2624 lines
188 KiB
Plaintext
2624 lines
188 KiB
Plaintext
210 significant shell pairs computed in 0.000116 seconds
|
|
0
|
|
Computed Electron repulsion integrals Integrals in parallel in 3.718641 seconds
|
|
|
|
******************************************************************************************
|
|
* QuAcK QuAcK QuAcK *
|
|
* __ __ __ __ __ __ __ __ __ *
|
|
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
|
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
|
*|--------------------------------------------------------------------------------------|*
|
|
******************************************************************************************
|
|
|
|
----------------------
|
|
Number of atoms 2
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of spin-up electron 1
|
|
Number of spin-down electron 1
|
|
Total number of electron 2
|
|
----------------------
|
|
|
|
----------------------
|
|
Number of core electron 0
|
|
Number of Rydberg electron 0
|
|
----------------------
|
|
|
|
------------------
|
|
Molecular geometry
|
|
------------------
|
|
Atom n. 1
|
|
Z = 1.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
|
Atom n. 2
|
|
Z = 1.0000000000
|
|
Atom coordinates: 0.0000000000 0.0000000000 1.8897261255
|
|
|
|
------------------
|
|
Nuclear repulsion energy = 0.5291772107
|
|
------------------
|
|
|
|
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 = 1.147 seconds
|
|
|
|
|
|
Lowdin orthogonalization
|
|
|
|
|
|
************************************************
|
|
* Unrestricted Hartree-Fock calculation *
|
|
************************************************
|
|
|
|
|
|
----------------------------------------------------------
|
|
| # | E(UHF) | Ex(UHF) | Conv |
|
|
----------------------------------------------------------
|
|
| 1 | -1.0513816971 | -0.6833555104 | 1.000000 |
|
|
| 2 | -1.0989638762 | -0.6024116988 | 0.021860 |
|
|
| 3 | -1.1011792120 | -0.5858349764 | 0.008723 |
|
|
| 4 | -1.1015796615 | -0.5818994746 | 0.006444 |
|
|
| 5 | -1.1018166212 | -0.5806521025 | 0.005321 |
|
|
| 6 | -1.1019873494 | -0.5800794315 | 0.004538 |
|
|
| 7 | -1.1021127829 | -0.5797335567 | 0.003898 |
|
|
| 8 | -1.1022052945 | -0.5794956302 | 0.003351 |
|
|
| 9 | -1.1022736601 | -0.5793237316 | 0.002882 |
|
|
| 10 | -1.1023242523 | -0.5791973745 | 0.002480 |
|
|
| 11 | -1.1023617301 | -0.5791039209 | 0.002135 |
|
|
| 12 | -1.1023895140 | -0.5790346426 | 0.001839 |
|
|
| 13 | -1.1024101230 | -0.5789832364 | 0.001584 |
|
|
| 14 | -1.1024254164 | -0.5789450741 | 0.001365 |
|
|
| 15 | -1.1024367687 | -0.5789167365 | 0.001176 |
|
|
| 16 | -1.1024451974 | -0.5788956909 | 0.001013 |
|
|
| 17 | -1.1024514566 | -0.5788800593 | 0.000873 |
|
|
| 18 | -1.1024561053 | -0.5788684480 | 0.000752 |
|
|
| 19 | -1.1024595581 | -0.5788598225 | 0.000649 |
|
|
| 20 | -1.1024621229 | -0.5788534149 | 0.000559 |
|
|
| 21 | -1.1024640282 | -0.5788486546 | 0.000482 |
|
|
| 22 | -1.1024654437 | -0.5788451181 | 0.000415 |
|
|
| 23 | -1.1024664952 | -0.5788424907 | 0.000358 |
|
|
| 24 | -1.1024672764 | -0.5788405387 | 0.000308 |
|
|
| 25 | -1.1024678568 | -0.5788390885 | 0.000266 |
|
|
| 26 | -1.1024682879 | -0.5788380111 | 0.000229 |
|
|
| 27 | -1.1024686083 | -0.5788372106 | 0.000198 |
|
|
| 28 | -1.1024688463 | -0.5788366158 | 0.000170 |
|
|
| 29 | -1.1024690231 | -0.5788361740 | 0.000147 |
|
|
| 30 | -1.1024691545 | -0.5788358457 | 0.000127 |
|
|
| 31 | -1.1024692521 | -0.5788356018 | 0.000109 |
|
|
| 32 | -1.1024693246 | -0.5788354206 | 0.000094 |
|
|
| 33 | -1.1024693785 | -0.5788352859 | 0.000081 |
|
|
| 34 | -1.1024694185 | -0.5788351859 | 0.000070 |
|
|
| 35 | -1.1024694483 | -0.5788351116 | 0.000060 |
|
|
| 36 | -1.1024694704 | -0.5788350564 | 0.000052 |
|
|
| 37 | -1.1024694868 | -0.5788350154 | 0.000045 |
|
|
| 38 | -1.1024694990 | -0.5788349849 | 0.000039 |
|
|
| 39 | -1.1024695080 | -0.5788349622 | 0.000033 |
|
|
| 40 | -1.1024695148 | -0.5788349454 | 0.000029 |
|
|
| 41 | -1.1024695198 | -0.5788349329 | 0.000025 |
|
|
| 42 | -1.1024695235 | -0.5788349236 | 0.000021 |
|
|
| 43 | -1.1024695262 | -0.5788349167 | 0.000018 |
|
|
| 44 | -1.1024695283 | -0.5788349116 | 0.000016 |
|
|
| 45 | -1.1024695298 | -0.5788349078 | 0.000014 |
|
|
| 46 | -1.1024695310 | -0.5788349050 | 0.000012 |
|
|
| 47 | -1.1024695318 | -0.5788349029 | 0.000010 |
|
|
| 48 | -1.1024695324 | -0.5788349013 | 0.000009 |
|
|
| 49 | -1.1024695329 | -0.5788349001 | 0.000008 |
|
|
| 50 | -1.1024695332 | -0.5788348993 | 0.000006 |
|
|
| 51 | -1.1024695335 | -0.5788348986 | 0.000006 |
|
|
| 52 | -1.1024695337 | -0.5788348982 | 0.000005 |
|
|
| 53 | -1.1024695338 | -0.5788348978 | 0.000004 |
|
|
| 54 | -1.1024695339 | -0.5788348975 | 0.000004 |
|
|
| 55 | -1.1024695340 | -0.5788348973 | 0.000003 |
|
|
| 56 | -1.1024695341 | -0.5788348972 | 0.000003 |
|
|
| 57 | -1.1024695341 | -0.5788348971 | 0.000002 |
|
|
| 58 | -1.1024695341 | -0.5788348970 | 0.000002 |
|
|
| 59 | -1.1024695342 | -0.5788348970 | 0.000002 |
|
|
| 60 | -1.1024695342 | -0.5788348969 | 0.000001 |
|
|
| 61 | -1.1024695342 | -0.5788348969 | 0.000001 |
|
|
| 62 | -1.1024695342 | -0.5788348969 | 0.000001 |
|
|
| 63 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
|
| 64 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
|
| 65 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
|
| 66 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
|
| 67 | -1.1024695342 | -0.5788348968 | 0.000001 |
|
|
| 68 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 69 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 70 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 71 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 72 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 73 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 74 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 75 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 76 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 77 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 78 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
| 79 | -1.1024695342 | -0.5788348968 | 0.000000 |
|
|
----------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.2104816417 au
|
|
One-electron a energy: -1.1052408208 au
|
|
One-electron b energy: -1.1052408208 au
|
|
Kinetic energy: 0.9200216688 au
|
|
Kinetic a energy: 0.4600108344 au
|
|
Kinetic b energy: 0.4600108344 au
|
|
Potential energy: -3.1305033104 au
|
|
Potential a energy: -1.5652516552 au
|
|
Potential b energy: -1.5652516552 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.5788348968 au
|
|
Two-electron aa energy: -0.0000000000 au
|
|
Two-electron ab energy: 0.5788348968 au
|
|
Two-electron bb energy: -0.0000000000 au
|
|
Hartree energy: 1.1576697936 au
|
|
Hartree aa energy: 0.2894174484 au
|
|
Hartree ab energy: 0.5788348968 au
|
|
Hartree bb energy: 0.2894174484 au
|
|
Exchange energy: -0.5788348968 au
|
|
Exchange a energy: -0.2894174484 au
|
|
Exchange b energy: -0.2894174484 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.6316467449 au
|
|
Nuclear repulsion: 0.5291772107 au
|
|
UHF energy: -1.1024695342 au
|
|
-------------------------------------------------
|
|
UHF HOMO a energy: -14.324235 eV
|
|
UHF LUMO a energy: 2.985014 eV
|
|
UHF HOMOa-LUMOa gap: 17.309249 eV
|
|
-------------------------------------------------
|
|
UHF HOMO b energy: -14.324235 eV
|
|
UHF LUMO b energy: 2.985014 eV
|
|
UHF HOMOb-LUMOb gap : 17.309249 eV
|
|
-------------------------------------------------
|
|
S (exact) : 1.000000
|
|
S : 1.000000
|
|
<S**2> (exact) : 0.000000
|
|
<S**2> : 0.000000
|
|
-------------------------------------------------
|
|
Dipole moment (Debye)
|
|
X Y Z Tot.
|
|
-0.000000 -0.000000 0.000000 0.000000
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
UHF spin-up orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.72580115 -0.47780890 0.09048279 0.20810922 0.00000000
|
|
2 0.03032917 -0.10137014 0.19579599 -0.41720170 0.00000000
|
|
3 0.08803548 0.56070854 -1.68179207 1.89210496 0.00000000
|
|
4 0.08114955 -1.82615300 1.12198081 -2.72346423 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108073
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.04562480
|
|
7 -0.00515641 -0.02013855 -0.00653538 -0.10099895 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.68744132
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343096
|
|
10 -0.00243979 0.06300090 0.00141568 0.24792644 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530287
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.08283723
|
|
13 -0.02347439 -0.08899103 -0.00686400 -0.58084238 0.00000000
|
|
14 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00414119
|
|
17 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00040108
|
|
19 -0.00220970 -0.00970778 0.01647672 -0.02848647 0.00000000
|
|
20 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00430856
|
|
23 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041729
|
|
25 -0.00419215 -0.12066531 0.17879730 -0.40614302 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418635
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02963433
|
|
28 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597744
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872678
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.06626437
|
|
33 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02990060
|
|
35 -0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000
|
|
36 -0.72579961 0.47780982 0.09048283 -0.20810937 0.00000000
|
|
37 0.03032927 0.10137018 0.19579567 0.41720218 0.00000000
|
|
38 0.08803581 -0.56071007 -1.68179004 -1.89210737 0.00000000
|
|
39 0.08114979 1.82615408 1.12197646 2.72346537 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108052
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.04562478
|
|
42 0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.68744061
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343089
|
|
45 0.00243978 0.06300111 -0.00141591 0.24792603 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530218
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.08283717
|
|
48 0.02347440 -0.08899126 0.00686441 -0.58084200 0.00000000
|
|
49 -0.00112622 0.00503302 0.01537625 0.01217938 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00414119
|
|
52 -0.00112622 0.00503302 0.01537625 0.01217938 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040108
|
|
54 -0.00220970 0.00970779 0.01647669 0.02848649 0.00000000
|
|
55 0.00040694 0.06752819 0.20279376 0.21798748 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00430858
|
|
58 0.00040694 0.06752819 0.20279376 0.21798748 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00041729
|
|
60 -0.00419215 0.12066546 0.17879691 0.40614330 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418606
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.02963431
|
|
63 0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597731
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872664
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.06626434
|
|
68 0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.02990059
|
|
70 0.00382196 -0.05005856 0.00564538 -0.19720791 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.20065848 0.00000000 0.00000000 -0.26714354
|
|
2 0.00000000 0.08686534 0.00000000 0.00000000 -0.31301019
|
|
3 0.00000000 -1.15536393 0.00000000 0.00000000 -7.82286543
|
|
4 0.00000000 0.41433408 0.00000000 0.00000000 -0.99033359
|
|
5 0.04562480 0.00000000 -0.64774953 0.09414587 0.00000000
|
|
6 0.47108073 0.00000000 -0.09414587 -0.64774953 0.00000000
|
|
7 0.00000000 0.64722537 0.00000000 0.00000000 -0.34869167
|
|
8 -0.16343096 0.00000000 2.38339895 -0.34641040 0.00000000
|
|
9 -1.68744132 0.00000000 0.34641040 2.38339895 0.00000000
|
|
10 0.00000000 -2.33843878 0.00000000 0.00000000 0.94954802
|
|
11 0.08283723 0.00000000 -1.69950727 0.24701152 0.00000000
|
|
12 0.85530287 0.00000000 -0.24701152 -1.69950727 0.00000000
|
|
13 0.00000000 1.38578115 0.00000000 0.00000000 -5.61068399
|
|
14 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00040108 0.00000000 0.00784905 -0.00114080 0.00000000
|
|
17 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621
|
|
18 0.00414119 0.00000000 0.00114080 0.00784905 0.00000000
|
|
19 0.00000000 -0.01360096 0.00000000 0.00000000 -0.01506471
|
|
20 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00041729 0.00000000 -0.04422180 0.00642733 0.00000000
|
|
23 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598
|
|
24 -0.00430856 0.00000000 -0.00642733 -0.04422180 0.00000000
|
|
25 0.00000000 0.10296592 0.00000000 0.00000000 -0.87396061
|
|
26 0.06626437 0.00000000 -0.93613866 0.13606122 0.00000000
|
|
27 0.30597744 0.00000000 -0.06084843 -0.41865394 0.00000000
|
|
28 0.00000000 0.42456533 0.00000000 0.00000000 -0.21088722
|
|
29 0.02963433 0.00000000 -0.41865394 0.06084843 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.02990060 0.00000000 -0.42985314 0.06247615 0.00000000
|
|
32 0.68418635 0.00000000 -0.13606122 -0.93613866 0.00000000
|
|
33 0.00000000 0.42456533 0.00000000 0.00000000 -0.21088722
|
|
34 0.30872678 0.00000000 -0.06247615 -0.42985314 0.00000000
|
|
35 0.00000000 0.93824538 0.00000000 0.00000000 -0.68761437
|
|
36 0.00000000 0.20065829 0.00000000 0.00000000 0.26714170
|
|
37 0.00000000 0.08686542 0.00000000 0.00000000 0.31300919
|
|
38 0.00000000 -1.15536545 0.00000000 0.00000000 7.82286980
|
|
39 0.00000000 0.41433435 0.00000000 0.00000000 0.99033325
|
|
40 0.04562478 0.00000000 0.64774986 -0.09414592 0.00000000
|
|
41 0.47108052 0.00000000 0.09414592 0.64774986 0.00000000
|
|
42 0.00000000 -0.64722536 0.00000000 0.00000000 -0.34869203
|
|
43 -0.16343089 0.00000000 -2.38340017 0.34641057 0.00000000
|
|
44 -1.68744061 0.00000000 -0.34641057 -2.38340017 0.00000000
|
|
45 0.00000000 2.33843878 0.00000000 0.00000000 0.94954937
|
|
46 0.08283717 0.00000000 1.69950775 -0.24701159 0.00000000
|
|
47 0.85530218 0.00000000 0.24701159 1.69950775 0.00000000
|
|
48 0.00000000 -1.38578053 0.00000000 0.00000000 -5.61068464
|
|
49 0.00000000 0.00861419 0.00000000 0.00000000 0.00957617
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00040108 0.00000000 0.00784905 -0.00114080 0.00000000
|
|
52 0.00000000 0.00861419 0.00000000 0.00000000 0.00957617
|
|
53 -0.00414119 0.00000000 0.00114080 0.00784905 0.00000000
|
|
54 0.00000000 -0.01360096 0.00000000 0.00000000 0.01506465
|
|
55 0.00000000 0.04237176 0.00000000 0.00000000 -0.15599673
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00041729 0.00000000 -0.04422182 0.00642733 0.00000000
|
|
58 0.00000000 0.04237176 0.00000000 0.00000000 -0.15599673
|
|
59 0.00430858 0.00000000 -0.00642733 -0.04422182 0.00000000
|
|
60 0.00000000 0.10296595 0.00000000 0.00000000 0.87396002
|
|
61 0.06626434 0.00000000 0.93613914 -0.13606129 0.00000000
|
|
62 0.30597731 0.00000000 0.06084846 0.41865415 0.00000000
|
|
63 0.00000000 -0.42456532 0.00000000 0.00000000 -0.21088746
|
|
64 0.02963431 0.00000000 0.41865415 -0.06084846 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.02990059 0.00000000 0.42985336 -0.06247618 0.00000000
|
|
67 0.68418606 0.00000000 0.13606129 0.93613914 0.00000000
|
|
68 0.00000000 -0.42456532 0.00000000 0.00000000 -0.21088746
|
|
69 0.30872664 0.00000000 0.06247618 0.42985336 0.00000000
|
|
70 0.00000000 -0.93824536 0.00000000 0.00000000 -0.68761490
|
|
11 12 13 14 15
|
|
1 1.91668654 1.92127837 0.00000000 0.00000000 -0.43616167
|
|
2 0.93141795 1.44519710 0.00000000 0.00000000 -0.27080795
|
|
3 -4.31267906 -8.48372117 0.00000000 0.00000000 1.31910077
|
|
4 0.27862995 1.18735938 0.00000000 0.00000000 -0.18843062
|
|
5 0.00000000 0.00000000 -0.37405190 1.39204283 0.00000000
|
|
6 0.00000000 0.00000000 1.39204283 0.37405190 0.00000000
|
|
7 -0.24519634 0.08931574 0.00000000 0.00000000 -1.51459118
|
|
8 0.00000000 0.00000000 1.41075722 -5.25016572 0.00000000
|
|
9 0.00000000 0.00000000 -5.25016572 -1.41075722 0.00000000
|
|
10 0.90930553 -0.21909882 0.00000000 0.00000000 5.79257727
|
|
11 0.00000000 0.00000000 -0.25519542 0.94971568 0.00000000
|
|
12 0.00000000 0.00000000 0.94971568 0.25519542 0.00000000
|
|
13 -0.38062645 -1.60285090 0.00000000 0.00000000 -1.40042742
|
|
14 0.03833703 0.02482917 0.00000000 0.00000000 -0.02029796
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00399387 0.01486329 0.00000000
|
|
17 0.03833703 0.02482917 0.00000000 0.00000000 -0.02029796
|
|
18 0.00000000 0.00000000 0.01486329 0.00399387 0.00000000
|
|
19 0.05534868 0.06792515 0.00000000 0.00000000 0.04694954
|
|
20 0.72642571 0.82123918 0.00000000 0.00000000 -0.09323912
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.01833167 -0.06822172 0.00000000
|
|
23 0.72642571 0.82123918 0.00000000 0.00000000 -0.09323912
|
|
24 0.00000000 0.00000000 -0.06822172 -0.01833167 0.00000000
|
|
25 0.63016846 0.86191187 0.00000000 0.00000000 -0.36875210
|
|
26 0.00000000 0.00000000 -0.55312933 2.05848363 0.00000000
|
|
27 0.00000000 0.00000000 0.92058187 0.24736696 0.00000000
|
|
28 -0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037
|
|
29 0.00000000 0.00000000 -0.24736696 0.92058187 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.24968136 0.92919498 0.00000000
|
|
32 0.00000000 0.00000000 2.05848363 0.55312933 0.00000000
|
|
33 -0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037
|
|
34 0.00000000 0.00000000 0.92919498 0.24968136 0.00000000
|
|
35 -0.36044228 0.20986406 0.00000000 0.00000000 -2.25019192
|
|
36 1.91668481 -1.92128059 0.00000000 0.00000000 -0.43616201
|
|
37 0.93141668 -1.44519807 0.00000000 0.00000000 -0.27080795
|
|
38 -4.31266142 8.48372577 0.00000000 0.00000000 1.31910246
|
|
39 0.27862929 -1.18735952 0.00000000 0.00000000 -0.18843047
|
|
40 0.00000000 0.00000000 -0.37405175 1.39204227 0.00000000
|
|
41 0.00000000 0.00000000 1.39204227 0.37405175 0.00000000
|
|
42 0.24519608 0.08931534 0.00000000 0.00000000 1.51459111
|
|
43 0.00000000 0.00000000 1.41075663 -5.25016353 0.00000000
|
|
44 0.00000000 0.00000000 -5.25016353 -1.41075663 0.00000000
|
|
45 -0.90930478 -0.21909728 0.00000000 0.00000000 -5.79257703
|
|
46 0.00000000 0.00000000 -0.25519524 0.94971501 0.00000000
|
|
47 0.00000000 0.00000000 0.94971501 0.25519524 0.00000000
|
|
48 0.38061891 -1.60285147 0.00000000 0.00000000 1.40042651
|
|
49 0.03833702 -0.02482922 0.00000000 0.00000000 -0.02029796
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00399388 -0.01486330 0.00000000
|
|
52 0.03833702 -0.02482922 0.00000000 0.00000000 -0.02029796
|
|
53 0.00000000 0.00000000 -0.01486330 -0.00399388 0.00000000
|
|
54 0.05534863 -0.06792522 0.00000000 0.00000000 0.04694954
|
|
55 0.72642469 -0.82124004 0.00000000 0.00000000 -0.09323923
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.01833168 0.06822178 0.00000000
|
|
58 0.72642469 -0.82124004 0.00000000 0.00000000 -0.09323923
|
|
59 0.00000000 0.00000000 0.06822178 0.01833168 0.00000000
|
|
60 0.63016849 -0.86191258 0.00000000 0.00000000 -0.36875186
|
|
61 0.00000000 0.00000000 -0.55312911 2.05848282 0.00000000
|
|
62 0.00000000 0.00000000 0.92058150 0.24736686 0.00000000
|
|
63 0.16278133 0.06106738 0.00000000 0.00000000 1.01072032
|
|
64 0.00000000 0.00000000 -0.24736686 0.92058150 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.24968126 0.92919460 0.00000000
|
|
67 0.00000000 0.00000000 2.05848282 0.55312911 0.00000000
|
|
68 0.16278133 0.06106738 0.00000000 0.00000000 1.01072032
|
|
69 0.00000000 0.00000000 0.92919460 0.24968126 0.00000000
|
|
70 0.36044179 0.20986346 0.00000000 0.00000000 2.25019177
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.31057315 -1.63541931 0.15858031
|
|
6 0.00000000 0.00000000 -1.63541931 -0.31057315 -0.52201760
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -1.18623840 6.24650650 -0.59965800
|
|
9 0.00000000 0.00000000 6.24650650 1.18623840 1.97396534
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.31391515 -1.65301768 0.07916938
|
|
12 0.00000000 0.00000000 -1.65301768 -0.31391515 -0.26061123
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.08433425 -0.00022949 0.00000000 0.00000000 0.00000000
|
|
15 0.00026500 0.09738080 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00476695 0.02510186 -0.02953829
|
|
17 -0.08433425 0.00022949 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.02510186 0.00476695 0.09723470
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.57830517 0.00157370 0.00000000 0.00000000 0.00000000
|
|
21 -0.00181715 -0.66776929 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.05428251 -0.28584140 0.20211911
|
|
23 0.57830517 -0.00157370 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 -0.28584140 -0.05428251 -0.66533943
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.45374988 -2.38936083 0.23744778
|
|
27 0.00000000 0.00000000 -1.06855465 -0.20292312 -0.34955780
|
|
28 0.01213154 -0.00003301 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.20292312 -1.06855465 0.10618987
|
|
30 0.00003812 0.01400830 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.21183460 -1.11548085 0.08993276
|
|
32 0.00000000 0.00000000 -2.38936083 -0.45374988 -0.78163500
|
|
33 -0.01213154 0.00003301 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -1.11548085 -0.21183460 -0.29604232
|
|
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 -0.31057322 1.63541971 0.15858049
|
|
41 0.00000000 0.00000000 1.63541971 0.31057322 -0.52201819
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 1.18623867 -6.24650793 -0.59965869
|
|
44 0.00000000 0.00000000 -6.24650793 -1.18623867 1.97396761
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.31391520 1.65301791 0.07916952
|
|
47 0.00000000 0.00000000 1.65301791 0.31391520 -0.26061169
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.08433423 -0.00022949 0.00000000 0.00000000 0.00000000
|
|
50 0.00026500 0.09738078 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00476694 0.02510182 0.02953829
|
|
52 -0.08433423 0.00022949 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.02510182 0.00476694 -0.09723471
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.57830503 0.00157370 0.00000000 0.00000000 0.00000000
|
|
56 -0.00181715 -0.66776913 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.05428246 -0.28584115 -0.20211910
|
|
58 0.57830503 -0.00157370 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -0.28584115 -0.05428246 0.66533941
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -0.45374999 2.38936142 0.23744804
|
|
62 0.00000000 0.00000000 1.06855491 0.20292316 -0.34955819
|
|
63 -0.01213154 0.00003301 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -0.20292316 1.06855491 0.10618999
|
|
65 -0.00003812 -0.01400830 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.21183466 1.11548113 0.08993288
|
|
67 0.00000000 0.00000000 2.38936142 0.45374999 -0.78163587
|
|
68 0.01213154 -0.00003301 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 1.11548113 0.21183466 -0.29604272
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 0.25675833 -0.99420371
|
|
2 0.00000000 0.00000000 0.00000000 -1.43341779 -0.61442170
|
|
3 0.00000000 0.00000000 0.00000000 -5.04543336 3.48569924
|
|
4 0.00000000 0.00000000 0.00000000 -1.09788529 -0.16269577
|
|
5 0.52201760 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.15858031 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 -0.47262353 0.13883806
|
|
8 -1.97396534 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.59965800 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.82673190 -0.65263739
|
|
11 0.26061123 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.07916938 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -4.68433339 0.66219676
|
|
14 0.00000000 0.09903920 -0.00002306 -0.03341942 -0.01526151
|
|
15 0.00000000 -0.00002662 -0.11436061 0.00000000 0.00000000
|
|
16 -0.09723470 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.09903920 0.00002306 -0.03341942 -0.01526151
|
|
18 -0.02953829 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -0.06210153 -0.18248124
|
|
20 0.00000000 -0.79905110 0.00018601 -0.00785367 -1.49513236
|
|
21 0.00000000 0.00021479 0.92266474 0.00000000 0.00000000
|
|
22 0.66533943 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.79905110 -0.00018601 -0.00785367 -1.49513236
|
|
24 0.20211911 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -2.83257065 -0.09558013
|
|
26 0.78163500 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.10618987 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.00050925 0.00000012 -0.29780687 0.09148958
|
|
29 0.34955780 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000014 0.00058803 0.00000000 0.00000000
|
|
31 0.29604232 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.23744778 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00050925 -0.00000012 -0.29780687 0.09148958
|
|
34 0.08993276 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -1.18072761 0.22800332
|
|
36 0.00000000 0.00000000 0.00000000 -0.25675846 -0.99420322
|
|
37 0.00000000 0.00000000 0.00000000 1.43341785 -0.61442174
|
|
38 0.00000000 0.00000000 0.00000000 5.04543370 3.48569454
|
|
39 0.00000000 0.00000000 0.00000000 1.09788528 -0.16269542
|
|
40 0.52201819 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.15858049 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.47262383 -0.13883818
|
|
43 -1.97396761 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.59965869 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.82673298 0.65263794
|
|
46 0.26061169 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.07916952 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -4.68433357 -0.66219528
|
|
49 0.00000000 -0.09903922 0.00002306 0.03341941 -0.01526148
|
|
50 0.00000000 0.00002662 0.11436064 0.00000000 0.00000000
|
|
51 0.09723471 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.09903922 -0.00002306 0.03341941 -0.01526148
|
|
53 0.02953829 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.06210152 -0.18248118
|
|
55 0.00000000 0.79905121 -0.00018601 0.00785355 -1.49513154
|
|
56 0.00000000 -0.00021479 -0.92266486 0.00000000 0.00000000
|
|
57 -0.66533941 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.79905121 0.00018601 0.00785355 -1.49513154
|
|
59 -0.20211910 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 2.83257051 -0.09558010
|
|
61 0.78163587 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.10618999 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.00050925 0.00000012 -0.29780706 -0.09148965
|
|
64 0.34955819 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000014 0.00058804 0.00000000 0.00000000
|
|
66 0.29604272 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.23744804 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00050925 -0.00000012 -0.29780706 -0.09148965
|
|
69 0.08993288 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -1.18072805 -0.22800346
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 -0.94700197 -0.84880043 -0.39724273
|
|
2 0.00000000 0.00000000 0.06331573 1.13522926 0.91486012
|
|
3 0.00000000 0.00000000 8.31449825 2.15098552 -0.42097880
|
|
4 0.00000000 0.00000000 -0.70161270 -0.10722553 0.25252720
|
|
5 -0.63473255 0.69728012 0.00000000 0.00000000 0.00000000
|
|
6 0.69728012 0.63473255 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.27470476 0.03246951 3.30721634
|
|
8 2.47882963 -2.72309749 0.00000000 0.00000000 0.00000000
|
|
9 -2.72309749 -2.47882963 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 1.05782293 0.18847313 -10.23265237
|
|
11 0.33635806 -0.36950332 0.00000000 0.00000000 0.00000000
|
|
12 -0.36950332 -0.33635806 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 2.31762143 -0.57984888 0.94836988
|
|
14 0.00000000 0.00000000 -0.03782572 -0.11423990 -0.02982273
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.09369674 0.10292977 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.03782572 -0.11423990 -0.02982273
|
|
18 0.10292977 0.09369674 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.13672989 0.08331616 0.01842896
|
|
20 0.00000000 0.00000000 -1.58613885 -0.38285564 0.23696406
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 1.23594617 -1.35773829 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -1.58613885 -0.38285564 0.23696406
|
|
24 -1.35773829 -1.23594617 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.37702137 -1.76389727 -0.45797390
|
|
26 -0.92128489 1.01206978 0.00000000 0.00000000 0.00000000
|
|
27 0.45261137 0.41201113 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.17179868 0.01397642 2.21731800
|
|
29 -0.41201113 0.45261137 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.30584441 0.33598281 0.00000000 0.00000000 0.00000000
|
|
32 1.01206978 0.92128489 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.17179868 0.01397642 2.21731800
|
|
34 0.33598281 0.30584441 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -0.40330290 0.02624569 4.85947395
|
|
36 0.00000000 0.00000000 0.94700169 -0.84880127 -0.39724290
|
|
37 0.00000000 0.00000000 -0.06331448 1.13522937 0.91485938
|
|
38 0.00000000 0.00000000 -8.31449780 2.15099288 -0.42097964
|
|
39 0.00000000 0.00000000 0.70161264 -0.10722623 0.25252711
|
|
40 0.63473258 -0.69728015 0.00000000 0.00000000 0.00000000
|
|
41 -0.69728015 -0.63473258 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.27470462 -0.03246915 -3.30721644
|
|
43 -2.47882971 2.72309757 0.00000000 0.00000000 0.00000000
|
|
44 2.72309757 2.47882971 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 1.05782212 -0.18847451 10.23265355
|
|
46 -0.33635805 0.36950331 0.00000000 0.00000000 0.00000000
|
|
47 0.36950331 0.33635805 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 2.31762234 0.57984701 -0.94836900
|
|
49 0.00000000 0.00000000 0.03782561 -0.11423993 -0.02982274
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.09369675 0.10292978 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.03782561 -0.11423993 -0.02982274
|
|
53 0.10292978 0.09369675 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.13673005 0.08331602 0.01842895
|
|
55 0.00000000 0.00000000 1.58613920 -0.38285710 0.23696404
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 1.23594621 -1.35773833 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 1.58613920 -0.38285710 0.23696404
|
|
59 -1.35773833 -1.23594621 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.37701973 -1.76389774 -0.45797491
|
|
61 0.92128493 -1.01206983 0.00000000 0.00000000 0.00000000
|
|
62 -0.45261139 -0.41201115 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.17179859 -0.01397620 -2.21731805
|
|
64 0.41201115 -0.45261139 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.30584443 -0.33598283 0.00000000 0.00000000 0.00000000
|
|
67 -1.01206983 -0.92128493 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -0.17179859 -0.01397620 -2.21731805
|
|
69 -0.33598283 -0.30584443 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -0.40330267 -0.02624511 -4.85947392
|
|
31 32 33 34 35
|
|
1 0.00000000 0.00000000 -0.72092473 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -3.58578974 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 -2.83422828 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 -0.40341409 0.00000000 0.00000000
|
|
5 0.78800277 2.67505765 0.00000000 0.56620162 3.31128787
|
|
6 -2.67505765 0.78800277 0.00000000 -3.31128787 0.56620162
|
|
7 0.00000000 0.00000000 1.12566028 0.00000000 0.00000000
|
|
8 -2.43393808 -8.26256573 0.00000000 -1.80629782 -10.56367879
|
|
9 8.26256573 -2.43393808 0.00000000 10.56367879 -1.80629782
|
|
10 0.00000000 0.00000000 -7.61646427 0.00000000 0.00000000
|
|
11 0.22776093 0.77318716 0.00000000 0.21072188 1.23235396
|
|
12 -0.77318716 0.22776093 0.00000000 -1.23235396 0.21072188
|
|
13 0.00000000 0.00000000 -3.35882549 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 -0.04246226 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00868435 0.02948104 0.00000000 -0.00177833 -0.01040014
|
|
17 0.00000000 0.00000000 -0.04246226 0.00000000 0.00000000
|
|
18 -0.02948104 0.00868435 0.00000000 0.01040014 -0.00177833
|
|
19 0.00000000 0.00000000 -0.00361532 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.30030843 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00085425 0.00289995 0.00000000 -0.03274575 -0.19150528
|
|
23 0.00000000 0.00000000 -0.30030843 0.00000000 0.00000000
|
|
24 -0.00289995 0.00085425 0.00000000 0.19150528 -0.03274575
|
|
25 0.00000000 0.00000000 -4.72507499 0.00000000 0.00000000
|
|
26 1.17780060 3.99831654 0.00000000 0.83788965 4.90018701
|
|
27 -1.78810151 0.52672844 0.00000000 -2.19143025 0.37471564
|
|
28 0.00000000 0.00000000 0.60528663 0.00000000 0.00000000
|
|
29 0.52672844 1.78810151 0.00000000 0.37471564 2.19143025
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.53952319 1.83153624 0.00000000 0.37827930 2.21227143
|
|
32 -3.99831654 1.17780060 0.00000000 -4.90018701 0.83788965
|
|
33 0.00000000 0.00000000 0.60528663 0.00000000 0.00000000
|
|
34 -1.83153624 0.53952319 0.00000000 -2.21227143 0.37827930
|
|
35 0.00000000 0.00000000 0.81460204 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.72092458 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 3.58578993 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 2.83422825 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.40341416 0.00000000 0.00000000
|
|
40 0.78800241 2.67505643 0.00000000 -0.56620178 -3.31128883
|
|
41 -2.67505643 0.78800241 0.00000000 3.31128883 -0.56620178
|
|
42 0.00000000 0.00000000 1.12565959 0.00000000 0.00000000
|
|
43 -2.43393693 -8.26256182 0.00000000 1.80629833 10.56368178
|
|
44 8.26256182 -2.43393693 0.00000000 -10.56368178 1.80629833
|
|
45 0.00000000 0.00000000 -7.61646213 0.00000000 0.00000000
|
|
46 0.22776079 0.77318669 0.00000000 -0.21072193 -1.23235423
|
|
47 -0.77318669 0.22776079 0.00000000 1.23235423 -0.21072193
|
|
48 0.00000000 0.00000000 -3.35882569 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.04246225 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00868435 -0.02948104 0.00000000 -0.00177833 -0.01040012
|
|
52 0.00000000 0.00000000 0.04246225 0.00000000 0.00000000
|
|
53 0.02948104 -0.00868435 0.00000000 0.01040012 -0.00177833
|
|
54 0.00000000 0.00000000 0.00361534 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.30030847 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00085428 -0.00290003 0.00000000 -0.03274575 -0.19150529
|
|
58 0.00000000 0.00000000 0.30030847 0.00000000 0.00000000
|
|
59 0.00290003 -0.00085428 0.00000000 0.19150529 -0.03274575
|
|
60 0.00000000 0.00000000 4.72507490 0.00000000 0.00000000
|
|
61 1.17780008 3.99831475 0.00000000 -0.83788990 -4.90018848
|
|
62 -1.78810072 0.52672821 0.00000000 2.19143091 -0.37471575
|
|
63 0.00000000 0.00000000 0.60528616 0.00000000 0.00000000
|
|
64 0.52672821 1.78810072 0.00000000 -0.37471575 -2.19143091
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.53952295 1.83153543 0.00000000 -0.37827942 -2.21227211
|
|
67 -3.99831475 1.17780008 0.00000000 4.90018848 -0.83788990
|
|
68 0.00000000 0.00000000 0.60528616 0.00000000 0.00000000
|
|
69 -1.83153543 0.53952295 0.00000000 2.21227211 -0.37827942
|
|
70 0.00000000 0.00000000 0.81460101 0.00000000 0.00000000
|
|
36 37 38 39 40
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -1.44630035
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 3.66254363
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.06633377
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.07764600
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -5.99095125
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 21.95742042
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.85299802
|
|
14 -0.04973478 0.00025680 0.00000000 0.00000000 -0.03625317
|
|
15 0.00029653 0.05742878 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.04973478 -0.00025680 0.00000000 0.00000000 -0.03625317
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.26611303
|
|
20 0.10286082 -0.00053111 0.00000000 0.00000000 0.63184669
|
|
21 -0.00061328 -0.11877345 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.10286082 0.00053111 0.00000000 0.00000000 0.63184669
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 3.17320612
|
|
26 0.00000000 0.00000000 -0.41853643 0.33689523 0.00000000
|
|
27 0.00000000 0.00000000 -0.45199238 -0.56152554 0.00000000
|
|
28 -0.53744690 0.00277506 0.00000000 0.00000000 -3.45363811
|
|
29 0.00000000 0.00000000 0.56152554 -0.45199238 0.00000000
|
|
30 0.00320436 0.62059023 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.33689523 0.41853643 0.00000000
|
|
33 0.53744690 -0.00277506 0.00000000 0.00000000 -3.45363811
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -9.17045076
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 1.44630023
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -3.66254354
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06633386
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.07764597
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -5.99095134
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 21.95742069
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.85299802
|
|
49 -0.04973478 0.00025680 0.00000000 0.00000000 0.03625317
|
|
50 0.00029653 0.05742878 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.04973478 -0.00025680 0.00000000 0.00000000 0.03625317
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.26611305
|
|
55 0.10286084 -0.00053111 0.00000000 0.00000000 -0.63184669
|
|
56 -0.00061328 -0.11877346 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.10286084 0.00053111 0.00000000 0.00000000 -0.63184669
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -3.17320620
|
|
61 0.00000000 0.00000000 -0.41853637 0.33689519 0.00000000
|
|
62 0.00000000 0.00000000 -0.45199232 -0.56152546 0.00000000
|
|
63 0.53744688 -0.00277506 0.00000000 0.00000000 -3.45363818
|
|
64 0.00000000 0.00000000 0.56152546 -0.45199232 0.00000000
|
|
65 -0.00320436 -0.62059020 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.33689519 0.41853637 0.00000000
|
|
68 -0.53744688 0.00277506 0.00000000 0.00000000 -3.45363818
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -9.17045089
|
|
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 -0.22093067 0.42113179 0.00000000
|
|
6 0.00000000 0.00000000 0.42113179 0.22093067 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.63143700 -1.20362738 0.00000000
|
|
9 0.00000000 0.00000000 -1.20362738 -0.63143700 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.02571084 0.04900928 0.00000000
|
|
12 0.00000000 0.00000000 0.04900928 0.02571084 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.04422510
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006005
|
|
16 0.00000000 0.00000000 0.13681333 -0.26078971 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.04422510
|
|
18 0.00000000 0.00000000 -0.26078971 -0.13681333 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.29079601
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00039482
|
|
22 0.00000000 0.00000000 -0.06873759 0.13102564 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.29079601
|
|
24 0.00000000 0.00000000 0.13102564 0.06873759 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 -0.56412966 0.14958125 -0.50262400 0.95808766 0.00000000
|
|
27 0.20068431 0.75685936 0.42846983 0.22478028 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.79426679
|
|
29 0.75685936 -0.20068431 -0.22478028 0.42846983 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00107840
|
|
31 0.00000000 0.00000000 0.13031340 -0.24839972 0.00000000
|
|
32 -0.14958125 -0.56412966 0.95808766 0.50262400 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.79426679
|
|
34 0.00000000 0.00000000 -0.24839972 -0.13031340 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -0.22093067 0.42113180 0.00000000
|
|
41 0.00000000 0.00000000 0.42113180 0.22093067 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.63143701 -1.20362740 0.00000000
|
|
44 0.00000000 0.00000000 -1.20362740 -0.63143701 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.02571084 0.04900928 0.00000000
|
|
47 0.00000000 0.00000000 0.04900928 0.02571084 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.04422508
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00006005
|
|
51 0.00000000 0.00000000 -0.13681333 0.26078970 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.04422508
|
|
53 0.00000000 0.00000000 0.26078970 0.13681333 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.29079600
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039482
|
|
57 0.00000000 0.00000000 0.06873759 -0.13102566 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.29079600
|
|
59 0.00000000 0.00000000 -0.13102566 -0.06873759 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.56412972 -0.14958127 -0.50262400 0.95808767 0.00000000
|
|
62 -0.20068433 -0.75685945 0.42846983 0.22478029 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.79426680
|
|
64 -0.75685945 0.20068433 -0.22478029 0.42846983 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00107840
|
|
66 0.00000000 0.00000000 0.13031339 -0.24839969 0.00000000
|
|
67 0.14958127 0.56412972 0.95808767 0.50262400 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.79426680
|
|
69 0.00000000 0.00000000 -0.24839969 -0.13031339 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 1.55187195 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 -0.18100025 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 -0.73204981 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.41522772 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.64073614 -0.59845049 0.00000000
|
|
6 0.00000000 0.00000000 -0.59845049 0.64073614 0.00000000
|
|
7 0.00000000 1.31164206 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 2.41828716 2.25869127 0.00000000
|
|
9 0.00000000 0.00000000 2.25869127 -2.41828716 0.00000000
|
|
10 0.00000000 -4.85493791 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.33175307 0.30985888 0.00000000
|
|
12 0.00000000 0.00000000 0.30985888 -0.33175307 0.00000000
|
|
13 0.00000000 0.61186936 0.00000000 0.00000000 0.00000000
|
|
14 0.00005200 0.24141484 0.00000000 0.00000000 -0.00039905
|
|
15 0.05106675 0.00000000 0.00000000 0.00000000 0.85718888
|
|
16 0.00000000 0.00000000 -0.40280171 -0.37621864 0.00000000
|
|
17 -0.00005200 0.24141484 0.00000000 0.00000000 0.00039905
|
|
18 0.00000000 0.00000000 -0.37621864 0.40280171 0.00000000
|
|
19 0.00000000 -0.78064399 0.00000000 0.00000000 0.00000000
|
|
20 -0.00034193 -0.25385661 0.00000000 0.00000000 0.00017250
|
|
21 -0.33578231 0.00000000 0.00000000 0.00000000 -0.37055087
|
|
22 0.00000000 0.00000000 1.31863222 1.23160852 0.00000000
|
|
23 0.00034193 -0.25385661 0.00000000 0.00000000 -0.00017250
|
|
24 0.00000000 0.00000000 1.23160852 -1.31863222 0.00000000
|
|
25 0.00000000 0.20102750 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -1.20609507 -1.12649831 0.00000000
|
|
27 0.00000000 0.00000000 -0.50378536 0.53938211 0.00000000
|
|
28 -0.00093392 1.26796795 0.00000000 0.00000000 0.00002280
|
|
29 0.00000000 0.00000000 -0.53938211 -0.50378536 0.00000000
|
|
30 -0.91714028 0.00000000 0.00000000 0.00000000 -0.04898117
|
|
31 0.00000000 0.00000000 0.48936489 0.45706905 0.00000000
|
|
32 0.00000000 0.00000000 -1.12649831 1.20609507 0.00000000
|
|
33 0.00093392 1.26796795 0.00000000 0.00000000 -0.00002280
|
|
34 0.00000000 0.00000000 0.45706905 -0.48936489 0.00000000
|
|
35 0.00000000 2.11365848 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 1.55187197 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 -0.18100040 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 -0.73204988 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 -0.41522773 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.64073613 0.59845047 0.00000000
|
|
41 0.00000000 0.00000000 0.59845047 -0.64073613 0.00000000
|
|
42 0.00000000 -1.31164226 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -2.41828711 -2.25869122 0.00000000
|
|
44 0.00000000 0.00000000 -2.25869122 2.41828711 0.00000000
|
|
45 0.00000000 4.85493859 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.33175307 -0.30985888 0.00000000
|
|
47 0.00000000 0.00000000 -0.30985888 0.33175307 0.00000000
|
|
48 0.00000000 -0.61186932 0.00000000 0.00000000 0.00000000
|
|
49 -0.00005200 0.24141483 0.00000000 0.00000000 -0.00039905
|
|
50 -0.05106673 0.00000000 0.00000000 0.00000000 0.85718848
|
|
51 0.00000000 0.00000000 -0.40280159 -0.37621852 0.00000000
|
|
52 0.00005200 0.24141483 0.00000000 0.00000000 0.00039905
|
|
53 0.00000000 0.00000000 -0.37621852 0.40280159 0.00000000
|
|
54 0.00000000 -0.78064396 0.00000000 0.00000000 0.00000000
|
|
55 0.00034193 -0.25385662 0.00000000 0.00000000 0.00017250
|
|
56 0.33578229 0.00000000 0.00000000 0.00000000 -0.37055064
|
|
57 0.00000000 0.00000000 1.31863215 1.23160846 0.00000000
|
|
58 -0.00034193 -0.25385662 0.00000000 0.00000000 -0.00017250
|
|
59 0.00000000 0.00000000 1.23160846 -1.31863215 0.00000000
|
|
60 0.00000000 0.20102733 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 1.20609500 1.12649824 0.00000000
|
|
62 0.00000000 0.00000000 0.50378533 -0.53938208 0.00000000
|
|
63 -0.00093392 -1.26796806 0.00000000 0.00000000 -0.00002280
|
|
64 0.00000000 0.00000000 0.53938208 0.50378533 0.00000000
|
|
65 -0.91714030 0.00000000 0.00000000 0.00000000 0.04898119
|
|
66 0.00000000 0.00000000 -0.48936485 -0.45706901 0.00000000
|
|
67 0.00000000 0.00000000 1.12649824 -1.20609500 0.00000000
|
|
68 0.00093392 -1.26796806 0.00000000 0.00000000 0.00002280
|
|
69 0.00000000 0.00000000 -0.45706901 0.48936485 0.00000000
|
|
70 0.00000000 -2.11365871 0.00000000 0.00000000 0.00000000
|
|
51 52 53 54 55
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.13407730 0.03746896
|
|
6 0.00000000 0.00000000 0.00000000 -0.03746896 -0.13407730
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.55318310 -0.15459140
|
|
9 0.00000000 0.00000000 0.00000000 0.15459140 0.55318310
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.01327555 0.00370996
|
|
12 0.00000000 0.00000000 0.00000000 -0.00370996 -0.01327555
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.74234734 -0.00071047 -0.76322276 0.00000000 0.00000000
|
|
15 -0.00046078 0.88129373 -0.00082038 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.81535113 0.22785634
|
|
17 0.74234734 0.00071047 0.76322276 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.22785634 -0.81535113
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.32090647 0.00040981 0.44024155 0.00000000 0.00000000
|
|
21 0.00019919 -0.50834715 0.00047321 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.43799096 -0.12240005
|
|
23 -0.32090647 -0.00040981 -0.44024155 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.12240005 0.43799096
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.63085193 0.17629657
|
|
27 0.00000000 0.00000000 0.00000000 -0.07884222 -0.28212556
|
|
28 0.04241894 -0.00000350 -0.00375775 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.28212556 0.07884222
|
|
30 0.00002633 0.00433908 -0.00000404 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.23867202 -0.06669879
|
|
32 0.00000000 0.00000000 0.00000000 -0.17629657 -0.63085193
|
|
33 -0.04241894 0.00000350 0.00375775 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.06669879 0.23867202
|
|
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 -0.13407745 0.03746901
|
|
41 0.00000000 0.00000000 0.00000000 -0.03746901 -0.13407745
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.55318367 -0.15459156
|
|
44 0.00000000 0.00000000 0.00000000 0.15459156 0.55318367
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.01327547 0.00370993
|
|
47 0.00000000 0.00000000 0.00000000 -0.00370993 -0.01327547
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.74234700 0.00071047 0.76322310 0.00000000 0.00000000
|
|
50 -0.00046078 -0.88129412 0.00082038 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.81535122 -0.22785636
|
|
52 0.74234700 -0.00071047 -0.76322310 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.22785636 0.81535122
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.32090627 -0.00040981 -0.44024169 0.00000000 0.00000000
|
|
56 0.00019919 0.50834732 -0.00047321 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.43799130 0.12240014
|
|
58 -0.32090627 0.00040981 0.44024169 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.12240014 -0.43799130
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.63085222 0.17629665
|
|
62 0.00000000 0.00000000 0.00000000 -0.07884226 -0.28212569
|
|
63 -0.04241895 -0.00000350 -0.00375774 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.28212569 0.07884226
|
|
65 -0.00002633 0.00433906 -0.00000404 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.23867218 -0.06669883
|
|
67 0.00000000 0.00000000 0.00000000 -0.17629665 -0.63085222
|
|
68 0.04241895 0.00000350 0.00375774 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.06669883 0.23867218
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 1.58830637 0.17662937 8.25590181 0.00000000 0.00000000
|
|
2 1.04114236 -6.47294736 -1.64484934 0.00000000 0.00000000
|
|
3 -1.36837743 -3.78259065 -7.52878592 0.00000000 0.00000000
|
|
4 -0.39645492 -0.36639584 -1.89842324 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.31448255 -1.27249135
|
|
6 0.00000000 0.00000000 0.00000000 1.27249135 -0.31448255
|
|
7 2.14823358 5.59181023 0.45950488 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 1.71273943 6.93026091
|
|
9 0.00000000 0.00000000 0.00000000 -6.93026091 1.71273943
|
|
10 -7.34231133 -21.98184820 -2.31103661 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.12671801 -0.51273932
|
|
12 0.00000000 0.00000000 0.00000000 0.51273932 -0.12671801
|
|
13 -0.00064881 -3.18167567 -0.72012173 0.00000000 0.00000000
|
|
14 -0.30437963 -0.15209128 -0.59422948 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.10148870 0.41065395
|
|
17 -0.30437963 -0.15209128 -0.59422948 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.41065395 0.10148870
|
|
19 0.69097374 0.17005797 0.29976356 0.00000000 0.00000000
|
|
20 0.54494733 -0.35357623 0.84672927 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.10182473 0.41201362
|
|
23 0.54494733 -0.35357623 0.84672927 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -0.41201362 0.10182473
|
|
25 -1.48649843 -7.17987170 0.36338767 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.92881200 -3.75825384
|
|
27 0.00000000 0.00000000 0.00000000 1.68074221 -0.41537736
|
|
28 2.27171086 3.26812629 0.62673447 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.41537736 -1.68074221
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -0.22801545 -0.92261935
|
|
32 0.00000000 0.00000000 0.00000000 3.75825384 -0.92881200
|
|
33 2.27171086 3.26812629 0.62673447 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.92261935 -0.22801545
|
|
35 2.88734678 5.20721122 1.45389757 0.00000000 0.00000000
|
|
36 1.58830554 -0.17662932 -8.25589615 0.00000000 0.00000000
|
|
37 1.04114325 6.47294727 1.64484770 0.00000000 0.00000000
|
|
38 -1.36837633 3.78259067 7.52878224 0.00000000 0.00000000
|
|
39 -0.39645471 0.36639582 1.89842171 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.31448244 1.27249091
|
|
41 0.00000000 0.00000000 0.00000000 -1.27249091 0.31448244
|
|
42 -2.14823281 5.59181040 0.45950549 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -1.71273870 -6.93025795
|
|
44 0.00000000 0.00000000 0.00000000 6.93025795 -1.71273870
|
|
45 7.34230824 -21.98184890 -2.31103882 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.12671796 0.51273912
|
|
47 0.00000000 0.00000000 0.00000000 -0.51273912 0.12671796
|
|
48 0.00064847 -3.18167565 -0.72012166 0.00000000 0.00000000
|
|
49 -0.30437956 0.15209130 0.59422924 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.10148870 0.41065391
|
|
52 -0.30437956 0.15209130 0.59422924 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.41065391 0.10148870
|
|
54 0.69097368 -0.17005804 -0.29976382 0.00000000 0.00000000
|
|
55 0.54494729 0.35357619 -0.84672894 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.10182474 0.41201364
|
|
58 0.54494729 0.35357619 -0.84672894 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.41201364 0.10182474
|
|
60 -1.48649770 7.17987180 -0.36338694 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.92881159 3.75825216
|
|
62 0.00000000 0.00000000 0.00000000 -1.68074146 0.41537717
|
|
63 -2.27171035 3.26812648 0.62673513 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.41537717 1.68074146
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.22801526 0.92261860
|
|
67 0.00000000 0.00000000 0.00000000 -3.75825216 0.92881159
|
|
68 -2.27171035 3.26812648 0.62673513 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.92261860 0.22801526
|
|
70 -2.88734581 5.20721155 1.45389848 0.00000000 0.00000000
|
|
61 62 63 64 65
|
|
1 -9.90212592 0.00000000 0.00000000 -1.26680739 0.00000000
|
|
2 2.56859994 0.00000000 0.00000000 -6.68753098 0.00000000
|
|
3 6.41964530 0.00000000 0.00000000 -0.25556145 0.00000000
|
|
4 2.68500394 0.00000000 0.00000000 0.37449607 0.00000000
|
|
5 0.00000000 0.23958110 0.84070348 0.00000000 0.20242360
|
|
6 0.00000000 -0.84070348 0.23958110 0.00000000 -0.25702831
|
|
7 0.67836336 0.00000000 0.00000000 7.59282522 0.00000000
|
|
8 0.00000000 -1.66153505 -5.83041935 0.00000000 -1.75021154
|
|
9 0.00000000 5.83041935 -1.66153505 0.00000000 2.22233926
|
|
10 -2.72074954 0.00000000 0.00000000 -32.53165095 0.00000000
|
|
11 0.00000000 0.11291323 0.39621882 0.00000000 0.25163101
|
|
12 0.00000000 -0.39621882 0.11291323 0.00000000 -0.31950965
|
|
13 0.14432064 0.00000000 0.00000000 -0.91554538 0.00000000
|
|
14 0.47249832 0.00000000 0.00000000 0.22874533 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.02827638 -0.09922338 0.00000000 0.39564406
|
|
17 0.47249832 0.00000000 0.00000000 0.22874533 0.00000000
|
|
18 0.00000000 0.09922338 -0.02827638 0.00000000 -0.50237089
|
|
19 0.32954540 0.00000000 0.00000000 0.34093489 0.00000000
|
|
20 -0.63395234 0.00000000 0.00000000 -0.69805582 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.01603494 0.05626750 0.00000000 0.32214927
|
|
23 -0.63395234 0.00000000 0.00000000 -0.69805582 0.00000000
|
|
24 0.00000000 -0.05626750 0.01603494 0.00000000 -0.40905054
|
|
25 -0.91416314 0.00000000 0.00000000 -6.76483826 0.00000000
|
|
26 0.00000000 0.94376474 3.31172323 0.00000000 0.95187508
|
|
27 0.00000000 -1.48104765 0.42206442 0.00000000 -0.54052374
|
|
28 0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
|
|
29 0.00000000 0.42206442 1.48104765 0.00000000 0.42569148
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.41809758 1.46712777 0.00000000 1.11908529
|
|
32 0.00000000 -3.31172323 0.94376474 0.00000000 -1.20864782
|
|
33 0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
|
|
34 0.00000000 -1.46712777 0.41809758 0.00000000 -1.42096376
|
|
35 1.20327050 0.00000000 0.00000000 11.13210272 0.00000000
|
|
36 -9.90213057 0.00000000 0.00000000 1.26680840 0.00000000
|
|
37 2.56860165 0.00000000 0.00000000 6.68753066 0.00000000
|
|
38 6.41964965 0.00000000 0.00000000 0.25556080 0.00000000
|
|
39 2.68500500 0.00000000 0.00000000 -0.37449635 0.00000000
|
|
40 0.00000000 0.23958126 0.84070402 0.00000000 -0.20242365
|
|
41 0.00000000 -0.84070402 0.23958126 0.00000000 0.25702837
|
|
42 -0.67836220 0.00000000 0.00000000 7.59282534 0.00000000
|
|
43 0.00000000 -1.66153589 -5.83042230 0.00000000 1.75021192
|
|
44 0.00000000 5.83042230 -1.66153589 0.00000000 -2.22233975
|
|
45 2.72074450 0.00000000 0.00000000 -32.53165127 0.00000000
|
|
46 0.00000000 0.11291328 0.39621902 0.00000000 -0.25163103
|
|
47 0.00000000 -0.39621902 0.11291328 0.00000000 0.31950968
|
|
48 -0.14432115 0.00000000 0.00000000 -0.91554539 0.00000000
|
|
49 0.47249864 0.00000000 0.00000000 -0.22874537 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.02827645 0.09922366 0.00000000 0.39564407
|
|
52 0.47249864 0.00000000 0.00000000 -0.22874537 0.00000000
|
|
53 0.00000000 -0.09922366 0.02827645 0.00000000 -0.50237090
|
|
54 0.32954516 0.00000000 0.00000000 -0.34093495 0.00000000
|
|
55 -0.63395274 0.00000000 0.00000000 0.69805587 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.01603487 -0.05626726 0.00000000 0.32214927
|
|
58 -0.63395274 0.00000000 0.00000000 0.69805587 0.00000000
|
|
59 0.00000000 0.05626726 -0.01603487 0.00000000 -0.40905054
|
|
60 -0.91416257 0.00000000 0.00000000 6.76483843 0.00000000
|
|
61 0.00000000 0.94376520 3.31172484 0.00000000 -0.95187530
|
|
62 0.00000000 -1.48104837 0.42206463 0.00000000 0.54052386
|
|
63 -0.78519690 0.00000000 0.00000000 5.84617081 0.00000000
|
|
64 0.00000000 0.42206463 1.48104837 0.00000000 -0.42569157
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.41809765 1.46712801 0.00000000 -1.11908538
|
|
67 0.00000000 -3.31172484 0.94376520 0.00000000 1.20864810
|
|
68 -0.78519690 0.00000000 0.00000000 5.84617081 0.00000000
|
|
69 0.00000000 -1.46712801 0.41809765 0.00000000 1.42096388
|
|
70 -1.20326838 0.00000000 0.00000000 11.13210281 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 2.01212993 0.87764233 54.47972197 -60.55452033
|
|
2 0.00000000 -1.19162127 2.30590797 -26.60230715 28.96319440
|
|
3 0.00000000 -1.50575796 0.72387701 -31.68583785 38.81642486
|
|
4 0.00000000 -0.48635130 0.15405681 -15.47425216 16.81444700
|
|
5 0.25702831 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.20242360 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.44602930 -1.96695942 0.22173493 1.44288124
|
|
8 -2.22233926 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -1.75021154 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -2.34223712 10.02901550 -0.35438457 -4.30512742
|
|
11 0.31950965 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.25163101 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.48997936 1.83908273 0.05369492 1.95834438
|
|
14 0.00000000 0.00646950 0.28850978 3.51905209 -3.84722241
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.50237089 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00646950 0.28850978 3.51905209 -3.84722241
|
|
18 0.39564406 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.37505762 2.01788346 3.61217085 -3.11091617
|
|
20 0.00000000 0.03583016 0.57646259 3.21022088 -3.87280043
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.40905054 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.03583016 0.57646259 3.21022088 -3.87280043
|
|
24 0.32214927 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 1.06748659 4.47620376 3.22188320 -3.02907923
|
|
26 1.20864782 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.42569148 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.31447469 -1.42565985 0.07833803 0.89222004
|
|
29 0.54052374 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.42096376 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.95187508 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.31447469 -1.42565985 0.07833803 0.89222004
|
|
34 1.11908529 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 2.17028354 -0.67026970 0.06028421 2.94101328
|
|
36 0.00000000 2.01213010 -0.87764220 54.47972150 60.55452077
|
|
37 0.00000000 -1.19162135 -2.30590799 -26.60230692 -28.96319461
|
|
38 0.00000000 -1.50575805 -0.72387709 -31.68583755 -38.81642511
|
|
39 0.00000000 -0.48635133 -0.15405685 -15.47425203 -16.81444712
|
|
40 -0.25702837 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.20242365 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.44602922 -1.96695942 -0.22173495 1.44288124
|
|
43 2.22233975 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 1.75021192 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.34223762 10.02901548 0.35438461 -4.30512741
|
|
46 -0.31950968 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.25163103 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.48997940 1.83908272 -0.05369494 1.95834438
|
|
49 0.00000000 0.00646950 -0.28850979 3.51905206 3.84722244
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.50237090 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00646950 -0.28850979 3.51905206 3.84722244
|
|
53 0.39564407 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.37505762 -2.01788347 3.61217082 3.11091620
|
|
55 0.00000000 0.03583016 -0.57646258 3.21022085 3.87280045
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.40905054 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.03583016 -0.57646258 3.21022085 3.87280045
|
|
59 0.32214927 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 1.06748658 -4.47620375 3.22188317 3.02907926
|
|
61 -1.20864810 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.42569157 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.31447480 -1.42565984 -0.07833804 0.89222004
|
|
64 -0.54052386 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.42096388 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.95187530 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.31447480 -1.42565984 -0.07833804 0.89222004
|
|
69 -1.11908538 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -2.17028379 -0.67026969 -0.06028424 2.94101328
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.72579961 -0.47780982 -0.09048283 0.20810937 0.00000000
|
|
2 0.03032927 -0.10137018 -0.19579567 -0.41720218 0.00000000
|
|
3 0.08803581 0.56071007 1.68179004 1.89210737 0.00000000
|
|
4 0.08114979 -1.82615408 -1.12197646 -2.72346537 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.46180936
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.10358855
|
|
7 -0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.65423073
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.37106083
|
|
10 -0.00243978 0.06300111 -0.00141591 0.24792603 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.83846930
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.18807722
|
|
13 -0.02347440 -0.08899126 0.00686441 -0.58084200 0.00000000
|
|
14 -0.00112622 -0.00503302 -0.01537625 -0.01217938 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00405969
|
|
17 -0.00112622 -0.00503302 -0.01537625 -0.01217938 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091063
|
|
19 -0.00220970 -0.00970779 -0.01647669 -0.02848649 0.00000000
|
|
20 0.00040694 -0.06752819 -0.20279376 -0.21798748 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00422378
|
|
23 0.00040694 -0.06752819 -0.20279376 -0.21798748 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00094744
|
|
25 -0.00419215 -0.12066546 -0.17879691 -0.40614330 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.67072085
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.06728308
|
|
28 -0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.29995548
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.30265071
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044953
|
|
33 -0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.06788764
|
|
35 -0.00382196 -0.05005856 0.00564538 -0.19720791 0.00000000
|
|
36 -0.72580115 0.47780890 -0.09048279 -0.20810922 0.00000000
|
|
37 0.03032917 0.10137014 -0.19579599 0.41720170 0.00000000
|
|
38 0.08803548 -0.56070854 1.68179207 -1.89210496 0.00000000
|
|
39 0.08114955 1.82615300 -1.12198081 2.72346423 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.46180957
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.10358860
|
|
42 0.00515641 -0.02013855 -0.00653538 -0.10099895 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.65423144
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.37106099
|
|
45 0.00243979 0.06300090 0.00141568 0.24792644 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.83846998
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.18807737
|
|
48 0.02347439 -0.08899103 -0.00686400 -0.58084238 0.00000000
|
|
49 -0.00112622 0.00503301 -0.01537626 0.01217936 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00405968
|
|
52 -0.00112622 0.00503301 -0.01537626 0.01217936 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00091063
|
|
54 -0.00220970 0.00970778 -0.01647672 0.02848647 0.00000000
|
|
55 0.00040694 0.06752804 -0.20279398 0.21798714 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00422377
|
|
58 0.00040694 0.06752804 -0.20279398 0.21798714 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094743
|
|
60 -0.00419215 0.12066531 -0.17879730 0.40614302 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.67072114
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.06728311
|
|
63 0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.29995561
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.30265085
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044960
|
|
68 0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.06788767
|
|
70 0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.20065829 0.00000000 0.00000000 -0.26714170
|
|
2 0.00000000 0.08686542 0.00000000 0.00000000 -0.31300919
|
|
3 0.00000000 -1.15536545 0.00000000 0.00000000 -7.82286980
|
|
4 0.00000000 0.41433435 0.00000000 0.00000000 -0.99033325
|
|
5 -0.10358855 0.00000000 -0.62968988 -0.17870082 0.00000000
|
|
6 -0.46180936 0.00000000 -0.17870082 0.62968988 0.00000000
|
|
7 0.00000000 0.64722536 0.00000000 0.00000000 -0.34869203
|
|
8 0.37106083 0.00000000 2.31694836 0.65753093 0.00000000
|
|
9 1.65423073 0.00000000 0.65753093 -2.31694836 0.00000000
|
|
10 0.00000000 -2.33843878 0.00000000 0.00000000 0.94954937
|
|
11 -0.18807722 0.00000000 -1.65212362 -0.46885912 0.00000000
|
|
12 -0.83846930 0.00000000 -0.46885912 1.65212362 0.00000000
|
|
13 0.00000000 1.38578053 0.00000000 0.00000000 -5.61068464
|
|
14 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957617
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00091063 0.00000000 0.00763021 0.00216539 0.00000000
|
|
17 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957617
|
|
18 -0.00405969 0.00000000 0.00216539 -0.00763021 0.00000000
|
|
19 0.00000000 -0.01360096 0.00000000 0.00000000 -0.01506465
|
|
20 0.00000000 0.04237176 0.00000000 0.00000000 0.15599673
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00094744 0.00000000 -0.04298887 -0.01219989 0.00000000
|
|
23 0.00000000 0.04237176 0.00000000 0.00000000 0.15599673
|
|
24 0.00422378 0.00000000 -0.01219989 0.04298887 0.00000000
|
|
25 0.00000000 0.10296595 0.00000000 0.00000000 -0.87396002
|
|
26 -0.15044953 0.00000000 -0.91003856 -0.25826147 0.00000000
|
|
27 -0.29995548 0.00000000 -0.11549804 0.40698162 0.00000000
|
|
28 0.00000000 0.42456532 0.00000000 0.00000000 -0.21088746
|
|
29 -0.06728308 0.00000000 -0.40698162 -0.11549804 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.06788764 0.00000000 -0.41786857 -0.11858767 0.00000000
|
|
32 -0.67072085 0.00000000 -0.25826147 0.91003856 0.00000000
|
|
33 0.00000000 0.42456532 0.00000000 0.00000000 -0.21088746
|
|
34 -0.30265071 0.00000000 -0.11858767 0.41786857 0.00000000
|
|
35 0.00000000 0.93824536 0.00000000 0.00000000 -0.68761490
|
|
36 0.00000000 0.20065848 0.00000000 0.00000000 0.26714354
|
|
37 0.00000000 0.08686534 0.00000000 0.00000000 0.31301019
|
|
38 0.00000000 -1.15536393 0.00000000 0.00000000 7.82286543
|
|
39 0.00000000 0.41433408 0.00000000 0.00000000 0.99033359
|
|
40 -0.10358860 0.00000000 0.62968957 0.17870073 0.00000000
|
|
41 -0.46180957 0.00000000 0.17870073 -0.62968957 0.00000000
|
|
42 0.00000000 -0.64722537 0.00000000 0.00000000 -0.34869167
|
|
43 0.37106099 0.00000000 -2.31694718 -0.65753059 0.00000000
|
|
44 1.65423144 0.00000000 -0.65753059 2.31694718 0.00000000
|
|
45 0.00000000 2.33843878 0.00000000 0.00000000 0.94954802
|
|
46 -0.18807737 0.00000000 1.65212315 0.46885899 0.00000000
|
|
47 -0.83846998 0.00000000 0.46885899 -1.65212315 0.00000000
|
|
48 0.00000000 -1.38578115 0.00000000 0.00000000 -5.61068399
|
|
49 0.00000000 0.00861419 0.00000000 0.00000000 0.00957621
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00091063 0.00000000 0.00763021 0.00216539 0.00000000
|
|
52 0.00000000 0.00861419 0.00000000 0.00000000 0.00957621
|
|
53 0.00405968 0.00000000 0.00216539 -0.00763021 0.00000000
|
|
54 0.00000000 -0.01360096 0.00000000 0.00000000 0.01506471
|
|
55 0.00000000 0.04237169 0.00000000 0.00000000 -0.15599598
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00094743 0.00000000 -0.04298885 -0.01219988 0.00000000
|
|
58 0.00000000 0.04237169 0.00000000 0.00000000 -0.15599598
|
|
59 -0.00422377 0.00000000 -0.01219988 0.04298885 0.00000000
|
|
60 0.00000000 0.10296592 0.00000000 0.00000000 0.87396061
|
|
61 -0.15044960 0.00000000 0.91003809 0.25826134 0.00000000
|
|
62 -0.29995561 0.00000000 0.11549798 -0.40698141 0.00000000
|
|
63 0.00000000 -0.42456533 0.00000000 0.00000000 -0.21088722
|
|
64 -0.06728311 0.00000000 0.40698141 0.11549798 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.06788767 0.00000000 0.41786836 0.11858761 0.00000000
|
|
67 -0.67072114 0.00000000 0.25826134 -0.91003809 0.00000000
|
|
68 0.00000000 -0.42456533 0.00000000 0.00000000 -0.21088722
|
|
69 -0.30265085 0.00000000 0.11858761 -0.41786836 0.00000000
|
|
70 0.00000000 -0.93824538 0.00000000 0.00000000 -0.68761437
|
|
11 12 13 14 15
|
|
1 1.91668481 1.92128059 0.00000000 0.00000000 0.43616201
|
|
2 0.93141668 1.44519807 0.00000000 0.00000000 0.27080795
|
|
3 -4.31266142 -8.48372577 0.00000000 0.00000000 -1.31910246
|
|
4 0.27862929 1.18735952 0.00000000 0.00000000 0.18843047
|
|
5 0.00000000 0.00000000 0.56356250 -1.32668523 0.00000000
|
|
6 0.00000000 0.00000000 -1.32668523 -0.56356250 0.00000000
|
|
7 -0.24519608 0.08931534 0.00000000 0.00000000 1.51459111
|
|
8 0.00000000 0.00000000 -2.12550679 5.00366588 0.00000000
|
|
9 0.00000000 0.00000000 5.00366588 2.12550679 0.00000000
|
|
10 0.90930478 -0.21909728 0.00000000 0.00000000 -5.79257703
|
|
11 0.00000000 0.00000000 0.38448816 -0.90512545 0.00000000
|
|
12 0.00000000 0.00000000 -0.90512545 -0.38448816 0.00000000
|
|
13 -0.38061891 -1.60285147 0.00000000 0.00000000 1.40042651
|
|
14 0.03833702 0.02482922 0.00000000 0.00000000 0.02029796
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00601734 -0.01416546 0.00000000
|
|
17 0.03833702 0.02482922 0.00000000 0.00000000 0.02029796
|
|
18 0.00000000 0.00000000 -0.01416546 -0.00601734 0.00000000
|
|
19 0.05534863 0.06792522 0.00000000 0.00000000 -0.04694954
|
|
20 0.72642469 0.82124004 0.00000000 0.00000000 0.09323923
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.02761930 0.06501874 0.00000000
|
|
23 0.72642469 0.82124004 0.00000000 0.00000000 0.09323923
|
|
24 0.00000000 0.00000000 0.06501874 0.02761930 0.00000000
|
|
25 0.63016849 0.86191258 0.00000000 0.00000000 0.36875186
|
|
26 0.00000000 0.00000000 0.83336817 -1.96183608 0.00000000
|
|
27 0.00000000 0.00000000 -0.87735977 -0.37269358 0.00000000
|
|
28 -0.16278133 0.06106738 0.00000000 0.00000000 1.01072032
|
|
29 0.00000000 0.00000000 0.37269358 -0.87735977 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.37618055 -0.88556847 0.00000000
|
|
32 0.00000000 0.00000000 -1.96183608 -0.83336817 0.00000000
|
|
33 -0.16278133 0.06106738 0.00000000 0.00000000 1.01072032
|
|
34 0.00000000 0.00000000 -0.88556847 -0.37618055 0.00000000
|
|
35 -0.36044179 0.20986346 0.00000000 0.00000000 2.25019177
|
|
36 1.91668654 -1.92127837 0.00000000 0.00000000 0.43616167
|
|
37 0.93141795 -1.44519710 0.00000000 0.00000000 0.27080795
|
|
38 -4.31267906 8.48372117 0.00000000 0.00000000 -1.31910077
|
|
39 0.27862995 -1.18735938 0.00000000 0.00000000 0.18843062
|
|
40 0.00000000 0.00000000 0.56356273 -1.32668576 0.00000000
|
|
41 0.00000000 0.00000000 -1.32668576 -0.56356273 0.00000000
|
|
42 0.24519634 0.08931574 0.00000000 0.00000000 -1.51459118
|
|
43 0.00000000 0.00000000 -2.12550767 5.00366797 0.00000000
|
|
44 0.00000000 0.00000000 5.00366797 2.12550767 0.00000000
|
|
45 -0.90930553 -0.21909882 0.00000000 0.00000000 5.79257727
|
|
46 0.00000000 0.00000000 0.38448843 -0.90512608 0.00000000
|
|
47 0.00000000 0.00000000 -0.90512608 -0.38448843 0.00000000
|
|
48 0.38062645 -1.60285090 0.00000000 0.00000000 -1.40042742
|
|
49 0.03833703 -0.02482917 0.00000000 0.00000000 0.02029796
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00601734 0.01416545 0.00000000
|
|
52 0.03833703 -0.02482917 0.00000000 0.00000000 0.02029796
|
|
53 0.00000000 0.00000000 0.01416545 0.00601734 0.00000000
|
|
54 0.05534868 -0.06792515 0.00000000 0.00000000 -0.04694954
|
|
55 0.72642571 -0.82123918 0.00000000 0.00000000 0.09323912
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.02761928 -0.06501868 0.00000000
|
|
58 0.72642571 -0.82123918 0.00000000 0.00000000 0.09323912
|
|
59 0.00000000 0.00000000 -0.06501868 -0.02761928 0.00000000
|
|
60 0.63016846 -0.86191187 0.00000000 0.00000000 0.36875210
|
|
61 0.00000000 0.00000000 0.83336851 -1.96183686 0.00000000
|
|
62 0.00000000 0.00000000 -0.87736012 -0.37269373 0.00000000
|
|
63 0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037
|
|
64 0.00000000 0.00000000 0.37269373 -0.87736012 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.37618071 -0.88556883 0.00000000
|
|
67 0.00000000 0.00000000 -1.96183686 -0.83336851 0.00000000
|
|
68 0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037
|
|
69 0.00000000 0.00000000 -0.88556883 -0.37618071 0.00000000
|
|
70 0.36044228 0.20986406 0.00000000 0.00000000 -2.25019192
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.41074240 1.61317824 -0.24634585
|
|
6 0.00000000 0.00000000 -1.61317824 0.41074240 0.48678998
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -1.56883619 -6.16155634 0.93153598
|
|
9 0.00000000 0.00000000 6.16155634 -1.56883619 -1.84075511
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.41516225 1.63053710 -0.12298538
|
|
12 0.00000000 0.00000000 -1.63053710 0.41516225 0.24302440
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.08433435 0.00018043 0.00000000 0.00000000 0.00000000
|
|
15 -0.00020834 -0.09738092 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00630443 -0.02476044 0.04588608
|
|
17 0.08433435 -0.00018043 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.02476044 -0.00630443 -0.09067286
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.57830585 -0.00123728 0.00000000 0.00000000 0.00000000
|
|
21 0.00142868 0.66777007 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.07179018 0.28195375 -0.31398063
|
|
23 -0.57830585 0.00123728 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 -0.28195375 0.07179018 0.62043922
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.60009796 2.35686646 -0.36886215
|
|
27 0.00000000 0.00000000 -1.05402272 0.26837197 0.32596838
|
|
28 -0.01213156 0.00002596 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.26837197 1.05402272 -0.16496017
|
|
30 -0.00002997 -0.01400832 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.28015768 1.10031075 -0.13970566
|
|
32 0.00000000 0.00000000 -2.35686646 0.60009796 0.72888746
|
|
33 0.01213156 -0.00002596 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -1.10031075 0.28015768 0.27606438
|
|
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 -0.41074229 -1.61317785 -0.24634557
|
|
41 0.00000000 0.00000000 1.61317785 -0.41074229 0.48678943
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 1.56883583 6.16155493 0.93153490
|
|
44 0.00000000 0.00000000 -6.16155493 1.56883583 -1.84075300
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -0.41516220 -1.63053688 -0.12298517
|
|
47 0.00000000 0.00000000 1.63053688 -0.41516220 0.24302397
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.08433437 0.00018043 0.00000000 0.00000000 0.00000000
|
|
50 -0.00020834 -0.09738094 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00630444 -0.02476048 -0.04588607
|
|
52 0.08433437 -0.00018043 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.02476048 -0.00630444 0.09067285
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.57830599 -0.00123728 0.00000000 0.00000000 0.00000000
|
|
56 0.00142868 0.66777024 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.07179024 0.28195400 0.31398064
|
|
58 -0.57830599 0.00123728 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -0.28195400 0.07179024 -0.62043924
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -0.60009781 -2.35686588 -0.36886174
|
|
62 0.00000000 0.00000000 1.05402246 -0.26837190 0.32596802
|
|
63 0.01213156 -0.00002596 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -0.26837190 -1.05402246 -0.16495998
|
|
65 0.00002997 0.01400832 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.28015761 -1.10031048 -0.13970547
|
|
67 0.00000000 0.00000000 2.35686588 -0.60009781 0.72888665
|
|
68 -0.01213156 0.00002596 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 1.10031048 -0.28015761 0.27606401
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 22 23 24 25
|
|
1 0.00000000 0.00000000 0.00000000 0.25675846 -0.99420322
|
|
2 0.00000000 0.00000000 0.00000000 -1.43341785 -0.61442174
|
|
3 0.00000000 0.00000000 0.00000000 -5.04543370 3.48569454
|
|
4 0.00000000 0.00000000 0.00000000 -1.09788528 -0.16269542
|
|
5 0.48678998 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.24634585 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 -0.47262383 0.13883818
|
|
8 -1.84075511 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.93153598 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.82673298 -0.65263794
|
|
11 0.24302440 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.12298538 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -4.68433357 0.66219528
|
|
14 0.00000000 0.09903922 0.00000643 -0.03341941 -0.01526148
|
|
15 0.00000000 0.00000742 -0.11436064 0.00000000 0.00000000
|
|
16 -0.09067286 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.09903922 -0.00000643 -0.03341941 -0.01526148
|
|
18 -0.04588608 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -0.06210152 -0.18248118
|
|
20 0.00000000 -0.79905123 -0.00005187 -0.00785355 -1.49513154
|
|
21 0.00000000 -0.00005990 0.92266488 0.00000000 0.00000000
|
|
22 0.62043922 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.79905123 0.00005187 -0.00785355 -1.49513154
|
|
24 0.31398063 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -2.83257051 -0.09558010
|
|
26 0.72888746 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.16496017 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.00050925 -0.00000003 -0.29780706 0.09148965
|
|
29 0.32596838 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 -0.00000004 0.00058804 0.00000000 0.00000000
|
|
31 0.27606438 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.36886215 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00050925 0.00000003 -0.29780706 0.09148965
|
|
34 0.13970566 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -1.18072805 0.22800346
|
|
36 0.00000000 0.00000000 0.00000000 -0.25675833 -0.99420371
|
|
37 0.00000000 0.00000000 0.00000000 1.43341779 -0.61442170
|
|
38 0.00000000 0.00000000 0.00000000 5.04543336 3.48569924
|
|
39 0.00000000 0.00000000 0.00000000 1.09788529 -0.16269577
|
|
40 0.48678943 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.24634557 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.47262353 -0.13883806
|
|
43 -1.84075300 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.93153490 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.82673190 0.65263739
|
|
46 0.24302397 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.12298517 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -4.68433339 -0.66219676
|
|
49 0.00000000 -0.09903920 -0.00000643 0.03341942 -0.01526151
|
|
50 0.00000000 -0.00000742 0.11436062 0.00000000 0.00000000
|
|
51 0.09067285 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.09903920 0.00000643 0.03341942 -0.01526151
|
|
53 0.04588607 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.06210153 -0.18248124
|
|
55 0.00000000 0.79905112 0.00005187 0.00785367 -1.49513236
|
|
56 0.00000000 0.00005990 -0.92266476 0.00000000 0.00000000
|
|
57 -0.62043924 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.79905112 -0.00005187 0.00785367 -1.49513236
|
|
59 -0.31398064 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 2.83257065 -0.09558013
|
|
61 0.72888665 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.16495998 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.00050925 -0.00000003 -0.29780687 -0.09148958
|
|
64 0.32596802 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 -0.00000004 0.00058803 0.00000000 0.00000000
|
|
66 0.27606401 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.36886174 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00050925 0.00000003 -0.29780687 -0.09148958
|
|
69 0.13970547 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 -1.18072761 -0.22800332
|
|
26 27 28 29 30
|
|
1 0.00000000 0.00000000 0.94700169 0.84880127 0.39724290
|
|
2 0.00000000 0.00000000 -0.06331448 -1.13522937 -0.91485938
|
|
3 0.00000000 0.00000000 -8.31449780 -2.15099288 0.42097964
|
|
4 0.00000000 0.00000000 0.70161264 0.10722623 -0.25252711
|
|
5 0.85107417 0.40590368 0.00000000 0.00000000 0.00000000
|
|
6 -0.40590368 0.85107417 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.27470462 -0.03246915 -3.30721644
|
|
8 -3.32371146 -1.58518114 0.00000000 0.00000000 0.00000000
|
|
9 1.58518114 -3.32371146 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -1.05782212 -0.18847451 10.23265355
|
|
11 -0.45100198 -0.21509684 0.00000000 0.00000000 0.00000000
|
|
12 0.21509684 -0.45100198 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -2.31762234 0.57984701 -0.94836900
|
|
14 0.00000000 0.00000000 0.03782561 0.11423993 0.02982274
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.12563225 0.05991792 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.03782561 0.11423993 0.02982274
|
|
18 -0.05991792 0.12563225 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.13673005 -0.08331602 -0.01842895
|
|
20 0.00000000 0.00000000 1.58613920 0.38285710 -0.23696404
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -1.65720483 -0.79037241 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 1.58613920 0.38285710 -0.23696404
|
|
24 0.79037241 -1.65720483 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.37701973 1.76389774 0.45797491
|
|
26 1.23529473 0.58915039 0.00000000 0.00000000 0.00000000
|
|
27 -0.26347607 0.55244060 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.17179859 -0.01397620 -2.21731805
|
|
29 0.55244060 0.26347607 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.41008813 0.19558375 0.00000000 0.00000000 0.00000000
|
|
32 -0.58915039 1.23529473 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.17179859 -0.01397620 -2.21731805
|
|
34 -0.19558375 0.41008813 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.40330267 -0.02624511 -4.85947392
|
|
36 0.00000000 0.00000000 -0.94700197 0.84880043 0.39724273
|
|
37 0.00000000 0.00000000 0.06331573 -1.13522926 -0.91486012
|
|
38 0.00000000 0.00000000 8.31449825 -2.15098552 0.42097880
|
|
39 0.00000000 0.00000000 -0.70161270 0.10722553 -0.25252720
|
|
40 -0.85107414 -0.40590367 0.00000000 0.00000000 0.00000000
|
|
41 0.40590367 -0.85107414 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.27470476 0.03246951 3.30721634
|
|
43 3.32371136 1.58518109 0.00000000 0.00000000 0.00000000
|
|
44 -1.58518109 3.32371136 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -1.05782293 0.18847313 -10.23265237
|
|
46 0.45100199 0.21509684 0.00000000 0.00000000 0.00000000
|
|
47 -0.21509684 0.45100199 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -2.31762143 -0.57984888 0.94836988
|
|
49 0.00000000 0.00000000 -0.03782572 0.11423990 0.02982273
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.12563224 0.05991791 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.03782572 0.11423990 0.02982273
|
|
53 -0.05991791 0.12563224 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.13672989 -0.08331616 -0.01842896
|
|
55 0.00000000 0.00000000 -1.58613885 0.38285564 -0.23696406
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -1.65720478 -0.79037239 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -1.58613885 0.38285564 -0.23696406
|
|
59 0.79037239 -1.65720478 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.37702137 1.76389727 0.45797390
|
|
61 -1.23529468 -0.58915037 0.00000000 0.00000000 0.00000000
|
|
62 0.26347605 -0.55244058 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.17179868 0.01397642 2.21731800
|
|
64 -0.55244058 -0.26347605 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.41008811 -0.19558374 0.00000000 0.00000000 0.00000000
|
|
67 0.58915037 -1.23529468 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.17179868 0.01397642 2.21731800
|
|
69 0.19558374 -0.41008811 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.40330290 0.02624569 4.85947395
|
|
31 32 33 34 35
|
|
1 0.00000000 0.00000000 0.72092458 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 3.58578993 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 2.83422825 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.40341416 0.00000000 0.00000000
|
|
5 0.74583794 2.68711750 0.00000000 -0.52382500 3.31825640
|
|
6 -2.68711750 0.74583794 0.00000000 3.31825640 0.52382500
|
|
7 0.00000000 0.00000000 -1.12565959 0.00000000 0.00000000
|
|
8 -2.30370172 -8.29981537 0.00000000 1.67110781 -10.58590975
|
|
9 8.29981537 -2.30370172 0.00000000 -10.58590975 -1.67110781
|
|
10 0.00000000 0.00000000 7.61646213 0.00000000 0.00000000
|
|
11 0.21557376 0.77667277 0.00000000 -0.19495066 1.23494734
|
|
12 -0.77667277 0.21557376 0.00000000 1.23494734 0.19495066
|
|
13 0.00000000 0.00000000 3.35882569 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.04246225 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00821967 0.02961396 0.00000000 0.00164523 -0.01042200
|
|
17 0.00000000 0.00000000 0.04246225 0.00000000 0.00000000
|
|
18 -0.02961396 0.00821967 0.00000000 -0.01042200 -0.00164523
|
|
19 0.00000000 0.00000000 0.00361534 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.30030847 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00080856 0.00291311 0.00000000 0.03029493 -0.19190825
|
|
23 0.00000000 0.00000000 0.30030847 0.00000000 0.00000000
|
|
24 -0.00291311 0.00080856 0.00000000 -0.19190825 -0.03029493
|
|
25 0.00000000 0.00000000 4.72507490 0.00000000 0.00000000
|
|
26 1.11477829 4.01634202 0.00000000 -0.77517890 4.91049939
|
|
27 -1.79616276 0.49854401 0.00000000 2.19604209 0.34667054
|
|
28 0.00000000 0.00000000 -0.60528616 0.00000000 0.00000000
|
|
29 0.49854401 1.79616276 0.00000000 -0.34667054 2.19604209
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.51065413 1.83979330 0.00000000 -0.34996749 2.21692714
|
|
32 -4.01634202 1.11477829 0.00000000 4.91049939 0.77517890
|
|
33 0.00000000 0.00000000 -0.60528616 0.00000000 0.00000000
|
|
34 -1.83979330 0.51065413 0.00000000 2.21692714 0.34996749
|
|
35 0.00000000 0.00000000 -0.81460101 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 -0.72092473 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 -3.58578974 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -2.83422828 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 -0.40341409 0.00000000 0.00000000
|
|
40 0.74583828 2.68711873 0.00000000 0.52382485 -3.31825544
|
|
41 -2.68711873 0.74583828 0.00000000 -3.31825544 -0.52382485
|
|
42 0.00000000 0.00000000 -1.12566028 0.00000000 0.00000000
|
|
43 -2.30370281 -8.29981930 0.00000000 -1.67110734 10.58590675
|
|
44 8.29981930 -2.30370281 0.00000000 10.58590675 1.67110734
|
|
45 0.00000000 0.00000000 7.61646427 0.00000000 0.00000000
|
|
46 0.21557389 0.77667325 0.00000000 0.19495062 -1.23494707
|
|
47 -0.77667325 0.21557389 0.00000000 -1.23494707 -0.19495062
|
|
48 0.00000000 0.00000000 3.35882549 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 -0.04246226 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00821967 -0.02961396 0.00000000 0.00164524 -0.01042202
|
|
52 0.00000000 0.00000000 -0.04246226 0.00000000 0.00000000
|
|
53 0.02961396 -0.00821967 0.00000000 -0.01042202 -0.00164524
|
|
54 0.00000000 0.00000000 -0.00361532 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 -0.30030843 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00080854 -0.00291303 0.00000000 0.03029493 -0.19190825
|
|
58 0.00000000 0.00000000 -0.30030843 0.00000000 0.00000000
|
|
59 0.00291303 -0.00080854 0.00000000 -0.19190825 -0.03029493
|
|
60 0.00000000 0.00000000 -4.72507499 0.00000000 0.00000000
|
|
61 1.11477879 4.01634381 0.00000000 0.77517867 -4.91049792
|
|
62 -1.79616356 0.49854423 0.00000000 -2.19604143 -0.34667044
|
|
63 0.00000000 0.00000000 -0.60528663 0.00000000 0.00000000
|
|
64 0.49854423 1.79616356 0.00000000 0.34667044 -2.19604143
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.51065435 1.83979411 0.00000000 0.34996738 -2.21692646
|
|
67 -4.01634381 1.11477879 0.00000000 -4.91049792 -0.77517867
|
|
68 0.00000000 0.00000000 -0.60528663 0.00000000 0.00000000
|
|
69 -1.83979411 0.51065435 0.00000000 -2.21692646 -0.34996738
|
|
70 0.00000000 0.00000000 -0.81460204 0.00000000 0.00000000
|
|
36 37 38 39 40
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 1.44630023
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -3.66254354
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.06633386
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07764597
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 5.99095134
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -21.95742069
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.85299802
|
|
14 0.04973475 -0.00026327 0.00000000 0.00000000 0.03625317
|
|
15 -0.00030399 -0.05742874 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.04973475 0.00026327 0.00000000 0.00000000 0.03625317
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.26611305
|
|
20 -0.10286077 0.00054448 0.00000000 0.00000000 -0.63184669
|
|
21 0.00062871 0.11877338 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.10286077 -0.00054448 0.00000000 0.00000000 -0.63184669
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -3.17320620
|
|
26 0.00000000 0.00000000 -0.50282076 0.18932074 0.00000000
|
|
27 0.00000000 0.00000000 -0.25400043 -0.67460484 0.00000000
|
|
28 0.53744651 -0.00284492 0.00000000 0.00000000 3.45363818
|
|
29 0.00000000 0.00000000 0.67460484 -0.25400043 0.00000000
|
|
30 -0.00328503 -0.62058978 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.18932074 0.50282076 0.00000000
|
|
33 -0.53744651 0.00284492 0.00000000 0.00000000 3.45363818
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 9.17045089
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -1.44630035
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 3.66254363
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06633377
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.07764600
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 5.99095125
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -21.95742042
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.85299802
|
|
49 0.04973475 -0.00026327 0.00000000 0.00000000 -0.03625317
|
|
50 -0.00030399 -0.05742874 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.04973475 0.00026327 0.00000000 0.00000000 -0.03625317
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.26611303
|
|
55 -0.10286075 0.00054448 0.00000000 0.00000000 0.63184669
|
|
56 0.00062871 0.11877337 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.10286075 -0.00054448 0.00000000 0.00000000 0.63184669
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 3.17320612
|
|
61 0.00000000 0.00000000 -0.50282083 0.18932076 0.00000000
|
|
62 0.00000000 0.00000000 -0.25400046 -0.67460493 0.00000000
|
|
63 -0.53744654 0.00284492 0.00000000 0.00000000 3.45363811
|
|
64 0.00000000 0.00000000 0.67460493 -0.25400046 0.00000000
|
|
65 0.00328503 0.62058981 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.18932076 0.50282083 0.00000000
|
|
68 0.53744654 -0.00284492 0.00000000 0.00000000 3.45363811
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 9.17045076
|
|
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 0.20233036 -0.43037749 0.00000000
|
|
6 0.00000000 0.00000000 -0.43037749 -0.20233036 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -0.57827589 1.23005228 0.00000000
|
|
9 0.00000000 0.00000000 1.23005228 0.57827589 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.02354623 -0.05008525 0.00000000
|
|
12 0.00000000 0.00000000 -0.05008525 -0.02354623 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.04422510
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00003710
|
|
16 0.00000000 0.00000000 -0.12529492 0.26651517 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.04422510
|
|
18 0.00000000 0.00000000 0.26651517 0.12529492 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.29079612
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00024392
|
|
22 0.00000000 0.00000000 0.06295053 -0.13390224 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.29079612
|
|
24 0.00000000 0.00000000 -0.13390224 -0.06295053 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.31424462 0.49179998 0.46030773 -0.97912188 0.00000000
|
|
27 -0.65981891 0.42160339 -0.43787662 -0.20585588 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.79426714
|
|
29 -0.42160339 -0.65981891 0.20585588 -0.43787662 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00066622
|
|
31 0.00000000 0.00000000 -0.11934221 0.25385315 0.00000000
|
|
32 0.49179998 -0.31424462 -0.97912188 -0.46030773 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.79426714
|
|
34 0.00000000 0.00000000 0.25385315 0.11934221 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.20233036 -0.43037748 0.00000000
|
|
41 0.00000000 0.00000000 -0.43037748 -0.20233036 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -0.57827588 1.23005226 0.00000000
|
|
44 0.00000000 0.00000000 1.23005226 0.57827588 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.02354623 -0.05008525 0.00000000
|
|
47 0.00000000 0.00000000 -0.05008525 -0.02354623 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.04422512
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003710
|
|
51 0.00000000 0.00000000 0.12529492 -0.26651518 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.04422512
|
|
53 0.00000000 0.00000000 -0.26651518 -0.12529492 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.29079613
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00024392
|
|
57 0.00000000 0.00000000 -0.06295052 0.13390223 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.29079613
|
|
59 0.00000000 0.00000000 0.13390223 0.06295052 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 -0.31424458 -0.49179993 0.46030773 -0.97912187 0.00000000
|
|
62 0.65981884 -0.42160335 -0.43787661 -0.20585587 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.79426712
|
|
64 0.42160335 0.65981884 0.20585587 -0.43787661 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00066622
|
|
66 0.00000000 0.00000000 -0.11934222 0.25385318 0.00000000
|
|
67 -0.49179993 0.31424458 -0.97912187 -0.46030773 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.79426712
|
|
69 0.00000000 0.00000000 0.25385318 0.11934222 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 47 48 49 50
|
|
1 0.00000000 -1.55187197 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.18100040 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.73204988 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.41522773 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.35129321 0.80329250 0.00000000
|
|
6 0.00000000 0.00000000 0.80329250 -0.35129321 0.00000000
|
|
7 0.00000000 -1.31164226 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -1.32586226 -3.03181264 0.00000000
|
|
9 0.00000000 0.00000000 -3.03181264 1.32586226 0.00000000
|
|
10 0.00000000 4.85493859 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.18188861 -0.41591966 0.00000000
|
|
12 0.00000000 0.00000000 -0.41591966 0.18188861 0.00000000
|
|
13 0.00000000 -0.61186932 0.00000000 0.00000000 0.00000000
|
|
14 -0.00003213 -0.24141483 0.00000000 0.00000000 0.00157898
|
|
15 -0.05106675 0.00000000 0.00000000 0.00000000 0.85718666
|
|
16 0.00000000 0.00000000 0.22084202 0.50499336 0.00000000
|
|
17 0.00003213 -0.24141483 0.00000000 0.00000000 -0.00157898
|
|
18 0.00000000 0.00000000 0.50499336 -0.22084202 0.00000000
|
|
19 0.00000000 0.78064396 0.00000000 0.00000000 0.00000000
|
|
20 0.00021124 0.25385662 0.00000000 0.00000000 -0.00068257
|
|
21 0.33578244 0.00000000 0.00000000 0.00000000 -0.37054986
|
|
22 0.00000000 0.00000000 -0.72295990 -1.65317245 0.00000000
|
|
23 -0.00021124 0.25385662 0.00000000 0.00000000 0.00068257
|
|
24 0.00000000 0.00000000 -1.65317245 0.72295990 0.00000000
|
|
25 0.00000000 -0.20102733 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.66125971 1.51208433 0.00000000
|
|
27 0.00000000 0.00000000 0.67622467 -0.29572433 0.00000000
|
|
28 0.00057696 -1.26796806 0.00000000 0.00000000 -0.00009023
|
|
29 0.00000000 0.00000000 0.29572433 0.67622467 0.00000000
|
|
30 0.91714070 0.00000000 0.00000000 0.00000000 -0.04898108
|
|
31 0.00000000 0.00000000 -0.26830163 -0.61351794 0.00000000
|
|
32 0.00000000 0.00000000 1.51208433 -0.66125971 0.00000000
|
|
33 -0.00057696 -1.26796806 0.00000000 0.00000000 0.00009023
|
|
34 0.00000000 0.00000000 -0.61351794 0.26830163 0.00000000
|
|
35 0.00000000 -2.11365871 0.00000000 0.00000000 0.00000000
|
|
36 0.00000000 -1.55187195 0.00000000 0.00000000 0.00000000
|
|
37 0.00000000 0.18100025 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.73204981 0.00000000 0.00000000 0.00000000
|
|
39 0.00000000 0.41522772 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -0.35129322 -0.80329252 0.00000000
|
|
41 0.00000000 0.00000000 -0.80329252 0.35129322 0.00000000
|
|
42 0.00000000 1.31164206 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 1.32586229 3.03181270 0.00000000
|
|
44 0.00000000 0.00000000 3.03181270 -1.32586229 0.00000000
|
|
45 0.00000000 -4.85493791 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.18188861 0.41591966 0.00000000
|
|
47 0.00000000 0.00000000 0.41591966 -0.18188861 0.00000000
|
|
48 0.00000000 0.61186936 0.00000000 0.00000000 0.00000000
|
|
49 0.00003213 -0.24141484 0.00000000 0.00000000 0.00157898
|
|
50 0.05106677 0.00000000 0.00000000 0.00000000 0.85718706
|
|
51 0.00000000 0.00000000 0.22084209 0.50499351 0.00000000
|
|
52 -0.00003213 -0.24141484 0.00000000 0.00000000 -0.00157898
|
|
53 0.00000000 0.00000000 0.50499351 -0.22084209 0.00000000
|
|
54 0.00000000 0.78064399 0.00000000 0.00000000 0.00000000
|
|
55 -0.00021124 0.25385661 0.00000000 0.00000000 -0.00068257
|
|
56 -0.33578245 0.00000000 0.00000000 0.00000000 -0.37055009
|
|
57 0.00000000 0.00000000 -0.72295993 -1.65317253 0.00000000
|
|
58 0.00021124 0.25385661 0.00000000 0.00000000 0.00068257
|
|
59 0.00000000 0.00000000 -1.65317253 0.72295993 0.00000000
|
|
60 0.00000000 -0.20102750 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -0.66125975 -1.51208443 0.00000000
|
|
62 0.00000000 0.00000000 -0.67622471 0.29572435 0.00000000
|
|
63 0.00057696 1.26796795 0.00000000 0.00000000 0.00009023
|
|
64 0.00000000 0.00000000 -0.29572435 -0.67622471 0.00000000
|
|
65 0.91714068 0.00000000 0.00000000 0.00000000 0.04898107
|
|
66 0.00000000 0.00000000 0.26830166 0.61351800 0.00000000
|
|
67 0.00000000 0.00000000 -1.51208443 0.66125975 0.00000000
|
|
68 -0.00057696 1.26796795 0.00000000 0.00000000 -0.00009023
|
|
69 0.00000000 0.00000000 0.61351800 -0.26830166 0.00000000
|
|
70 0.00000000 2.11365848 0.00000000 0.00000000 0.00000000
|
|
51 52 53 54 55
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.13188244 -0.04458373
|
|
6 0.00000000 0.00000000 0.00000000 -0.04458373 0.13188244
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.54412741 0.18394588
|
|
9 0.00000000 0.00000000 0.00000000 0.18394588 -0.54412741
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.01305813 -0.00441439
|
|
12 0.00000000 0.00000000 0.00000000 -0.00441439 0.01305813
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.74234543 0.00082826 -0.76322298 0.00000000 0.00000000
|
|
15 -0.00182325 -0.88129398 -0.00095639 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.80200297 -0.27112242
|
|
17 -0.74234543 -0.00082826 0.76322298 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.27112242 0.80200297
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.32090559 -0.00047776 0.44024162 0.00000000 0.00000000
|
|
21 0.00078816 0.50834724 0.00055167 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.43082087 0.14564185
|
|
23 0.32090559 0.00047776 -0.44024162 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.14564185 -0.43082087
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.62052443 -0.20977240
|
|
27 0.00000000 0.00000000 0.00000000 -0.09381307 0.27750696
|
|
28 -0.04241886 0.00000408 -0.00375774 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.27750696 -0.09381307
|
|
30 0.00010418 -0.00433906 -0.00000471 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.23476483 0.07936381
|
|
32 0.00000000 0.00000000 0.00000000 -0.20977240 0.62052443
|
|
33 0.04241886 -0.00000408 0.00375774 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.07936381 -0.23476483
|
|
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 -0.13188229 -0.04458368
|
|
41 0.00000000 0.00000000 0.00000000 -0.04458368 0.13188229
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.54412685 0.18394569
|
|
44 0.00000000 0.00000000 0.00000000 0.18394569 -0.54412685
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.01305822 -0.00441442
|
|
47 0.00000000 0.00000000 0.00000000 -0.00441442 0.01305822
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.74234577 -0.00082826 0.76322264 0.00000000 0.00000000
|
|
50 -0.00182325 0.88129360 0.00095639 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.80200289 0.27112240
|
|
52 -0.74234577 0.00082826 -0.76322264 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.27112240 -0.80200289
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.32090579 0.00047776 -0.44024148 0.00000000 0.00000000
|
|
56 0.00078817 -0.50834707 -0.00055167 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.43082054 -0.14564174
|
|
58 0.32090579 -0.00047776 0.44024148 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.14564174 0.43082054
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.62052415 -0.20977230
|
|
62 0.00000000 0.00000000 0.00000000 -0.09381303 0.27750683
|
|
63 0.04241885 0.00000408 -0.00375775 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.27750683 -0.09381303
|
|
65 -0.00010418 -0.00433908 -0.00000471 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.23476468 0.07936376
|
|
67 0.00000000 0.00000000 0.00000000 -0.20977230 0.62052415
|
|
68 -0.04241885 -0.00000408 0.00375775 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.07936376 -0.23476468
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 -1.58830554 0.17662932 8.25589615 0.00000000 0.00000000
|
|
2 -1.04114325 -6.47294727 -1.64484770 0.00000000 0.00000000
|
|
3 1.36837633 -3.78259067 -7.52878224 0.00000000 0.00000000
|
|
4 0.39645471 -0.36639582 -1.89842171 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.29277135 -1.27766085
|
|
6 0.00000000 0.00000000 0.00000000 -1.27766085 -0.29277135
|
|
7 -2.14823281 5.59181040 0.45950549 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -1.59449547 6.95841456
|
|
9 0.00000000 0.00000000 0.00000000 6.95841456 1.59449547
|
|
10 7.34230824 -21.98184890 -2.31103882 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.11796966 -0.51482230
|
|
12 0.00000000 0.00000000 0.00000000 -0.51482230 -0.11796966
|
|
13 0.00064847 -3.18167565 -0.72012166 0.00000000 0.00000000
|
|
14 0.30437956 -0.15209130 -0.59422924 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.09448217 0.41232234
|
|
17 0.30437956 -0.15209130 -0.59422924 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.41232234 0.09448217
|
|
19 -0.69097368 0.17005804 0.29976382 0.00000000 0.00000000
|
|
20 -0.54494729 -0.35357619 0.84672894 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.09479501 0.41368759
|
|
23 -0.54494729 -0.35357619 0.84672894 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.41368759 0.09479501
|
|
25 1.48649770 -7.17987180 0.36338694 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.86468875 -3.77352138
|
|
27 0.00000000 0.00000000 0.00000000 -1.68757007 -0.38670056
|
|
28 -2.27171035 3.26812648 0.62673513 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.38670056 -1.68757007
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.21227365 -0.92636706
|
|
32 0.00000000 0.00000000 0.00000000 -3.77352138 -0.86468875
|
|
33 -2.27171035 3.26812648 0.62673513 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.92636706 -0.21227365
|
|
35 -2.88734581 5.20721155 1.45389848 0.00000000 0.00000000
|
|
36 -1.58830637 -0.17662937 -8.25590181 0.00000000 0.00000000
|
|
37 -1.04114236 6.47294736 1.64484934 0.00000000 0.00000000
|
|
38 1.36837743 3.78259065 7.52878592 0.00000000 0.00000000
|
|
39 0.39645492 0.36639584 1.89842324 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -0.29277145 1.27766129
|
|
41 0.00000000 0.00000000 0.00000000 1.27766129 0.29277145
|
|
42 2.14823358 5.59181024 0.45950488 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 1.59449615 -6.95841754
|
|
44 0.00000000 0.00000000 0.00000000 -6.95841754 -1.59449615
|
|
45 -7.34231133 -21.98184820 -2.31103661 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.11796971 0.51482250
|
|
47 0.00000000 0.00000000 0.00000000 0.51482250 0.11796971
|
|
48 -0.00064881 -3.18167567 -0.72012173 0.00000000 0.00000000
|
|
49 0.30437963 0.15209128 0.59422948 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.09448218 0.41232237
|
|
52 0.30437963 0.15209128 0.59422948 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.41232237 0.09448218
|
|
54 -0.69097374 -0.17005797 -0.29976356 0.00000000 0.00000000
|
|
55 -0.54494733 0.35357623 -0.84672927 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.09479501 0.41368757
|
|
58 -0.54494733 0.35357623 -0.84672927 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.41368757 0.09479501
|
|
60 1.48649843 7.17987170 -0.36338767 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.86468913 3.77352307
|
|
62 0.00000000 0.00000000 0.00000000 1.68757082 0.38670074
|
|
63 2.27171086 3.26812629 0.62673447 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.38670074 1.68757082
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.21227383 0.92636781
|
|
67 0.00000000 0.00000000 0.00000000 3.77352307 0.86468913
|
|
68 2.27171086 3.26812629 0.62673447 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.92636781 0.21227383
|
|
70 2.88734678 5.20721122 1.45389757 0.00000000 0.00000000
|
|
61 62 63 64 65
|
|
1 -9.90213057 0.00000000 0.00000000 -1.26680840 0.00000000
|
|
2 2.56860165 0.00000000 0.00000000 -6.68753066 0.00000000
|
|
3 6.41964965 0.00000000 0.00000000 -0.25556080 0.00000000
|
|
4 2.68500500 0.00000000 0.00000000 0.37449635 0.00000000
|
|
5 0.00000000 -0.23331215 0.84246535 0.00000000 0.18910316
|
|
6 0.00000000 0.84246535 0.23331215 0.00000000 -0.26698111
|
|
7 0.67836220 0.00000000 0.00000000 7.59282534 0.00000000
|
|
8 0.00000000 1.61805860 -5.84263742 0.00000000 -1.63503919
|
|
9 0.00000000 -5.84263742 -1.61805860 0.00000000 2.30839394
|
|
10 -2.72074450 0.00000000 0.00000000 -32.53165127 0.00000000
|
|
11 0.00000000 -0.10995869 0.39704912 0.00000000 0.23507245
|
|
12 0.00000000 0.39704912 0.10995869 0.00000000 -0.33188184
|
|
13 0.14432115 0.00000000 0.00000000 -0.91554539 0.00000000
|
|
14 0.47249864 0.00000000 0.00000000 0.22874537 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.02753655 -0.09943154 0.00000000 0.36960870
|
|
17 0.47249864 0.00000000 0.00000000 0.22874537 0.00000000
|
|
18 0.00000000 -0.09943154 -0.02753655 0.00000000 -0.52182387
|
|
19 0.32954516 0.00000000 0.00000000 0.34093495 0.00000000
|
|
20 -0.63395274 0.00000000 0.00000000 -0.69805587 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.01561529 0.05638514 0.00000000 0.30095023
|
|
23 -0.63395274 0.00000000 0.00000000 -0.69805587 0.00000000
|
|
24 0.00000000 0.05638514 0.01561529 0.00000000 -0.42488993
|
|
25 -0.91416257 0.00000000 0.00000000 -6.76483843 0.00000000
|
|
26 0.00000000 -0.91906977 3.31866312 0.00000000 0.88923713
|
|
27 0.00000000 1.48415127 0.41102050 0.00000000 -0.56145421
|
|
28 0.78519690 0.00000000 0.00000000 5.84617081 0.00000000
|
|
29 0.00000000 -0.41102050 1.48415127 0.00000000 0.39767893
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.40715732 1.47020174 0.00000000 1.04544395
|
|
32 0.00000000 3.31866312 0.91906977 0.00000000 -1.25544978
|
|
33 0.78519690 0.00000000 0.00000000 5.84617081 0.00000000
|
|
34 0.00000000 1.47020174 0.40715732 0.00000000 -1.47598693
|
|
35 1.20326838 0.00000000 0.00000000 11.13210281 0.00000000
|
|
36 -9.90212592 0.00000000 0.00000000 1.26680739 0.00000000
|
|
37 2.56859994 0.00000000 0.00000000 6.68753098 0.00000000
|
|
38 6.41964530 0.00000000 0.00000000 0.25556145 0.00000000
|
|
39 2.68500394 0.00000000 0.00000000 -0.37449607 0.00000000
|
|
40 0.00000000 -0.23331200 0.84246481 0.00000000 -0.18910311
|
|
41 0.00000000 0.84246481 0.23331200 0.00000000 0.26698105
|
|
42 -0.67836336 0.00000000 0.00000000 7.59282522 0.00000000
|
|
43 0.00000000 1.61805779 -5.84263447 0.00000000 1.63503883
|
|
44 0.00000000 -5.84263447 -1.61805779 0.00000000 -2.30839343
|
|
45 2.72074954 0.00000000 0.00000000 -32.53165095 0.00000000
|
|
46 0.00000000 -0.10995863 0.39704893 0.00000000 -0.23507243
|
|
47 0.00000000 0.39704893 0.10995863 0.00000000 0.33188181
|
|
48 -0.14432064 0.00000000 0.00000000 -0.91554538 0.00000000
|
|
49 0.47249832 0.00000000 0.00000000 -0.22874533 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.02753647 0.09943126 0.00000000 0.36960870
|
|
52 0.47249832 0.00000000 0.00000000 -0.22874533 0.00000000
|
|
53 0.00000000 0.09943126 0.02753647 0.00000000 -0.52182387
|
|
54 0.32954540 0.00000000 0.00000000 -0.34093489 0.00000000
|
|
55 -0.63395234 0.00000000 0.00000000 0.69805582 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.01561536 -0.05638539 0.00000000 0.30095023
|
|
58 -0.63395234 0.00000000 0.00000000 0.69805582 0.00000000
|
|
59 0.00000000 -0.05638539 -0.01561536 0.00000000 -0.42488993
|
|
60 -0.91416314 0.00000000 0.00000000 6.76483826 0.00000000
|
|
61 0.00000000 -0.91906932 3.31866151 0.00000000 -0.88923692
|
|
62 0.00000000 1.48415055 0.41102030 0.00000000 0.56145408
|
|
63 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
|
|
64 0.00000000 -0.41102030 1.48415055 0.00000000 -0.39767884
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.40715725 1.47020150 0.00000000 -1.04544386
|
|
67 0.00000000 3.31866151 0.91906932 0.00000000 1.25544949
|
|
68 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
|
|
69 0.00000000 1.47020150 0.40715725 0.00000000 1.47598680
|
|
70 -1.20327050 0.00000000 0.00000000 11.13210272 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 2.01213010 0.87764220 54.47972150 -60.55452077
|
|
2 0.00000000 -1.19162135 2.30590799 -26.60230692 28.96319461
|
|
3 0.00000000 -1.50575805 0.72387709 -31.68583755 38.81642511
|
|
4 0.00000000 -0.48635133 0.15405685 -15.47425203 16.81444712
|
|
5 -0.26698111 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.18910316 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.44602922 -1.96695942 0.22173495 1.44288124
|
|
8 2.30839394 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 1.63503919 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -2.34223762 10.02901548 -0.35438461 -4.30512741
|
|
11 -0.33188184 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.23507245 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.48997940 1.83908272 0.05369494 1.95834438
|
|
14 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244
|
|
18 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.37505762 2.01788347 3.61217082 -3.11091620
|
|
20 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045
|
|
24 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 1.06748658 4.47620375 3.22188317 -3.02907926
|
|
26 -1.25544978 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.39767893 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004
|
|
29 -0.56145421 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.47598693 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.88923713 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004
|
|
34 -1.04544395 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 2.17028379 -0.67026969 0.06028424 2.94101328
|
|
36 0.00000000 2.01212993 -0.87764233 54.47972197 60.55452033
|
|
37 0.00000000 -1.19162127 -2.30590797 -26.60230715 -28.96319440
|
|
38 0.00000000 -1.50575796 -0.72387701 -31.68583785 -38.81642486
|
|
39 0.00000000 -0.48635130 -0.15405681 -15.47425216 -16.81444700
|
|
40 0.26698105 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.18910311 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.44602930 -1.96695942 -0.22173493 1.44288124
|
|
43 -2.30839343 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -1.63503883 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.34223712 10.02901550 0.35438457 -4.30512742
|
|
46 0.33188181 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.23507243 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.48997936 1.83908273 -0.05369492 1.95834438
|
|
49 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241
|
|
53 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.37505762 -2.01788346 3.61217085 3.11091617
|
|
55 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043
|
|
59 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 1.06748659 -4.47620376 3.22188320 3.02907923
|
|
61 1.25544949 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.39767884 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004
|
|
64 0.56145408 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.47598680 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.88923692 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004
|
|
69 1.04544386 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -2.17028354 -0.67026970 -0.06028421 2.94101328
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.52640592
|
|
2 0.10969723
|
|
3 0.22434131
|
|
4 0.41049268
|
|
5 0.44498024
|
|
6 0.44498024
|
|
7 0.69782971
|
|
8 0.72550907
|
|
9 0.72550907
|
|
10 1.03265373
|
|
11 1.10171758
|
|
12 1.27440363
|
|
13 1.71012403
|
|
14 1.71012403
|
|
15 1.91022643
|
|
16 1.91908988
|
|
17 1.91908988
|
|
18 2.10910084
|
|
19 2.10910084
|
|
20 2.28901890
|
|
21 2.28901890
|
|
22 2.43532773
|
|
23 2.43532773
|
|
24 2.47107445
|
|
25 2.95325404
|
|
26 3.14126089
|
|
27 3.14126089
|
|
28 3.21668887
|
|
29 3.31812302
|
|
30 4.30282966
|
|
31 4.37486363
|
|
32 4.37486363
|
|
33 4.62123826
|
|
34 4.67464214
|
|
35 4.67464214
|
|
36 5.71491598
|
|
37 5.71491598
|
|
38 5.82365547
|
|
39 5.82365547
|
|
40 6.12086926
|
|
41 6.39799249
|
|
42 6.39799249
|
|
43 6.51958011
|
|
44 6.51958011
|
|
45 7.48809895
|
|
46 7.48809895
|
|
47 7.69727536
|
|
48 8.00228207
|
|
49 8.00228207
|
|
50 8.09126540
|
|
51 8.09126540
|
|
52 8.32468366
|
|
53 8.32468366
|
|
54 8.42594868
|
|
55 8.42594868
|
|
56 8.86462689
|
|
57 8.87666116
|
|
58 9.48960132
|
|
59 9.58750347
|
|
60 9.58750347
|
|
61 9.69165776
|
|
62 9.76120788
|
|
63 9.76120788
|
|
64 10.23231609
|
|
65 10.28844198
|
|
66 10.28844198
|
|
67 10.87590379
|
|
68 13.24827600
|
|
69 22.55757544
|
|
70 26.29416205
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.52640592
|
|
2 0.10969723
|
|
3 0.22434131
|
|
4 0.41049268
|
|
5 0.44498024
|
|
6 0.44498024
|
|
7 0.69782971
|
|
8 0.72550907
|
|
9 0.72550907
|
|
10 1.03265373
|
|
11 1.10171758
|
|
12 1.27440363
|
|
13 1.71012403
|
|
14 1.71012403
|
|
15 1.91022643
|
|
16 1.91908988
|
|
17 1.91908988
|
|
18 2.10910084
|
|
19 2.10910084
|
|
20 2.28901890
|
|
21 2.28901890
|
|
22 2.43532773
|
|
23 2.43532773
|
|
24 2.47107445
|
|
25 2.95325404
|
|
26 3.14126089
|
|
27 3.14126089
|
|
28 3.21668887
|
|
29 3.31812302
|
|
30 4.30282966
|
|
31 4.37486363
|
|
32 4.37486363
|
|
33 4.62123826
|
|
34 4.67464214
|
|
35 4.67464214
|
|
36 5.71491598
|
|
37 5.71491598
|
|
38 5.82365547
|
|
39 5.82365547
|
|
40 6.12086926
|
|
41 6.39799249
|
|
42 6.39799249
|
|
43 6.51958011
|
|
44 6.51958011
|
|
45 7.48809895
|
|
46 7.48809895
|
|
47 7.69727536
|
|
48 8.00228207
|
|
49 8.00228207
|
|
50 8.09126540
|
|
51 8.09126540
|
|
52 8.32468366
|
|
53 8.32468366
|
|
54 8.42594868
|
|
55 8.42594868
|
|
56 8.86462689
|
|
57 8.87666116
|
|
58 9.48960132
|
|
59 9.58750347
|
|
60 9.58750347
|
|
61 9.69165776
|
|
62 9.76120788
|
|
63 9.76120788
|
|
64 10.23231609
|
|
65 10.28844198
|
|
66 10.28844198
|
|
67 10.87590379
|
|
68 13.24827600
|
|
69 22.55757544
|
|
70 26.29416205
|
|
|
|
Total CPU time for UHF = 6.348 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.175 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.232972 | 6.339498 |
|
|
| 2 | 0.410239 | 11.163173 |
|
|
| 3 | 0.441295 | 12.008256 |
|
|
| 4 | 0.528800 | 14.389378 |
|
|
| 5 | 0.544117 | 14.806189 |
|
|
| 6 | 0.544117 | 14.806189 |
|
|
| 7 | 0.588479 | 16.013337 |
|
|
| 8 | 0.668753 | 18.197686 |
|
|
| 9 | 0.668753 | 18.197686 |
|
|
| 10 | 0.698902 | 19.018103 |
|
|
| 11 | 0.847296 | 23.056097 |
|
|
| 12 | 0.882147 | 24.004456 |
|
|
| 13 | 0.882147 | 24.004456 |
|
|
| 14 | 0.908154 | 24.712132 |
|
|
| 15 | 0.924953 | 25.169265 |
|
|
| 16 | 0.924953 | 25.169265 |
|
|
| 17 | 1.196819 | 32.567096 |
|
|
| 18 | 1.207979 | 32.870793 |
|
|
| 19 | 1.244931 | 33.876287 |
|
|
| 20 | 1.297730 | 35.313020 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
2 0.000000 0.000000 1.551570 2.407368 0.658398
|
|
3 0.000000 -0.000000 0.000003 0.000000 0.000000
|
|
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
6 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 1.298174 0.076898 -0.000000 1.691170 0.753983
|
|
9 0.076898 -1.298174 -0.000000 1.691170 0.753983
|
|
10 -0.000000 0.000000 -0.646419 0.417857 0.194694
|
|
11 0.000000 0.000000 -0.000001 0.000000 0.000000
|
|
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
19 0.000000 0.000000 0.009937 0.000099 0.000082
|
|
20 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 6.339498 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.635188
|
|
1A -> 4A = -0.302890
|
|
1B -> 2B = -0.635188
|
|
1B -> 4B = 0.302890
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 11.163173 eV f = 0.6584 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.706282
|
|
1B -> 2B = -0.706282
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.008256 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.698757
|
|
1B -> 3B = -0.698757
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 14.389378 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.706869
|
|
1B -> 3B = 0.706869
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.806189 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.701548
|
|
1B -> 6B = -0.704064
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.806189 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.701548
|
|
1B -> 5B = 0.704064
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.013337 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.310281
|
|
1A -> 4A = -0.626452
|
|
1B -> 2B = 0.310281
|
|
1B -> 4B = 0.626452
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 18.197686 eV f = 0.7540 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.698468
|
|
1A -> 6A = -0.109651
|
|
1B -> 5B = -0.679522
|
|
1B -> 6B = 0.195270
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 18.197686 eV f = 0.7540 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.109651
|
|
1A -> 6A = 0.698468
|
|
1B -> 5B = -0.195270
|
|
1B -> 6B = -0.679522
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 19.018103 eV f = 0.1947 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.706051
|
|
1B -> 4B = -0.706051
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 23.056097 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.701530
|
|
1B -> 7B = -0.701530
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 24.004456 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.705670
|
|
1B -> 8B = -0.698564
|
|
1B -> 9B = -0.100157
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.004456 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.705670
|
|
1B -> 8B = -0.100157
|
|
1B -> 9B = 0.698564
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.712132 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.704997
|
|
1B -> 7B = -0.704997
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 25.169265 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.705848
|
|
1B -> 8B = 0.695083
|
|
1B -> 9B = 0.127682
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 25.169265 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.705848
|
|
1B -> 8B = -0.127682
|
|
1B -> 9B = 0.695083
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.567096 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.699502
|
|
1B -> 11B = -0.699502
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 32.870793 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.693494
|
|
1B -> 10B = -0.693494
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.876287 eV f = 0.0001 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.706026
|
|
1B -> 10B = 0.706026
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 35.313020 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.705008
|
|
1B -> 11B = -0.705008
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.361139
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 22.677 seconds
|
|
|