
67 0.00000000 0.00000000 -0.03786761 -0.04299567 0.00000000
|
||
68 -0.00000993 0.00031587 0.00000000 0.00000000 0.15105358
|
||
69 0.00000000 0.00000000 -0.02006285 -0.02277977 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.40260766
|
||
61 62 63 64 65
|
||
1 -9.52655888 -10.03843422 0.00000000 0.00000000 0.00000000
|
||
2 2.15088958 2.19475940 0.00000000 0.00000000 0.00000000
|
||
3 6.25712124 6.74122007 0.00000000 0.00000000 0.00000000
|
||
4 2.55092264 2.62916451 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.85161807 -0.39218959 0.80497659
|
||
6 0.00000000 0.00000000 -0.39218959 -0.85161807 -0.58820004
|
||
7 -0.39156280 0.29478154 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -5.72826372 2.63799638 -5.26109198
|
||
9 0.00000000 0.00000000 2.63799638 5.72826372 3.84430373
|
||
10 2.62731047 -1.84046409 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.41037267 -0.18898599 0.40587963
|
||
12 0.00000000 0.00000000 -0.18898599 -0.41037267 -0.29657808
|
||
13 -0.19817699 0.19761130 0.00000000 0.00000000 0.00000000
|
||
14 0.36882611 0.44832236 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01417462 -0.00652774 -0.01568930
|
||
17 0.36882611 0.44832236 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00652774 -0.01417462 0.01146424
|
||
19 0.41391391 0.33546242 0.00000000 0.00000000 0.00000000
|
||
20 -0.59778130 -0.71265470 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.01287738 0.00593033 0.01410556
|
||
23 -0.59778130 -0.71265470 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00593033 0.01287738 -0.01030700
|
||
25 -0.63739894 -0.60530359 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 3.22565243 -1.48548668 2.93501052
|
||
27 0.00000000 0.00000000 -0.66432984 -1.44255562 -0.95910567
|
||
28 -0.65338887 0.43488680 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.44255562 -0.66432984 1.31257661
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.43715241 -0.66184153 1.31813923
|
||
32 0.00000000 0.00000000 -1.48548668 -3.22565243 -2.14462548
|
||
33 -0.65338887 0.43488680 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.66184153 -1.43715241 -0.96317030
|
||
35 -1.47905171 1.02015434 0.00000000 0.00000000 0.00000000
|
||
36 -9.52659637 10.03840125 0.00000000 0.00000000 0.00000000
|
||
37 2.15089777 -2.19475193 0.00000000 0.00000000 0.00000000
|
||
38 6.25714646 -6.74119843 0.00000000 0.00000000 0.00000000
|
||
39 2.55093240 -2.62915567 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.85162105 -0.39219096 -0.80497410
|
||
41 0.00000000 0.00000000 -0.39219096 -0.85162105 0.58819822
|
||
42 0.39156222 0.29478331 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -5.72828321 2.63800535 5.26107525
|
||
44 0.00000000 0.00000000 2.63800535 5.72828321 -3.84429150
|
||
45 -2.62730689 -1.84047573 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.41037417 -0.18898669 -0.40587843
|
||
47 0.00000000 0.00000000 -0.18898669 -0.41037417 0.29657721
|
||
48 0.19817657 0.19761218 0.00000000 0.00000000 0.00000000
|
||
49 0.36882777 -0.44832109 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01417455 0.00652771 -0.01568935
|
||
52 0.36882777 -0.44832109 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00652771 0.01417455 0.01146428
|
||
54 0.41391520 -0.33546100 0.00000000 0.00000000 0.00000000
|
||
55 -0.59778395 0.71265263 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.01287732 -0.00593030 0.01410560
|
||
58 -0.59778395 0.71265263 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00593030 -0.01287732 -0.01030703
|
||
60 -0.63740124 0.60530140 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 3.22566330 -1.48549168 -2.93500110
|
||
62 0.00000000 0.00000000 -0.66433208 -1.44256048 0.95910259
|
||
63 0.65338805 0.43488970 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 1.44256048 -0.66433208 -1.31257239
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.43715729 -0.66184378 -1.31813503
|
||
67 0.00000000 0.00000000 -1.48549168 -3.22566330 2.14461859
|
||
68 0.65338805 0.43488970 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.66184378 -1.43715729 0.96316723
|
||
70 1.47904972 1.02016087 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 4.14629668 2.72119585 -54.40624346 54.46822966
|
||
2 0.00000000 -0.88889373 -0.56709713 26.39680644 -26.30186572
|
||
3 0.00000000 -2.74155169 -1.90172282 31.98783898 -32.33894474
|
||
4 0.00000000 -1.10018929 -0.58689442 15.36602743 -15.17601688
|
||
5 -0.58820004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.80497659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.99381005 1.08387742 0.10513205 0.05375745
|
||
8 3.84430373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 5.26109198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.22192367 -6.71239482 -0.38310215 -0.19504444
|
||
11 -0.29657808 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.40587963 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.45845696 0.62175097 0.01484342 -0.01013231
|
||
14 0.00000000 -0.17766059 -0.09674980 -3.53211676 3.50616824
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01146424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.17766059 -0.09674980 -3.53211676 3.50616824
|
||
18 0.01568930 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.21255825 -0.16889347 -3.49414653 3.55407740
|
||
20 0.00000000 0.26223678 0.16688130 -3.25290419 3.36636007
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01030700 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.26223678 0.16688130 -3.25290419 3.36636007
|
||
24 -0.01410556 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.30970792 0.24418350 -3.33303186 3.27296180
|
||
26 -2.14462548 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.31257661 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.55221947 1.64133396 0.09424607 0.05781456
|
||
29 -0.95910567 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.96317030 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -2.93501052 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.55221947 1.64133396 0.09424607 0.05781456
|
||
34 -1.31813923 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.43919695 3.69858403 0.17289003 0.08631265
|
||
36 0.00000000 4.14628235 -2.72120802 -54.40628301 -54.46819016
|
||
37 0.00000000 -0.88889068 0.56709971 26.39682554 26.30184656
|
||
38 0.00000000 -2.74154177 1.90173091 31.98786246 32.33892151
|
||
39 0.00000000 -1.10018604 0.58689763 15.36603845 15.17600572
|
||
40 0.58819822 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.80497410 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.99381428 1.08387329 -0.10513201 0.05375752
|
||
43 -3.84429150 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -5.26107525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.22194979 -6.71236886 0.38310202 -0.19504471
|
||
46 0.29657721 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.40587843 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.45845937 0.62174906 -0.01484343 -0.01013230
|
||
49 0.00000000 -0.17766006 0.09675033 -3.53211931 -3.50616567
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01146428 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.17766006 0.09675033 -3.53211931 -3.50616567
|
||
53 0.01568935 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.21255746 0.16889412 -3.49414911 -3.55407486
|
||
55 0.00000000 0.26223586 -0.16688207 -3.25290664 -3.36635770
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01030703 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.26223586 -0.16688207 -3.25290664 -3.36635770
|
||
59 -0.01410560 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.30970673 -0.24418445 -3.33303424 -3.27295938
|
||
61 2.14461859 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.31257239 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.55222586 1.64132749 -0.09424603 0.05781462
|
||
64 0.95910259 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.96316723 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 2.93500110 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.55222586 1.64132749 -0.09424603 0.05781462
|
||
69 1.31813503 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.43921134 3.69856968 -0.17288998 0.08631276
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52562078
|
||
2 -0.47525028
|
||
3 0.24412690
|
||
4 0.25861548
|
||
5 0.40197069
|
||
6 0.44007306
|
||
7 0.44007306
|
||
8 0.51898263
|
||
9 0.51898263
|
||
10 0.70723952
|
||
11 1.07606233
|
||
12 1.17239759
|
||
13 1.78999869
|
||
14 1.78999869
|
||
15 1.83649813
|
||
16 1.85162883
|
||
17 1.85162883
|
||
18 1.88352454
|
||
19 2.03009395
|
||
20 2.04789829
|
||
21 2.04789829
|
||
22 2.06587777
|
||
23 2.06587777
|
||
24 2.07117186
|
||
25 2.07117186
|
||
26 2.11777156
|
||
27 2.11777156
|
||
28 2.42945691
|
||
29 3.07548394
|
||
30 3.09154727
|
||
31 4.41685115
|
||
32 4.41685115
|
||
33 4.45823519
|
||
34 4.45823519
|
||
35 4.52764287
|
||
36 4.54068630
|
||
37 6.05592055
|
||
38 6.05592055
|
||
39 6.05605639
|
||
40 6.05605639
|
||
41 6.05619275
|
||
42 6.05619275
|
||
43 6.05619730
|
||
44 6.05619730
|
||
45 6.05628043
|
||
46 6.05628043
|
||
47 6.05802048
|
||
48 6.05802048
|
||
49 6.06262671
|
||
50 6.08461945
|
||
51 8.07371689
|
||
52 8.10390712
|
||
53 8.10390712
|
||
54 8.12097449
|
||
55 8.12097449
|
||
56 8.12430580
|
||
57 8.12430580
|
||
58 8.14773359
|
||
59 8.14773359
|
||
60 8.30830031
|
||
61 9.64245455
|
||
62 9.65617654
|
||
63 9.69641024
|
||
64 9.69641024
|
||
65 9.71442390
|
||
66 9.71442390
|
||
67 9.75614148
|
||
68 9.76868348
|
||
69 22.53934246
|
||
70 22.60786840
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02319447
|
||
2 0.08534516
|
||
3 0.35018150
|
||
4 0.36435193
|
||
5 0.48533650
|
||
6 0.50584008
|
||
7 0.50584008
|
||
8 0.58692319
|
||
9 0.58692319
|
||
10 0.77245846
|
||
11 1.17752179
|
||
12 1.26425820
|
||
13 1.86077725
|
||
14 1.86077725
|
||
15 1.90021688
|
||
16 1.91862376
|
||
17 1.91862376
|
||
18 1.95072610
|
||
19 2.08025173
|
||
20 2.09387195
|
||
21 2.09387195
|
||
22 2.11097536
|
||
23 2.11097536
|
||
24 2.11620038
|
||
25 2.11620038
|
||
26 2.16334392
|
||
27 2.16334392
|
||
28 2.47573947
|
||
29 3.15193726
|
||
30 3.16542715
|
||
31 4.46581280
|
||
32 4.46581280
|
||
33 4.50639409
|
||
34 4.50639409
|
||
35 4.57509713
|
||
36 4.58737640
|
||
37 6.08787457
|
||
38 6.08787457
|
||
39 6.08799268
|
||
40 6.08799268
|
||
41 6.08814221
|
||
42 6.08814221
|
||
43 6.08814627
|
||
44 6.08814627
|
||
45 6.08828308
|
||
46 6.08828308
|
||
47 6.08992056
|
||
48 6.08992056
|
||
49 6.09466585
|
||
50 6.11638628
|
||
51 8.11872435
|
||
52 8.14864087
|
||
53 8.14864087
|
||
54 8.16553576
|
||
55 8.16553576
|
||
56 8.16883215
|
||
57 8.16883215
|
||
58 8.19207482
|
||
59 8.19207482
|
||
60 8.35164768
|
||
61 9.70220719
|
||
62 9.71730994
|
||
63 9.73994175
|
||
64 9.73994175
|
||
65 9.75773460
|
||
66 9.75773460
|
||
67 9.80171753
|
||
68 9.81252293
|
||
69 22.55156462
|
||
70 22.62012724
|
||
|
||
Total CPU time for UHF = 1.353 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.072 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.737530 | 20.069225 |
|
||
| 2 | 0.746901 | 20.324207 |
|
||
| 3 | 0.804037 | 21.878954 |
|
||
| 4 | 0.809923 | 22.039117 |
|
||
| 5 | 0.907133 | 24.684335 |
|
||
| 6 | 0.936780 | 25.491094 |
|
||
| 7 | 0.936780 | 25.491094 |
|
||
| 8 | 0.967081 | 26.315614 |
|
||
| 9 | 0.977889 | 26.609721 |
|
||
| 10 | 0.977889 | 26.609721 |
|
||
| 11 | 1.053507 | 28.667380 |
|
||
| 12 | 1.053507 | 28.667380 |
|
||
| 13 | 1.079730 | 29.380948 |
|
||
| 14 | 1.079730 | 29.380948 |
|
||
| 15 | 1.221652 | 33.242835 |
|
||
| 16 | 1.262387 | 34.351300 |
|
||
| 17 | 1.585253 | 43.136936 |
|
||
| 18 | 1.619470 | 44.068021 |
|
||
| 19 | 1.708103 | 46.479844 |
|
||
| 20 | 1.743010 | 47.429705 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -14.302870 0.631154| 0.070228 -0.794281| 0.963019 0.981624| -14.235239 -0.148532|
|
||
| 2| -12.932219 2.322360| 0.008751 -0.819078| 0.964339 0.980786| -12.923780 1.519020|
|
||
| 3| 6.643031 9.528924| -0.160803 -0.888870| 0.993947 0.972763| 6.483202 8.664263|
|
||
| 4| 7.037286 9.914521| -0.135807 -1.009758| 0.994885 0.968857| 6.902173 8.936210|
|
||
| 5| 10.938180 13.206679| -0.359526 -0.742329| 0.987915 0.973312| 10.582999 12.484161|
|
||
| 6| 11.974998 13.764610| -0.293364 -0.567504| 0.990384 0.979507| 11.684455 13.208736|
|
||
| 7| 11.974998 13.764610| -0.293364 -0.567504| 0.990384 0.979507| 11.684455 13.208736|
|
||
| 8| 14.122237 15.970994| -0.331775 -0.636359| 0.989207 0.974924| 13.794042 15.350592|
|
||
| 9| 14.122237 15.970994| -0.331775 -0.636359| 0.989207 0.974924| 13.794042 15.350592|
|
||
| 10| 19.244968 21.019665| -0.447818 -0.836316| 0.983794 0.929859| 18.804407 20.242009|
|
||
| 11| 29.281147 32.042000| 0.593300 3.647774| 0.188891 0.046923| 29.393217 32.213165|
|
||
| 12| 31.902563 34.402218| -0.616199 -0.418553| 0.744038 0.302375| 31.444088 34.275658|
|
||
| 13| 48.708345 50.634328| -0.569266 -0.809869| 0.496078 0.645565| 48.425945 50.111505|
|
||
| 14| 48.708345 50.634328| -0.569266 -0.809869| 0.496078 0.645565| 48.425945 50.111505|
|
||
| 15| 49.973660 51.707535| -0.828591 -1.024504| 0.844654 0.788718| 49.273787 50.899491|
|
||
| 16| 50.385387 52.208412| -0.868023 -1.050137| 0.926662 0.909662| 49.581022 51.253143|
|
||
| 17| 50.385387 52.208412| -0.868023 -1.050137| 0.926662 0.909662| 49.581022 51.253143|
|
||
| 18| 51.253313 53.081961| -0.595568 -0.862804| 0.475928 0.715193| 50.969866 52.464890|
|
||
| 19| 55.241670 56.606533| -0.372367 -0.010830| 0.611675 0.263319| 55.013902 56.603681|
|
||
| 20| 55.726151 56.977158| -0.530976 -0.601490| 0.862610 0.908985| 55.268125 56.430412|
|
||
| 21| 55.726151 56.977158| -0.530976 -0.601490| 0.862610 0.908985| 55.268125 56.430412|
|
||
| 22| 56.215398 57.442565| -0.572218 -0.672448| 0.954429 0.949554| 55.669257 56.804040|
|
||
| 23| 56.215398 57.442565| -0.572218 -0.672448| 0.954429 0.949554| 55.669257 56.804040|
|
||
| 24| 56.359457 57.584746| -0.569006 -0.668878| 0.953421 0.948425| 55.816955 56.950365|
|
||
| 25| 56.359457 57.584746| -0.569006 -0.668878| 0.953421 0.948425| 55.816955 56.950365|
|
||
| 26| 57.627499 58.867586| -0.634707 -0.735074| 0.913852 0.919614| 57.047471 58.191602|
|
||
| 27| 57.627499 58.867586| -0.634707 -0.735074| 0.913852 0.919614| 57.047471 58.191602|
|
||
| 28| 66.108890 67.368302| -0.516759 -2.922682| 0.389192 0.122251| 65.907771 67.011003|
|
||
| 29| 83.688181 85.768581| -1.260399 -1.314724| 0.328832 0.143398| 83.273722 85.580052|
|
||
| 30| 84.125286 86.135660| 0.127886 -0.185607| 0.534913 0.459942| 84.193694 86.050292|
|
||
| 31| 120.188642 121.520956| -0.501283 -0.656904| 0.632668 0.800022| 119.871496 120.995418|
|
||
| 32| 120.188642 121.520956| -0.501283 -0.656904| 0.632668 0.800022| 119.871496 120.995418|
|
||
| 33| 121.314759 122.625229| -0.652569 -0.622084| 0.732769 0.575334| 120.836577 122.267323|
|
||
| 34| 121.314759 122.625229| -0.652569 -0.622084| 0.732769 0.575334| 120.836577 122.267323|
|
||
| 35| 123.203438 124.494734| -0.582559 -0.611271| 0.850125 0.820102| 122.708190 123.993429|
|
||
| 36| 123.558368 124.828870| -0.551792 -0.597559| 0.891880 0.888048| 123.066236 124.298209|
|
||
| 37| 164.789992 165.659505| -0.772414 -0.811125| 0.959566 0.957383| 164.048809 164.882947|
|
||
| 38| 164.789992 165.659505| -0.772414 -0.811125| 0.959566 0.957383| 164.048809 164.882947|
|
||
| 39| 164.793688 165.662719| -0.772828 -0.811499| 0.959554 0.957377| 164.052118 164.885808|
|
||
| 40| 164.793688 165.662719| -0.772828 -0.811499| 0.959554 0.957377| 164.052118 164.885808|
|
||
| 41| 164.797399 165.666788| -0.773315 -0.812333| 0.960012 0.957848| 164.055007 164.888697|
|
||
| 42| 164.797399 165.666788| -0.773315 -0.812333| 0.960012 0.957848| 164.055007 164.888697|
|
||
| 43| 164.797523 165.666898| -0.773299 -0.812314| 0.960011 0.957847| 164.055148 164.888826|
|
||
| 44| 164.797523 165.666898| -0.773299 -0.812314| 0.960011 0.957847| 164.055148 164.888826|
|
||
| 45| 164.799784 165.670621| -0.758383 -0.808393| 0.902268 0.889859| 164.115519 164.951265|
|
||
| 46| 164.799784 165.670621| -0.758383 -0.808393| 0.902268 0.889859| 164.115519 164.951265|
|
||
| 47| 164.847134 165.715179| -0.759849 -0.796638| 0.956728 0.954562| 164.120164 164.954739|
|
||
| 48| 164.847134 165.715179| -0.759849 -0.796638| 0.956728 0.954562| 164.120164 164.954739|
|
||
| 49| 164.972476 165.844305| -0.750693 -0.767889| 0.910514 0.927344| 164.288960 165.132208|
|
||
| 50| 165.570929 166.435348| -0.792944 -0.807157| 0.878862 0.914667| 164.874040 165.697068|
|
||
| 51| 219.697027 220.921742| -1.880079 -1.961074| 0.887222 0.882508| 218.028979 219.191078|
|
||
| 52| 220.518545 221.735812| -2.087526 -2.174520| 0.867342 0.844586| 218.707946 219.899242|
|
||
| 53| 220.518545 221.735812| -2.087526 -2.174520| 0.867342 0.844586| 218.707946 219.899242|
|
||
| 54| 220.982972 222.195546| -2.212180 -2.307952| 0.867778 0.860926| 219.063292 220.208569|
|
||
| 55| 220.982972 222.195546| -2.212180 -2.307952| 0.867778 0.860926| 219.063292 220.208569|
|
||
| 56| 221.073621 222.285245| -2.224410 -2.320771| 0.866278 0.859309| 219.146663 220.290986|
|
||
| 57| 221.073621 222.285245| -2.224410 -2.320771| 0.866278 0.859309| 219.146663 220.290986|
|
||
| 58| 221.711124 222.917710| -2.233940 -2.327430| 0.853783 0.839694| 219.803824 220.963382|
|
||
| 59| 221.711124 222.917710| -2.233940 -2.327430| 0.853783 0.839694| 219.803824 220.963382|
|
||
| 60| 226.080367 227.259909| -3.206437 -3.458618| 0.588262 0.510620| 224.194142 225.493868|
|
||
| 61| 262.384553 264.010505| -2.062661 -2.434244| 0.303727 0.652580| 261.758067 262.421967|
|
||
| 62| 262.757947 264.421472| -3.059213 -2.559623| 0.288039 0.548614| 261.876774 263.017227|
|
||
| 63| 263.852762 265.037315| -1.688682 -1.756896| 0.906703 0.904028| 262.321630 263.449032|
|
||
| 64| 263.852762 265.037315| -1.688682 -1.756896| 0.906703 0.904028| 262.321630 263.449032|
|
||
| 65| 264.342939 265.521483| -1.716979 -1.754703| 0.864860 0.832974| 262.857992 264.059861|
|
||
| 66| 264.342939 265.521483| -1.716979 -1.754703| 0.864860 0.832974| 262.857992 264.059861|
|
||
| 67| 265.478132 266.718319| -1.791390 -1.953543| 0.729805 0.845635| 264.170767 265.066335|
|
||
| 68| 265.819417 267.012349| -1.791496 -1.893569| 0.897800 0.901493| 264.211012 265.305311|
|
||
| 69| 613.326748 613.659330| -0.979095 -0.983015| 0.966159 0.965900| 612.380787 612.709836|
|
||
| 70| 615.191434 615.525014| -1.049090 -1.053616| 0.961240 0.960924| 614.183007 614.512570|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.148532 eV
|
||
UG0W0 HOMO-LUMO gap : -0.148532 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.026160 au
|
||
RPA@UG0W0 correlation energy: -0.028521 au
|
||
GM@UG0W0 total energy : -1.052257 au
|
||
GM@UG0W0 correlation energy: -0.054619 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.017483 | 0.475725 |
|
||
| 2 | 0.024410 | 0.664229 |
|
||
| 3 | 0.320376 | 8.717867 |
|
||
| 4 | 0.329247 | 8.959277 |
|
||
| 5 | 0.454550 | 12.368945 |
|
||
| 6 | 0.455591 | 12.397271 |
|
||
| 7 | 0.584101 | 15.894193 |
|
||
| 8 | 0.584101 | 15.894193 |
|
||
| 9 | 0.589145 | 16.031440 |
|
||
| 10 | 0.597821 | 16.267535 |
|
||
| 11 | 0.597821 | 16.267535 |
|
||
| 12 | 0.622506 | 16.939253 |
|
||
| 13 | 0.642813 | 17.491826 |
|
||
| 14 | 0.646077 | 17.580646 |
|
||
| 15 | 0.828245 | 22.537684 |
|
||
| 16 | 0.828245 | 22.537684 |
|
||
| 17 | 0.844429 | 22.978076 |
|
||
| 18 | 0.844429 | 22.978076 |
|
||
| 19 | 0.934569 | 25.430907 |
|
||
| 20 | 0.975653 | 26.548877 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.475725 eV f = 0.0000 <S**2> = 0.0049
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.522524
|
||
1A -> 4B = 0.259250
|
||
2A -> 1B = 0.756440
|
||
2A -> 3B = -0.274328
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.664229 eV f = 0.0000 <S**2> = 1.9965
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.659877
|
||
1A -> 3B = 0.255294
|
||
2A -> 2B = 0.632562
|
||
2A -> 4B = -0.295824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.717867 eV f = 0.0000 <S**2> = 0.1908
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.704257
|
||
1A -> 5B = -0.158755
|
||
2A -> 2B = -0.684231
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.959277 eV f = 0.0000 <S**2> = 0.2171
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.727692
|
||
1A -> 4B = 0.187714
|
||
2A -> 1B = -0.625253
|
||
2A -> 5B = -0.178139
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.368945 eV f = 0.0000 <S**2> = 1.0019
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.246510
|
||
1A -> 3B = -0.577206
|
||
2A -> 2B = 0.315875
|
||
2A -> 4B = 0.696098
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.397271 eV f = 0.0000 <S**2> = 0.9742
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.378337
|
||
1A -> 4B = 0.504172
|
||
2A -> 1B = -0.185667
|
||
2A -> 3B = -0.737322
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.894193 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.177246
|
||
1A -> 9B = 0.477677
|
||
2A -> 6B = 0.851916
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.894193 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.477677
|
||
1A -> 9B = 0.177246
|
||
2A -> 7B = -0.851916
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.031440 eV f = 0.0000 <S**2> = 0.9424
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.203123
|
||
1A -> 10B = -0.265889
|
||
2A -> 5B = 0.938372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.267535 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.742374
|
||
1A -> 7B = 0.103864
|
||
2A -> 8B = 0.214344
|
||
2A -> 9B = -0.621992
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.267535 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.103864
|
||
1A -> 7B = -0.742374
|
||
2A -> 8B = 0.621992
|
||
2A -> 9B = 0.214344
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.939253 eV f = 0.0000 <S**2> = 0.9749
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.114981
|
||
1A -> 5B = 0.912067
|
||
2A -> 2B = -0.175332
|
||
2A -> 4B = -0.101130
|
||
2A -> 10B = -0.322237
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.491826 eV f = 0.0000 <S**2> = 0.8526
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.759905
|
||
1A -> 5B = 0.140604
|
||
2A -> 4B = 0.625236
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.580646 eV f = 0.0000 <S**2> = 0.8793
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.111368
|
||
1A -> 4B = 0.788854
|
||
2A -> 3B = 0.600253
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.537684 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.596637
|
||
1A -> 7B = -0.283027
|
||
2A -> 9B = -0.750243
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.537684 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.283027
|
||
1A -> 7B = -0.596637
|
||
2A -> 8B = -0.750243
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 22.978076 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.856849
|
||
2A -> 6B = 0.256504
|
||
2A -> 7B = 0.443473
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 22.978076 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.856849
|
||
2A -> 6B = -0.443473
|
||
2A -> 7B = 0.256504
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.430907 eV f = 0.0000 <S**2> = 0.9959
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.333663
|
||
2A -> 10B = -0.932498
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 26.548877 eV f = 0.0000 <S**2> = 0.9962
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.951921
|
||
2A -> 5B = 0.266381
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9976385041
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.519 seconds
|
||
|
||
Total CPU time for QuAcK = 18.069 seconds
|
||
|