2682 lines
195 KiB
Plaintext
2682 lines
195 KiB
Plaintext
206 significant shell pairs computed in 0.000116 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.852239 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 7.1809592767
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------------------
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Nuclear repulsion energy = 0.1392571607
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
|
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0.7977000000 1.0000000000
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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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
|
||
------------------
|
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Number of shells 20
|
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------------------
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||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 0.788 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9934854781 | -0.6218485982 | 1.000000 |
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||
| 2 | -0.9991834018 | -0.6247298844 | 0.010560 |
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||
| 3 | -0.9997529386 | -0.6250827624 | 0.004292 |
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||
| 4 | -0.9998286532 | -0.6251812926 | 0.001716 |
|
||
| 5 | -0.9998397721 | -0.6252181913 | 0.000680 |
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||
| 6 | -0.9998414536 | -0.6252328039 | 0.000269 |
|
||
| 7 | -0.9998417102 | -0.6252386306 | 0.000106 |
|
||
| 8 | -0.9998417495 | -0.6252409508 | 0.000042 |
|
||
| 9 | -0.9998417556 | -0.6252418728 | 0.000016 |
|
||
| 10 | -0.9998417565 | -0.6252422386 | 0.000006 |
|
||
| 11 | -0.9998417566 | -0.6252423836 | 0.000003 |
|
||
| 12 | -0.9998417567 | -0.6252424409 | 0.000001 |
|
||
| 13 | -0.9998417567 | -0.6252424637 | 0.000000 |
|
||
| 14 | -0.9998417567 | -0.6252424726 | 0.000000 |
|
||
| 15 | -0.9998417567 | -0.6252424762 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
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Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.2782750571 au
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||
One-electron a energy: -1.2782750571 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0004279921 au
|
||
Kinetic a energy: 1.0004279921 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2787030492 au
|
||
Potential a energy: -2.2787030492 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1391761397 au
|
||
Two-electron aa energy: 0.1391761397 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7644186159 au
|
||
Hartree aa energy: 0.7644186159 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6252424762 au
|
||
Exchange a energy: -0.6252424762 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1390989174 au
|
||
Nuclear repulsion: 0.1392571607 au
|
||
UHF energy: -0.9998417567 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.507247 eV
|
||
UHF LUMO a energy: 5.949538 eV
|
||
UHF HOMOa-LUMOa gap: 19.456786 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.903845 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.70995324 -0.71989036 0.00524707 0.09115324 0.04494592
|
||
2 0.00350400 0.00348095 0.14896833 0.18649721 -0.01234591
|
||
3 0.00642426 0.00444718 -1.65841443 -1.96444921 0.19880132
|
||
4 0.00268281 0.00112178 1.27608909 1.52923219 -0.23881600
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00003700 0.00006830 0.06094432 -0.08345663 0.54393451
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00002233 -0.00008801 -0.21974283 0.30090888 -1.96494069
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00043534 0.00051715 0.11368120 -0.16136576 1.06666550
|
||
14 -0.00051621 -0.00050346 0.01580448 0.01757008 -0.00127485
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00051621 -0.00050346 0.01580448 0.01757008 -0.00127485
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00053347 -0.00048681 0.01512917 0.01838186 -0.00182957
|
||
20 -0.00079454 -0.00055916 0.17456667 0.20989064 -0.01627495
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00079454 -0.00055916 0.17456667 0.20989064 -0.01627495
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00079107 -0.00055783 0.17815166 0.20547620 -0.01416152
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00001383 0.00003376 0.03979950 -0.05438033 0.35504754
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00001383 0.00003376 0.03979950 -0.05438033 0.35504754
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00002938 0.00007387 0.08913101 -0.12175651 0.79404401
|
||
36 -0.70995236 0.71989143 0.00524723 -0.09115335 0.04494602
|
||
37 0.00350398 -0.00348095 0.14896832 -0.18649721 -0.01234600
|
||
38 0.00642420 -0.00444707 -1.65841437 1.96444924 0.19880220
|
||
39 0.00268301 -0.00112203 1.27608906 -1.52923218 -0.23881683
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00003697 0.00006834 -0.06094433 -0.08345652 -0.54393393
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00002241 -0.00008814 0.21974287 0.30090847 1.96493859
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00043525 0.00051725 -0.11368121 -0.16136555 -1.06666417
|
||
49 -0.00051621 0.00050346 0.01580447 -0.01757008 -0.00127486
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00051621 0.00050346 0.01580447 -0.01757008 -0.00127486
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00053347 0.00048681 0.01512917 -0.01838186 -0.00182958
|
||
55 -0.00079454 0.00055915 0.17456666 -0.20989065 -0.01627504
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00079454 0.00055915 0.17456666 -0.20989065 -0.01627504
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00079107 0.00055782 0.17815165 -0.20547620 -0.01416160
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00001382 0.00003378 -0.03979950 -0.05438025 -0.35504716
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00001382 0.00003378 -0.03979950 -0.05438025 -0.35504716
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00002935 0.00007393 -0.08913103 -0.12175634 -0.79404316
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09245525
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01952878
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.24940191
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.37481082
|
||
5 -0.02139873 0.52000810 0.06961409 -0.50865263 0.00000000
|
||
6 0.52000810 0.02139873 0.50865263 0.06961409 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46456646
|
||
8 0.07725087 -1.87726454 -0.25127062 1.83597121 0.00000000
|
||
9 -1.87726454 -0.07725087 -1.83597121 -0.25127062 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.67471534
|
||
11 -0.04360674 1.05968243 0.14335574 -1.04746435 0.00000000
|
||
12 1.05968243 0.04360674 1.04746435 0.14335574 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02574997
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045529
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000254 -0.00006175 0.00000787 -0.00005747 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045529
|
||
18 -0.00006175 -0.00000254 0.00005747 0.00000787 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00175055
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.01676012
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00001064 0.00025857 -0.00003250 0.00023747 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.01676012
|
||
24 0.00025857 0.00001064 -0.00023747 -0.00003250 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01094081
|
||
26 -0.03115264 0.75703667 0.10126958 -0.73995133 0.00000000
|
||
27 0.33855709 0.01393188 0.33091630 0.04528913 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083910
|
||
29 -0.01393188 0.33855709 0.04528913 -0.33091630 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.01393245 0.33857099 0.04528735 -0.33090327 0.00000000
|
||
32 0.75703667 0.03115264 0.73995133 0.10126958 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083910
|
||
34 0.33857099 0.01393245 0.33090327 0.04528735 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.67241843
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09245513
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01952875
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.24940156
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.37481049
|
||
40 -0.02139835 0.51999888 -0.06961536 0.50866196 0.00000000
|
||
41 0.51999888 0.02139835 -0.50866196 -0.06961536 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.46456723
|
||
43 0.07724950 -1.87723127 0.25127522 -1.83600488 0.00000000
|
||
44 -1.87723127 -0.07724950 1.83600488 0.25127522 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.67471811
|
||
46 -0.04360596 1.05966341 -0.14335834 1.04748332 0.00000000
|
||
47 1.05966341 0.04360596 -1.04748332 -0.14335834 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02575143
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00045529
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000254 0.00006175 0.00000787 -0.00005747 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00045529
|
||
53 0.00006175 0.00000254 0.00005747 0.00000787 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00175054
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.01676009
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00001064 -0.00025858 -0.00003250 0.00023746 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.01676009
|
||
59 -0.00025858 -0.00001064 -0.00023746 -0.00003250 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01094079
|
||
61 -0.03115209 0.75702325 -0.10127143 0.73996491 0.00000000
|
||
62 0.33855109 0.01393164 -0.33092237 -0.04528996 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083960
|
||
64 -0.01393164 0.33855109 -0.04528996 0.33092237 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.01393221 0.33856499 -0.04528818 0.33090934 0.00000000
|
||
67 0.75702325 0.03115209 -0.73996491 -0.10127143 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30083960
|
||
69 0.33856499 0.01393221 -0.33090934 -0.04528818 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.67241955
|
||
11 12 13 14 15
|
||
1 -2.05877817 -2.04115423 0.07085574 0.00000000 0.00000000
|
||
2 -0.94643518 -0.91378882 0.06767386 0.00000000 0.00000000
|
||
3 4.90491454 4.70826585 -0.27374441 0.00000000 0.00000000
|
||
4 -0.62417784 -0.42425408 0.09805519 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.59090127 0.10479426
|
||
6 0.00000000 0.00000000 0.00000000 -0.10479426 -1.59090127
|
||
7 0.01657020 0.00444514 -1.59910387 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.03976283 -0.39784523
|
||
9 0.00000000 0.00000000 0.00000000 0.39784523 6.03976283
|
||
10 -0.06700215 -0.01215830 6.06037834 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.15019396 0.07576443
|
||
12 0.00000000 0.00000000 0.00000000 -0.07576443 -1.15019396
|
||
13 -0.06960040 0.05839090 -1.13264494 0.00000000 0.00000000
|
||
14 -0.04180800 -0.04350432 0.00016290 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00034617 -0.00002280
|
||
17 -0.04180800 -0.04350432 0.00016290 0.00000000 0.00000000
|
||
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.34527082 0.00491006 -0.48593776
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57 -0.41533624 -0.05574890 0.00000000 0.00000000 0.00000000
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59 0.05574890 -0.41533624 -0.00000000 0.00000000 0.00000000
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61 -0.00037671 -0.00005056 0.00000000 0.00000000 0.00000000
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62 0.00002261 -0.00016847 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.00000003 0.00000196 -0.00000007
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64 -0.00016847 -0.00002261 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 -0.00000227 -0.00000003 0.00000325
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67 0.00005056 -0.00037671 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000003 -0.00000196 0.00000007
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69 0.00002204 -0.00016421 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.14544475 0.18428585
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2 0.00000000 0.00000000 0.00000000 -0.06626381 -0.08524172
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3 0.00000000 0.00000000 0.00000000 -0.04206131 -0.04778838
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4 0.00000000 0.00000000 0.00000000 -0.05883826 -0.07974487
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5 0.00000000 0.00036155 0.00049239 0.00000000 0.00000000
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6 0.00000000 0.00049239 -0.00036155 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.00281163 -0.01191320
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8 0.00000000 -0.00077956 -0.00106167 0.00000000 0.00000000
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9 0.00000000 -0.00106167 0.00077956 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00449890 0.02790627
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11 0.00000000 0.00019980 0.00027210 0.00000000 0.00000000
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12 0.00000000 0.00027210 -0.00019980 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 -0.00104657 -0.00754957
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15 0.01821856 0.00000000 0.00000000 0.00000000 0.00000000
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20 -0.29894487 0.00000000 0.00000000 -0.21214605 0.20887180
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23 0.29894487 -0.00000000 0.00000000 -0.21214605 0.20887180
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24 -0.00000000 0.33778513 -0.24802675 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.42069782 -0.42404337
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26 0.00000000 0.00025157 0.00034262 0.00000000 0.00000000
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27 0.00000000 0.00015322 -0.00011251 0.00000000 0.00000000
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28 -0.00000201 0.00000000 0.00000000 -0.00052780 -0.00415444
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29 0.00000000 0.00011251 0.00015322 0.00000000 0.00000000
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30 -0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00011556 0.00015738 0.00000000 0.00000000
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32 0.00000000 0.00034262 -0.00025157 0.00000000 0.00000000
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33 0.00000201 0.00000000 0.00000000 -0.00052780 -0.00415444
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34 0.00000000 0.00015738 -0.00011556 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 -0.00100435 -0.00958371
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36 0.00000000 0.00000000 0.00000000 0.14550508 -0.18423816
|
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37 0.00000000 0.00000000 0.00000000 -0.06629172 0.08522000
|
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38 0.00000000 0.00000000 0.00000000 -0.04207693 0.04777458
|
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39 0.00000000 0.00000000 0.00000000 -0.05886437 0.07972558
|
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40 0.00000000 -0.00035744 -0.00048680 0.00000000 0.00000000
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41 0.00000000 -0.00048680 0.00035744 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00281551 -0.01191230
|
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43 0.00000000 0.00077094 0.00104993 0.00000000 0.00000000
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44 0.00000000 0.00104993 -0.00077094 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 -0.00450796 0.02790489
|
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46 0.00000000 -0.00019746 -0.00026892 0.00000000 0.00000000
|
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47 0.00000000 -0.00026892 0.00019746 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00104903 -0.00754923
|
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49 -0.86374849 -0.00000000 0.00000000 0.43480422 0.43006273
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50 -0.02564686 -0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00000000 -0.51525757 -0.70172411 0.00000000 0.00000000
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52 0.86374849 0.00000000 -0.00000000 0.43480422 0.43006273
|
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53 0.00000000 -0.70172411 0.51525757 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00000000 -0.86307021 -0.86827142
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55 0.42083444 0.00000000 -0.00000000 -0.21207762 -0.20894128
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56 0.01249563 0.00000000 -0.00000000 0.00000000 0.00000000
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57 0.00000000 0.25104418 0.34189455 0.00000000 0.00000000
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58 -0.42083444 -0.00000000 0.00000000 -0.21207762 -0.20894128
|
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59 0.00000000 0.34189455 -0.25104418 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.42055890 0.42418114
|
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61 0.00000000 -0.00024889 -0.00033896 0.00000000 0.00000000
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62 0.00000000 -0.00015159 0.00011131 0.00000000 0.00000000
|
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63 -0.00000281 0.00000000 0.00000000 0.00052915 -0.00415428
|
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64 0.00000000 -0.00011131 -0.00015159 0.00000000 0.00000000
|
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65 -0.00000008 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 -0.00011439 -0.00015579 0.00000000 0.00000000
|
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67 0.00000000 -0.00033896 0.00024889 0.00000000 0.00000000
|
||
68 0.00000281 0.00000000 0.00000000 0.00052915 -0.00415428
|
||
69 0.00000000 -0.00015579 0.00011439 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00100744 -0.00958343
|
||
61 62 63 64 65
|
||
1 10.35787919 -10.30185133 -2.01772358 0.00000000 0.00000000
|
||
2 -2.35407684 2.32770947 0.42792391 0.00000000 0.00000000
|
||
3 -6.82268574 6.82314921 1.38996350 0.00000000 0.00000000
|
||
4 -2.76623894 2.70558064 0.50983787 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.96098632 -0.12736826
|
||
6 0.00000000 0.00000000 0.00000000 0.12736826 -0.96098632
|
||
7 0.15279421 0.16381357 0.92818658 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.35718605 0.84257567
|
||
9 0.00000000 0.00000000 0.00000000 -0.84257567 6.35718606
|
||
10 -1.12352469 -1.20504010 -6.21214369 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.46959608 -0.06223984
|
||
12 0.00000000 0.00000000 0.00000000 0.06223984 -0.46959608
|
||
13 0.06269785 0.06664316 0.45362221 0.00000000 0.00000000
|
||
14 -0.41234830 0.40438564 0.08533534 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00022961 -0.00003043
|
||
17 -0.41234830 0.40438564 0.08533534 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00003043 -0.00022961
|
||
19 -0.40054400 0.41749032 0.08525391 0.00000000 0.00000000
|
||
20 0.67906497 -0.67090811 -0.14208227 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00018313 0.00002427
|
||
23 0.67906497 -0.67090811 -0.14208227 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00002427 0.00018313
|
||
25 0.66849030 -0.68269825 -0.14165949 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.56539633 -0.47255439
|
||
27 0.00000000 0.00000000 0.00000000 0.21133275 -1.59449371
|
||
28 0.28963816 0.31076986 1.56173915 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.59449371 -0.21133275
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.59446746 -0.21132927
|
||
32 0.00000000 0.00000000 0.00000000 0.47255439 -3.56539633
|
||
33 0.28963816 0.31076986 1.56173915 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.21132927 -1.59446746
|
||
35 0.64576402 0.69278433 3.49232836 0.00000000 0.00000000
|
||
36 10.35617062 10.30356316 -2.01775066 0.00000000 0.00000000
|
||
37 -2.35369087 -2.32809859 0.42792978 0.00000000 0.00000000
|
||
38 -6.82155396 -6.82427664 1.38998192 0.00000000 0.00000000
|
||
39 -2.76579028 -2.70603787 0.50984476 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.96093192 -0.12736104
|
||
41 0.00000000 0.00000000 0.00000000 0.12736104 -0.96093192
|
||
42 -0.15282029 0.16378656 -0.92818276 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.35682749 0.84252815
|
||
44 0.00000000 0.00000000 0.00000000 -0.84252815 6.35682749
|
||
45 1.12371752 -1.20484269 6.21211969 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.46956946 -0.06223631
|
||
47 0.00000000 0.00000000 0.00000000 0.06223631 -0.46956946
|
||
48 -0.06270836 0.06663195 -0.45362028 0.00000000 0.00000000
|
||
49 -0.41228122 -0.40445378 0.08533644 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00022962 0.00003043
|
||
52 -0.41228122 -0.40445378 0.08533644 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00003043 0.00022962
|
||
54 -0.40047473 -0.41755650 0.08525508 0.00000000 0.00000000
|
||
55 0.67895368 0.67102031 -0.14208411 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00018314 -0.00002427
|
||
58 0.67895368 0.67102031 -0.14208411 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00002427 -0.00018314
|
||
60 0.66837703 0.68280871 -0.14166138 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.56519539 -0.47252776
|
||
62 0.00000000 0.00000000 0.00000000 0.21132084 -1.59440385
|
||
63 -0.28968795 0.31071905 -1.56173320 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.59440385 -0.21132084
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.59437760 -0.21131736
|
||
67 0.00000000 0.00000000 0.00000000 0.47252776 -3.56519539
|
||
68 -0.28968795 0.31071905 -1.56173320 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.21131736 -1.59437760
|
||
70 -0.64587500 0.69267101 -3.49231505 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.08496357 54.12343821 54.23356368
|
||
2 0.00000000 0.00000000 0.40413296 -26.24350226 -26.26992781
|
||
3 0.00000000 0.00000000 1.49837671 -31.86849854 -32.03405233
|
||
4 0.00000000 0.00000000 0.49018124 -15.26489800 -15.18042531
|
||
5 -0.92650809 0.30776422 0.00000000 0.00000000 0.00000000
|
||
6 -0.30776422 -0.92650809 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.01737694 -0.05923570 0.09845854
|
||
8 6.10817091 -2.02899089 0.00000000 0.00000000 0.00000000
|
||
9 2.02899089 6.10817091 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.51099950 0.21926367 -0.36632455
|
||
11 -0.45334996 0.15059221 0.00000000 0.00000000 0.00000000
|
||
12 -0.15059221 -0.45334996 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.50771814 -0.05662620 0.08432663
|
||
14 0.00000000 0.00000000 0.09452551 3.50551626 3.51624593
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00021922 -0.00007282 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.09452551 3.50551626 3.51624593
|
||
18 0.00007282 0.00021922 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.10352308 3.51338245 3.50642809
|
||
20 0.00000000 0.00000000 -0.15394384 3.27337884 3.27981606
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00017500 0.00005813 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.15394384 3.27337884 3.27981606
|
||
24 -0.00005813 -0.00017500 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.16171639 3.25963584 3.29675602
|
||
26 -3.42315472 1.13709159 0.00000000 0.00000000 0.00000000
|
||
27 -0.50852282 -1.53088133 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.62012781 -0.04179643 0.07149714
|
||
29 -1.53088133 0.50852282 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.53090600 0.50853101 0.00000000 0.00000000 0.00000000
|
||
32 -1.13709159 -3.42315472 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.62012781 -0.04179643 0.07149714
|
||
34 -0.50853101 -1.53090600 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.62399319 -0.09578109 0.16270219
|
||
36 0.00000000 0.00000000 2.08496616 54.12330520 -54.23369640
|
||
37 0.00000000 0.00000000 -0.40413366 -26.24343783 26.26999216
|
||
38 0.00000000 0.00000000 -1.49837816 -31.86841997 32.03413047
|
||
39 0.00000000 0.00000000 -0.49018205 -15.26486077 15.18046274
|
||
40 0.92655974 -0.30778138 0.00000000 0.00000000 0.00000000
|
||
41 0.30778138 0.92655974 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.01738079 0.05923594 0.09845840
|
||
43 -6.10851272 2.02910443 0.00000000 0.00000000 0.00000000
|
||
44 -2.02910443 -6.10851272 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.51102547 -0.21926455 -0.36632403
|
||
46 0.45337520 -0.15060059 0.00000000 0.00000000 0.00000000
|
||
47 0.15060059 0.45337520 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.50772002 0.05662641 0.08432649
|
||
49 0.00000000 0.00000000 -0.09452560 3.50550764 -3.51625452
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00021921 -0.00007282 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.09452560 3.50550764 -3.51625452
|
||
53 0.00007282 0.00021921 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.10352316 3.51337386 -3.50643670
|
||
55 0.00000000 0.00000000 0.15394397 3.27337080 -3.27982409
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00017499 0.00005813 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.15394397 3.27337080 -3.27982409
|
||
59 -0.00005813 -0.00017499 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.16171651 3.25962775 -3.29676401
|
||
61 3.42334642 -1.13715527 0.00000000 0.00000000 0.00000000
|
||
62 0.50855130 1.53096706 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.62013435 0.04179660 0.07149704
|
||
64 1.53096706 -0.50855130 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.53099174 -0.50855949 0.00000000 0.00000000 0.00000000
|
||
67 1.13715527 3.42334643 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.62013435 0.04179660 0.07149704
|
||
69 0.50855949 1.53099174 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.62400781 0.09578148 0.16270196
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49445122 0.53455744 -0.08025950 0.02503196 -0.03740172
|
||
2 -0.01500469 0.01361082 0.23636718 0.27303408 0.03609804
|
||
3 0.55220056 -0.54737808 -1.94243677 -2.26501546 -0.32756704
|
||
4 -0.59972943 0.63606188 1.14459586 1.42106927 0.27334592
|
||
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||
61 62 63 64 65
|
||
1 10.05008859 -10.17795636 -3.18229367 0.00000000 -0.00000000
|
||
2 -2.28298078 2.29831304 0.69144826 0.00000000 0.00000000
|
||
3 -6.59931277 6.72120377 2.15183743 0.00000000 0.00000000
|
||
4 -2.68975154 2.67863627 0.82204158 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.95143682 0.09935589
|
||
6 0.00000000 0.00000000 0.00000000 -0.09935589 0.95143682
|
||
7 0.25404834 0.21017115 0.89263898 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.34021042 -0.66209046
|
||
9 0.00000000 0.00000000 0.00000000 0.66209046 -6.34021042
|
||
10 -1.81399977 -1.51169504 -6.00751668 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.46772083 0.04884278
|
||
12 0.00000000 0.00000000 0.00000000 -0.04884278 0.46772083
|
||
13 0.11323673 0.09067402 0.44028440 0.00000000 0.00000000
|
||
14 -0.40083214 0.40038930 0.13209637 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00022784 0.00002379
|
||
17 -0.40083214 0.40038930 0.13209637 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00002379 0.00022784
|
||
19 -0.38933076 0.41278304 0.13071145 0.00000000 0.00000000
|
||
20 0.65175957 -0.65595068 -0.21638180 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00018094 -0.00001890
|
||
23 0.65175957 -0.65595068 -0.21638180 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00001890 -0.00018094
|
||
25 0.64147001 -0.66715415 -0.21478374 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.55804542 0.37155674
|
||
27 0.00000000 0.00000000 0.00000000 -0.16616523 1.59120628
|
||
28 0.46340282 0.38720939 1.51040495 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.59120628 0.16616523
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.59118071 0.16616256
|
||
32 0.00000000 0.00000000 0.00000000 -0.37155674 3.55804542
|
||
33 0.46340282 0.38720939 1.51040495 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.16616256 1.59118071
|
||
35 1.03437327 0.86380380 3.37775271 0.00000000 0.00000000
|
||
36 10.04833241 10.17967035 -3.18235207 0.00000000 0.00000000
|
||
37 -2.28258435 -2.29870255 0.69146119 0.00000000 0.00000000
|
||
38 -6.59815277 -6.72232893 2.15187650 0.00000000 0.00000000
|
||
39 -2.68928947 -2.67909514 0.82205670 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.95137412 0.09934934
|
||
41 0.00000000 0.00000000 0.00000000 -0.09934934 0.95137412
|
||
42 -0.25408252 0.21012326 -0.89263573 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.33979413 -0.66204699
|
||
44 0.00000000 0.00000000 0.00000000 0.66204699 -6.33979413
|
||
45 1.81424712 -1.51135488 6.00749660 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.46768997 0.04883956
|
||
47 0.00000000 0.00000000 0.00000000 -0.04883956 0.46768997
|
||
48 -0.11325134 0.09065248 -0.44028271 0.00000000 0.00000000
|
||
49 -0.40076303 -0.40045763 0.13209871 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00022786 -0.00002379
|
||
52 -0.40076303 -0.40045763 0.13209871 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00002379 -0.00022786
|
||
54 -0.38925949 -0.41284941 0.13071389 0.00000000 0.00000000
|
||
55 0.65164633 0.65606177 -0.21638564 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00018096 0.00001890
|
||
58 0.65164633 0.65606177 -0.21638564 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00001890 0.00018096
|
||
60 0.64135482 0.66726349 -0.21478767 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.55781199 0.37153236
|
||
62 0.00000000 0.00000000 0.00000000 -0.16615432 1.59110189
|
||
63 -0.46346627 0.38712261 -1.51040000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.59110189 0.16615432
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.59107631 0.16615165
|
||
67 0.00000000 0.00000000 0.00000000 -0.37153236 3.55781199
|
||
68 -0.46346627 0.38712261 -1.51040000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.16615165 1.59107631
|
||
70 -1.03451480 0.86361006 -3.37774165 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.58074126 54.12520942 54.23535083
|
||
2 0.00000000 0.00000000 0.51527282 -26.24370364 -26.27013381
|
||
3 0.00000000 0.00000000 1.82205605 -31.86882887 -32.03438929
|
||
4 0.00000000 0.00000000 0.62162317 -15.26552643 -15.18106914
|
||
5 0.91331903 0.30673501 0.00000000 0.00000000 0.00000000
|
||
6 0.30673501 -0.91331903 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.99535358 -0.05922988 0.09844441
|
||
8 -6.06512554 -2.03695124 0.00000000 0.00000000 0.00000000
|
||
9 -2.03695124 6.06512554 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.40621064 0.21925044 -0.36629323
|
||
11 0.44955557 0.15098167 0.00000000 0.00000000 0.00000000
|
||
12 0.15098167 -0.44955557 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.50018285 -0.05662035 0.08431353
|
||
14 0.00000000 0.00000000 0.11437886 3.50542070 3.51615215
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00021588 -0.00007250 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.11437886 3.50542070 3.51615215
|
||
18 -0.00007250 0.00021588 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.12387810 3.51329119 3.50633008
|
||
20 0.00000000 0.00000000 -0.18451731 3.27313784 3.27957766
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00017180 0.00005770 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.18451731 3.27313784 3.27957766
|
||
24 0.00005770 -0.00017180 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.19274237 3.25939373 3.29651638
|
||
26 3.40110678 1.14224984 0.00000000 0.00000000 0.00000000
|
||
27 0.51082966 -1.52102119 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.59450655 -0.04179461 0.07149291
|
||
29 1.52102119 0.51082966 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.52104512 0.51083769 0.00000000 0.00000000 0.00000000
|
||
32 1.14224984 -3.40110678 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.59450655 -0.04179461 0.07149291
|
||
34 0.51083769 -1.52104512 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.56678237 -0.09577750 0.16269244
|
||
36 0.00000000 0.00000000 2.58074767 54.12507144 -54.23548852
|
||
37 0.00000000 0.00000000 -0.51527439 -26.24363681 26.27020057
|
||
38 0.00000000 0.00000000 -1.82205997 -31.86874737 32.03447036
|
||
39 0.00000000 0.00000000 -0.62162501 -15.26548781 15.18110798
|
||
40 -0.91337830 -0.30675491 0.00000000 0.00000000 0.00000000
|
||
41 -0.30675491 0.91337830 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.99535781 0.05923012 0.09844426
|
||
43 6.06552060 2.03708392 0.00000000 0.00000000 0.00000000
|
||
44 2.03708392 -6.06552060 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.40623943 -0.21925137 -0.36629269
|
||
46 -0.44958471 -0.15099145 0.00000000 0.00000000 0.00000000
|
||
47 -0.15099145 0.44958471 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.50018492 0.05662056 0.08431339
|
||
49 0.00000000 0.00000000 -0.11437911 3.50541176 -3.51616107
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00021586 -0.00007250 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.11437911 3.50541176 -3.51616107
|
||
53 -0.00007250 0.00021586 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.12387832 3.51328227 -3.50633902
|
||
55 0.00000000 0.00000000 0.18451768 3.27312950 -3.27958599
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00017179 0.00005770 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.18451768 3.27312950 -3.27958599
|
||
59 0.00005770 -0.00017179 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.19274272 3.25938534 -3.29652467
|
||
61 -3.40132849 -1.14232430 0.00000000 0.00000000 0.00000000
|
||
62 -0.51086296 1.52112034 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.59451381 0.04179478 0.07149280
|
||
64 -1.52112034 -0.51086296 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.52114427 -0.51087099 0.00000000 0.00000000 0.00000000
|
||
67 -1.14232430 3.40132849 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.59451381 0.04179478 0.07149280
|
||
69 -0.51087099 1.52114427 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.56679859 0.09577790 0.16269220
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50354058
|
||
2 -0.49638219
|
||
3 0.21864150
|
||
4 0.26478918
|
||
5 0.46120396
|
||
6 0.47610298
|
||
7 0.47610298
|
||
8 0.48063799
|
||
9 0.48063799
|
||
10 0.51893259
|
||
11 1.12526837
|
||
12 1.12861063
|
||
13 1.79205671
|
||
14 1.82186001
|
||
15 1.82186001
|
||
16 1.82931942
|
||
17 1.82931942
|
||
18 1.88264933
|
||
19 2.06816787
|
||
20 2.06816787
|
||
21 2.06820056
|
||
22 2.06820056
|
||
23 2.06820186
|
||
24 2.06820186
|
||
25 2.06822200
|
||
26 2.06822200
|
||
27 2.06935206
|
||
28 2.07151173
|
||
29 3.05657324
|
||
30 3.05993610
|
||
31 4.39607910
|
||
32 4.42704906
|
||
33 4.42704906
|
||
34 4.43470424
|
||
35 4.43470424
|
||
36 4.48915526
|
||
37 6.05510482
|
||
38 6.05510482
|
||
39 6.05510556
|
||
40 6.05510556
|
||
41 6.05510813
|
||
42 6.05510813
|
||
43 6.05510830
|
||
44 6.05510830
|
||
45 6.05511224
|
||
46 6.05511224
|
||
47 6.05511240
|
||
48 6.05511240
|
||
49 6.05515130
|
||
50 6.05518630
|
||
51 8.12097205
|
||
52 8.12097205
|
||
53 8.12098441
|
||
54 8.12098441
|
||
55 8.12098505
|
||
56 8.12098505
|
||
57 8.12098943
|
||
58 8.12098943
|
||
59 8.12161233
|
||
60 8.12225425
|
||
61 9.63727459
|
||
62 9.63864664
|
||
63 9.68462054
|
||
64 9.69843187
|
||
65 9.69843187
|
||
66 9.70219221
|
||
67 9.70219221
|
||
68 9.73267330
|
||
69 22.39009836
|
||
70 22.46353033
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03321570
|
||
2 0.06087621
|
||
3 0.34117246
|
||
4 0.36498806
|
||
5 0.52758385
|
||
6 0.54234172
|
||
7 0.54234172
|
||
8 0.54708290
|
||
9 0.54708290
|
||
10 0.58827151
|
||
11 1.22017745
|
||
12 1.22367201
|
||
13 1.86187605
|
||
14 1.89087241
|
||
15 1.89087241
|
||
16 1.89813625
|
||
17 1.89813625
|
||
18 1.94996586
|
||
19 2.11298140
|
||
20 2.11298140
|
||
21 2.11300365
|
||
22 2.11300365
|
||
23 2.11300466
|
||
24 2.11300466
|
||
25 2.11301283
|
||
26 2.11301283
|
||
27 2.11421562
|
||
28 2.11635549
|
||
29 3.13221936
|
||
30 3.13562645
|
||
31 4.44488350
|
||
32 4.47533090
|
||
33 4.47533090
|
||
34 4.48285461
|
||
35 4.48285461
|
||
36 4.53643630
|
||
37 6.08682258
|
||
38 6.08682258
|
||
39 6.08682275
|
||
40 6.08682275
|
||
41 6.08682582
|
||
42 6.08682582
|
||
43 6.08682599
|
||
44 6.08682599
|
||
45 6.08683049
|
||
46 6.08683049
|
||
47 6.08683066
|
||
48 6.08683066
|
||
49 6.08686931
|
||
50 6.08690203
|
||
51 8.16513837
|
||
52 8.16513837
|
||
53 8.16514956
|
||
54 8.16514956
|
||
55 8.16515008
|
||
56 8.16515008
|
||
57 8.16515323
|
||
58 8.16515323
|
||
59 8.16577910
|
||
60 8.16640700
|
||
61 9.69815187
|
||
62 9.69962144
|
||
63 9.72895677
|
||
64 9.74151914
|
||
65 9.74151914
|
||
66 9.74523721
|
||
67 9.74523721
|
||
68 9.77636293
|
||
69 22.40210897
|
||
70 22.47556238
|
||
|
||
Total CPU time for UHF = 1.346 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.951 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.732317 | 19.927356 |
|
||
| 2 | 0.737353 | 20.064387 |
|
||
| 3 | 0.792475 | 21.564356 |
|
||
| 4 | 0.797144 | 21.691391 |
|
||
| 5 | 0.976793 | 26.579901 |
|
||
| 6 | 0.977798 | 26.607237 |
|
||
| 7 | 0.977798 | 26.607237 |
|
||
| 8 | 0.978321 | 26.621474 |
|
||
| 9 | 0.978321 | 26.621474 |
|
||
| 10 | 0.983927 | 26.774013 |
|
||
| 11 | 1.040239 | 28.306353 |
|
||
| 12 | 1.040239 | 28.306353 |
|
||
| 13 | 1.044181 | 28.413615 |
|
||
| 14 | 1.044181 | 28.413615 |
|
||
| 15 | 1.063537 | 28.940306 |
|
||
| 16 | 1.064773 | 28.973943 |
|
||
| 17 | 1.627145 | 44.276858 |
|
||
| 18 | 1.627353 | 44.282530 |
|
||
| 19 | 1.703704 | 46.360147 |
|
||
| 20 | 1.703930 | 46.366296 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.702037 0.903845| 0.014586 -0.686197| 0.964741 0.984248| -13.687966 0.228457|
|
||
| 2| -13.507247 1.656526| 0.008278 -0.815916| 0.964443 0.981079| -13.499264 0.856049|
|
||
| 3| 5.949538 9.283775| -0.147886 -1.049782| 0.994254 0.968208| 5.802502 8.267368|
|
||
| 4| 7.205281 9.931831| -0.136954 -0.906688| 0.994886 0.971556| 7.069027 9.050932|
|
||
| 5| 12.549999 14.356288| -0.271453 -0.565736| 0.991107 0.978169| 12.280960 13.802902|
|
||
| 6| 12.955422 14.757870| -0.280965 -0.562675| 0.990907 0.978937| 12.677012 14.207046|
|
||
| 7| 12.955422 14.757870| -0.280965 -0.562675| 0.990907 0.978937| 12.677012 14.207046|
|
||
| 8| 13.078826 14.886884| -0.284832 -0.568642| 0.990778 0.978647| 12.796621 14.330384|
|
||
| 9| 13.078826 14.886884| -0.284832 -0.568642| 0.990778 0.978647| 12.796621 14.330384|
|
||
| 10| 14.120875 16.007683| -0.319833 -0.650487| 0.989546 0.972399| 13.804386 15.375150|
|
||
| 11| 30.620112 33.202720| -0.540400 -0.435802| 0.816479 0.616060| 30.178887 32.934239|
|
||
| 12| 30.711060 33.297811| -0.557853 -0.473015| 0.831267 0.642388| 30.247335 32.993952|
|
||
| 13| 48.764347 50.664228| -0.793086 -0.957513| 0.943610 0.928635| 48.015983 49.775048|
|
||
| 14| 49.575336 51.453259| -0.839305 -1.030399| 0.948979 0.933185| 48.778853 50.491706|
|
||
| 15| 49.575336 51.453259| -0.839305 -1.030399| 0.948979 0.933185| 48.778853 50.491706|
|
||
| 16| 49.778317 51.650918| -0.850133 -1.045004| 0.947918 0.932172| 48.972460 50.676795|
|
||
| 17| 49.778317 51.650918| -0.850133 -1.045004| 0.947918 0.932172| 48.972460 50.676795|
|
||
| 18| 51.229498 53.061274| -0.940081 -1.339780| 0.819080 0.562718| 50.459496 52.307355|
|
||
| 19| 56.277714 57.497152| -0.570920 -0.661284| 0.940502 0.944856| 55.740763 56.872334|
|
||
| 20| 56.277714 57.497152| -0.570920 -0.661284| 0.940502 0.944856| 55.740763 56.872334|
|
||
| 21| 56.278604 57.497758| -0.555674 -0.655618| 0.955825 0.951063| 55.747476 56.874224|
|
||
| 22| 56.278604 57.497758| -0.555674 -0.655618| 0.955825 0.951063| 55.747476 56.874224|
|
||
| 23| 56.278639 57.497786| -0.555334 -0.655253| 0.955804 0.951039| 55.747848 56.874614|
|
||
| 24| 56.278639 57.497786| -0.555334 -0.655253| 0.955804 0.951039| 55.747848 56.874614|
|
||
| 25| 56.279187 57.498008| -0.565361 -0.656904| 0.941711 0.945076| 55.746781 56.877184|
|
||
| 26| 56.279187 57.498008| -0.565361 -0.656904| 0.941711 0.945076| 55.746781 56.877184|
|
||
| 27| 56.309938 57.530737| -0.582843 -0.662383| 0.917289 0.940020| 55.775302 56.908084|
|
||
| 28| 56.368705 57.588966| -0.573113 -0.658564| 0.926616 0.940804| 55.837650 56.969386|
|
||
| 29| 83.173594 85.232030| 0.451560 0.294354| 0.719087 0.716682| 83.498306 85.442988|
|
||
| 30| 83.265102 85.324742| 0.473790 0.304422| 0.715535 0.709964| 83.604116 85.540871|
|
||
| 31| 119.623405 120.951441| -0.623523 -0.657793| 0.861784 0.890524| 119.086063 120.365660|
|
||
| 32| 120.466141 121.779957| -0.714154 -0.733707| 0.756293 0.857161| 119.926031 121.151052|
|
||
| 33| 120.466141 121.779957| -0.714154 -0.733707| 0.756293 0.857161| 119.926031 121.151052|
|
||
| 34| 120.674449 121.984687| -0.702067 -0.749967| 0.782383 0.821533| 120.125164 121.368565|
|
||
| 35| 120.674449 121.984687| -0.702067 -0.749967| 0.782383 0.821533| 120.125164 121.368565|
|
||
| 36| 122.156137 123.442719| -0.741626 -0.795140| 0.805318 0.794768| 121.558893 122.810767|
|
||
| 37| 164.767795 165.630879| -0.759912 -0.798276| 0.959899 0.957886| 164.038356 164.866222|
|
||
| 38| 164.767795 165.630879| -0.759912 -0.798276| 0.959899 0.957886| 164.038356 164.866222|
|
||
| 39| 164.767815 165.630884| -0.759954 -0.798276| 0.959852 0.957886| 164.038372 164.866227|
|
||
| 40| 164.767815 165.630884| -0.759954 -0.798276| 0.959852 0.957886| 164.038372 164.866227|
|
||
| 41| 164.767885 165.630967| -0.760280 -0.798684| 0.960101 0.957979| 164.037940 164.865845|
|
||
| 42| 164.767885 165.630967| -0.760280 -0.798684| 0.960101 0.957979| 164.037940 164.865845|
|
||
| 43| 164.767889 165.630972| -0.760280 -0.798683| 0.960101 0.957979| 164.037944 164.865850|
|
||
| 44| 164.767889 165.630972| -0.760280 -0.798683| 0.960101 0.957979| 164.037944 164.865850|
|
||
| 45| 164.767997 165.631094| -0.760525 -0.798947| 0.960124 0.958004| 164.037799 164.865700|
|
||
| 46| 164.767997 165.631094| -0.760525 -0.798947| 0.960124 0.958004| 164.037799 164.865700|
|
||
| 47| 164.768001 165.631099| -0.760524 -0.798947| 0.960124 0.958004| 164.037803 164.865705|
|
||
| 48| 164.768001 165.631099| -0.760524 -0.798947| 0.960124 0.958004| 164.037803 164.865705|
|
||
| 49| 164.769059 165.632150| -0.759466 -0.798011| 0.959621 0.957806| 164.040260 164.867810|
|
||
| 50| 164.770012 165.633041| -0.759558 -0.798096| 0.959634 0.957832| 164.041114 164.868599|
|
||
| 51| 220.982905 222.184732| -2.220177 -2.313856| 0.867138 0.860215| 219.057706 220.194319|
|
||
| 52| 220.982905 222.184732| -2.220177 -2.313856| 0.867138 0.860215| 219.057706 220.194319|
|
||
| 53| 220.983242 222.185036| -2.227250 -2.321416| 0.867683 0.861171| 219.050694 220.185902|
|
||
| 54| 220.983242 222.185036| -2.227250 -2.321416| 0.867683 0.861171| 219.050694 220.185902|
|
||
| 55| 220.983259 222.185051| -2.227239 -2.321405| 0.867683 0.861170| 219.050721 220.185926|
|
||
| 56| 220.983259 222.185051| -2.227239 -2.321405| 0.867683 0.861170| 219.050721 220.185926|
|
||
| 57| 220.983378 222.185136| -2.220150 -2.313825| 0.867149 0.860236| 219.058178 220.194702|
|
||
| 58| 220.983378 222.185136| -2.220150 -2.313825| 0.867149 0.860236| 219.058178 220.194702|
|
||
| 59| 221.000328 222.202167| -2.215620 -2.310532| 0.859920 0.838278| 219.095071 220.265300|
|
||
| 60| 221.017796 222.219253| -2.219434 -2.312489| 0.863003 0.853239| 219.102419 220.246148|
|
||
| 61| 262.243599 263.900154| -2.713855 -2.782186| 0.891738 0.890880| 259.823552 261.421560|
|
||
| 62| 262.280934 263.940143| -2.717795 -2.831400| 0.890697 0.888217| 259.860202 261.425247|
|
||
| 63| 263.531948 264.738398| -1.715200 -1.857627| 0.928619 0.922451| 261.939181 263.024829|
|
||
| 64| 263.907773 265.080238| -1.699314 -1.767089| 0.929017 0.925818| 262.329082 263.444235|
|
||
| 65| 263.907773 265.080238| -1.699314 -1.767089| 0.929017 0.925818| 262.329082 263.444235|
|
||
| 66| 264.010097 265.181412| -1.706474 -1.774480| 0.928509 0.925287| 262.425621 263.539507|
|
||
| 67| 264.010097 265.181412| -1.706474 -1.774480| 0.928509 0.925287| 262.425621 263.539507|
|
||
| 68| 264.839530 266.028385| -1.809837 -1.910328| 0.918437 0.914711| 263.177310 264.280988|
|
||
| 69| 609.265610 609.592435| -0.945126 -0.948900| 0.966897 0.966642| 608.351770 608.675188|
|
||
| 70| 611.263795 611.591204| -1.021705 -1.026105| 0.961296 0.960982| 610.281634 610.605136|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.228457 eV
|
||
UG0W0 HOMO-LUMO gap : 0.228457 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028126 au
|
||
RPA@UG0W0 correlation energy: -0.028284 au
|
||
GM@UG0W0 total energy : -1.053980 au
|
||
GM@UG0W0 correlation energy: -0.054139 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.024085 | 0.655398 |
|
||
| 2 | 0.024191 | 0.658270 |
|
||
| 3 | 0.373324 | 10.158664 |
|
||
| 4 | 0.373585 | 10.165779 |
|
||
| 5 | 0.455414 | 12.392458 |
|
||
| 6 | 0.455637 | 12.398507 |
|
||
| 7 | 0.583656 | 15.882100 |
|
||
| 8 | 0.584740 | 15.911592 |
|
||
| 9 | 0.598552 | 16.287416 |
|
||
| 10 | 0.598552 | 16.287416 |
|
||
| 11 | 0.598653 | 16.290186 |
|
||
| 12 | 0.598653 | 16.290186 |
|
||
| 13 | 0.708783 | 19.286970 |
|
||
| 14 | 0.709852 | 19.316061 |
|
||
| 15 | 0.884228 | 24.061063 |
|
||
| 16 | 0.885307 | 24.090421 |
|
||
| 17 | 0.887684 | 24.155113 |
|
||
| 18 | 0.887684 | 24.155113 |
|
||
| 19 | 0.887805 | 24.158396 |
|
||
| 20 | 0.887805 | 24.158396 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.655398 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.636051
|
||
1A -> 4B = 0.260756
|
||
2A -> 1B = 0.649753
|
||
2A -> 3B = 0.309683
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.658270 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.634618
|
||
1A -> 3B = -0.304089
|
||
2A -> 2B = 0.651821
|
||
2A -> 4B = -0.265377
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.158664 eV f = 0.0000 <S**2> = 0.2973
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.615863
|
||
1A -> 4B = -0.136354
|
||
2A -> 1B = 0.749639
|
||
2A -> 3B = -0.185036
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.165779 eV f = 0.0000 <S**2> = 0.2852
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.760080
|
||
1A -> 3B = 0.161157
|
||
2A -> 2B = -0.612668
|
||
2A -> 4B = 0.120341
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.392458 eV f = 0.0000 <S**2> = 0.9392
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.126319
|
||
1A -> 3B = -0.653730
|
||
1A -> 5B = -0.102399
|
||
2A -> 2B = -0.441355
|
||
2A -> 4B = -0.575371
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.398507 eV f = 0.0000 <S**2> = 0.9167
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.460199
|
||
1A -> 4B = -0.545945
|
||
2A -> 1B = 0.112241
|
||
2A -> 3B = -0.668738
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.882100 eV f = 0.0000 <S**2> = 0.9348
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.410176
|
||
1A -> 10B = -0.527711
|
||
2A -> 3B = -0.358985
|
||
2A -> 5B = 0.644394
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.911592 eV f = 0.0000 <S**2> = 0.9296
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.378059
|
||
1A -> 5B = -0.625448
|
||
2A -> 4B = -0.403265
|
||
2A -> 10B = 0.541509
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.287416 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.631907
|
||
1A -> 9B = -0.278425
|
||
2A -> 6B = -0.717943
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.287416 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.278425
|
||
1A -> 9B = -0.631907
|
||
2A -> 7B = -0.717943
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290186 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.581501
|
||
1A -> 7B = -0.390692
|
||
2A -> 8B = 0.688873
|
||
2A -> 9B = -0.170992
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290186 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.390692
|
||
1A -> 7B = -0.581501
|
||
2A -> 8B = -0.170992
|
||
2A -> 9B = -0.688873
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.286970 eV f = 0.0000 <S**2> = 0.8640
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.540592
|
||
1A -> 5B = -0.416702
|
||
2A -> 4B = 0.634064
|
||
2A -> 10B = 0.359129
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.316061 eV f = 0.0000 <S**2> = 0.8644
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.654537
|
||
1A -> 10B = -0.341748
|
||
2A -> 3B = 0.523574
|
||
2A -> 5B = 0.421239
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.061063 eV f = 0.0000 <S**2> = 0.9978
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.643718
|
||
2A -> 10B = 0.751022
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.090421 eV f = 0.0000 <S**2> = 0.9974
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.768422
|
||
2A -> 5B = -0.622619
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.155113 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.660561
|
||
1A -> 7B = -0.264992
|
||
2A -> 8B = -0.702031
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.155113 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.264992
|
||
1A -> 7B = 0.660561
|
||
2A -> 9B = -0.702031
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.158396 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.615435
|
||
1A -> 9B = 0.376322
|
||
2A -> 6B = -0.678635
|
||
2A -> 7B = -0.137935
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.158396 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.376322
|
||
1A -> 9B = 0.615435
|
||
2A -> 6B = 0.137935
|
||
2A -> 7B = -0.678635
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9998417567
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.488 seconds
|
||
|
||
Total CPU time for QuAcK = 17.574 seconds
|
||
|