2683 lines
195 KiB
Plaintext
2683 lines
195 KiB
Plaintext
206 significant shell pairs computed in 0.000111 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.825963 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 7.2754455830
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------------------
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Nuclear repulsion energy = 0.1374486261
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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
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
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||
Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
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
|
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1.3970000000 1.0000000000
|
||
------------------
|
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Number of shells 20
|
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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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* 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 | -0.9935637742 | -0.6218094127 | 1.000000 |
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| 2 | -0.9992056115 | -0.6247116743 | 0.010237 |
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||
| 3 | -0.9997626250 | -0.6250578456 | 0.004157 |
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||
| 4 | -0.9998364893 | -0.6251532324 | 0.001661 |
|
||
| 5 | -0.9998473369 | -0.6251887984 | 0.000658 |
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||
| 6 | -0.9998489780 | -0.6252028610 | 0.000260 |
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||
| 7 | -0.9998492284 | -0.6252084644 | 0.000102 |
|
||
| 8 | -0.9998492668 | -0.6252106949 | 0.000040 |
|
||
| 9 | -0.9998492727 | -0.6252115811 | 0.000016 |
|
||
| 10 | -0.9998492736 | -0.6252119325 | 0.000006 |
|
||
| 11 | -0.9998492737 | -0.6252120718 | 0.000002 |
|
||
| 12 | -0.9998492737 | -0.6252121269 | 0.000001 |
|
||
| 13 | -0.9998492738 | -0.6252121487 | 0.000000 |
|
||
| 14 | -0.9998492738 | -0.6252121574 | 0.000000 |
|
||
| 15 | -0.9998492738 | -0.6252121608 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.2746783464 au
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||
One-electron a energy: -1.2746783464 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0003546598 au
|
||
Kinetic a energy: 1.0003546598 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.2750330062 au
|
||
Potential a energy: -2.2750330062 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1373804465 au
|
||
Two-electron aa energy: 0.1373804465 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7625926072 au
|
||
Hartree aa energy: 0.7625926072 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6252121608 au
|
||
Exchange a energy: -0.6252121608 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1372978999 au
|
||
Nuclear repulsion: 0.1374486261 au
|
||
UHF energy: -0.9998492738 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.514742 eV
|
||
UHF LUMO a energy: 5.930947 eV
|
||
UHF HOMOa-LUMOa gap: 19.445689 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.912475 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 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.71030105 -0.71950667 -0.00819963 -0.09011378 0.05399787
|
||
2 -0.00351692 0.00347090 -0.14994797 -0.18533901 -0.01132462
|
||
3 -0.00639696 0.00445960 1.66500620 1.96155344 0.17403904
|
||
4 -0.00255965 0.00124952 -1.28057461 -1.52439627 -0.23026206
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00002595 0.00005665 -0.06124305 0.08474726 0.54082694
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00004694 -0.00006177 0.22094133 -0.30574385 -1.95352282
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00041843 0.00049344 -0.11265886 0.16136238 1.06539696
|
||
14 0.00051786 -0.00050163 -0.01586501 -0.01759866 -0.00090438
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00051786 -0.00050163 -0.01586501 -0.01759866 -0.00090438
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00053368 -0.00048643 -0.01516729 -0.01845434 -0.00133426
|
||
20 0.00079355 -0.00055779 -0.17534864 -0.20973760 -0.01272125
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00079355 -0.00055779 -0.17534864 -0.20973760 -0.01272125
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00079209 -0.00055472 -0.17896899 -0.20522221 -0.01111217
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000695 0.00002661 -0.04003177 0.05527765 0.35293106
|
||
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 0.00000695 0.00002661 -0.04003177 0.05527765 0.35293106
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00001367 0.00005762 -0.08966139 0.12378224 0.78927549
|
||
36 0.71030193 0.71950560 -0.00819948 0.09011366 0.05399775
|
||
37 -0.00351694 -0.00347090 -0.14994798 0.18533901 -0.01132453
|
||
38 -0.00639702 -0.00445971 1.66500624 -1.96155342 0.17403817
|
||
39 -0.00255944 -0.00124927 -1.28057463 1.52439629 -0.23026121
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00002598 0.00005661 0.06124304 0.08474737 -0.54082761
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00004685 -0.00006165 -0.22094130 -0.30574423 1.95352524
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00041851 0.00049334 0.11265886 0.16136259 -1.06539847
|
||
49 0.00051786 0.00050163 -0.01586501 0.01759866 -0.00090438
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00051786 0.00050163 -0.01586501 0.01759866 -0.00090438
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00053368 0.00048643 -0.01516729 0.01845434 -0.00133425
|
||
55 0.00079355 0.00055779 -0.17534865 0.20973759 -0.01272117
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00079355 0.00055779 -0.17534865 0.20973759 -0.01272117
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00079209 0.00055473 -0.17896900 0.20522220 -0.01111210
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000697 0.00002659 0.04003176 0.05527772 -0.35293149
|
||
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 -0.00000697 0.00002659 0.04003176 0.05527772 -0.35293149
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00001370 0.00005757 0.08966138 0.12378239 -0.78927647
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09749969
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01847314
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.22802014
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.36050550
|
||
5 -0.44879425 -0.26256218 -0.46937643 -0.20919332 0.00000000
|
||
6 0.26256218 -0.44879425 0.20919332 -0.46937643 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46860935
|
||
8 1.62015772 0.94785561 1.69422538 0.75508825 0.00000000
|
||
9 -0.94785561 1.62015772 -0.75508825 1.69422538 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.68955737
|
||
11 -0.91522514 -0.53544249 -0.96587501 -0.43047453 0.00000000
|
||
12 0.53544249 -0.91522514 0.43047453 -0.96587501 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.02703024
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022965
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00004280 0.00002504 -0.00004239 -0.00001889 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022965
|
||
18 -0.00002504 0.00004280 0.00001889 -0.00004239 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00134470
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.01397660
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00017909 -0.00010478 0.00017486 0.00007793 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.01397660
|
||
24 0.00010478 -0.00017909 -0.00007793 0.00017486 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00896994
|
||
26 -0.65333047 -0.38222387 -0.68284933 -0.30433466 0.00000000
|
||
27 0.17093571 -0.29217827 0.13610260 -0.30537950 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30359480
|
||
29 -0.29217827 -0.17093571 -0.30537950 -0.13610260 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.29218758 -0.17094116 -0.30537022 -0.13609846 0.00000000
|
||
32 0.38222387 -0.65333047 0.30433466 -0.68284933 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30359480
|
||
34 0.17094116 -0.29218758 0.13609846 -0.30537022 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.67862342
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09749983
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01847317
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.22802047
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.36050586
|
||
40 -0.44880358 -0.26256764 0.46936639 0.20918884 0.00000000
|
||
41 0.26256764 -0.44880358 -0.20918884 0.46936639 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.46860850
|
||
43 1.62019138 0.94787530 -1.69418914 -0.75507210 0.00000000
|
||
44 -0.94787530 1.62019138 0.75507210 -1.69418914 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.68955428
|
||
46 -0.91524436 -0.53545373 0.96585457 0.43046542 0.00000000
|
||
47 0.53545373 -0.91524436 -0.43046542 0.96585457 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.02702861
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00022965
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00004280 -0.00002504 -0.00004239 -0.00001889 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00022965
|
||
53 0.00002504 -0.00004280 0.00001889 -0.00004239 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00134470
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.01397663
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00017909 0.00010477 0.00017486 0.00007793 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.01397663
|
||
59 -0.00010477 0.00017909 -0.00007793 0.00017486 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00896996
|
||
61 -0.65334404 -0.38223180 0.68283472 0.30432815 0.00000000
|
||
62 0.17093926 -0.29218434 -0.13609969 0.30537297 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.30359425
|
||
64 -0.29218434 -0.17093926 0.30537297 0.13609969 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.29219365 -0.17094471 0.30536369 0.13609555 0.00000000
|
||
67 0.38223180 -0.65334404 -0.30432815 0.68283472 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.30359425
|
||
69 0.17094471 -0.29219365 -0.13609555 0.30536369 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.67862217
|
||
11 12 13 14 15
|
||
1 2.06218313 2.03692358 -0.06551962 0.00000000 0.00000000
|
||
2 0.94589778 0.91245256 -0.07349986 0.00000000 0.00000000
|
||
3 -4.91014543 -4.69489326 0.27071802 0.00000000 0.00000000
|
||
4 0.62155222 0.42138161 -0.09875360 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.59366904 0.04371277
|
||
6 0.00000000 0.00000000 0.00000000 0.04371277 1.59366904
|
||
7 -0.02144182 0.00200399 1.59939938 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.05046239 -0.16595821
|
||
9 0.00000000 0.00000000 0.00000000 -0.16595821 -6.05046239
|
||
10 0.08484594 -0.01162856 -6.06269896 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.15268122 0.03161691
|
||
12 0.00000000 0.00000000 0.00000000 0.03161691 1.15268122
|
||
13 0.06402661 -0.05386724 1.13640015 0.00000000 0.00000000
|
||
14 0.04199858 0.04332388 0.00005426 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00027467 -0.00000753
|
||
17 0.04199858 0.04332388 0.00005426 0.00000000 0.00000000
|
||
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52 0.00000000 0.00000000 0.05734947 0.90128509 0.09333156
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.02794175 0.43912314 0.04547291
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56 0.00000000 -0.00000000 0.50705572 -0.03226435 -0.30761109
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57 -0.08317456 -0.41707225 0.00000000 -0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.02794175 -0.43912314 -0.04547291
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59 0.41707225 -0.08317456 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 -0.00005676 -0.00028464 0.00000000 0.00000000 0.00000000
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62 0.00012729 -0.00002539 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.00000016 -0.00000244 -0.00000026
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64 -0.00002539 -0.00012729 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 -0.00000282 0.00000018 0.00000174
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66 -0.00002466 -0.00012368 0.00000000 0.00000000 0.00000000
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67 0.00028464 -0.00005676 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000016 0.00000244 0.00000026
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69 0.00012368 -0.00002466 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 0.14402446 0.17955346
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2 0.00000000 0.00000000 0.00000000 -0.06533958 -0.08266488
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3 0.00000000 0.00000000 0.00000000 -0.04307083 -0.04847350
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4 0.00000000 0.00000000 0.00000000 -0.05756934 -0.07649093
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5 0.00000000 0.00029665 -0.00036511 0.00000000 0.00000000
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6 0.00000000 -0.00036511 -0.00029665 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.00195521 -0.00996265
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8 0.00000000 -0.00064017 0.00078792 0.00000000 0.00000000
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9 0.00000000 0.00078792 0.00064017 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00283954 0.02338296
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11 0.00000000 0.00016366 -0.00020144 0.00000000 0.00000000
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12 0.00000000 -0.00020144 -0.00016366 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.00000000 -0.00063393 -0.00632410
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14 -0.89023177 -0.00000000 -0.00000000 0.43482743 -0.43007493
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15 -0.17546587 -0.00000000 -0.00000000 0.00000000 0.00000000
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17 0.89023177 0.00000000 0.00000000 0.43482743 -0.43007493
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18 -0.00000000 0.67746393 0.55043064 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 -0.86298437 0.86829883
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20 0.43373781 0.00000000 0.00000000 -0.21180347 0.20926483
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21 0.08549030 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.26818101 -0.33007422 0.00000000 0.00000000
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23 -0.43373781 -0.00000000 -0.00000000 -0.21180347 0.20926483
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24 0.00000000 -0.33007422 -0.26818101 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.42077337 -0.42379506
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26 0.00000000 0.00020688 -0.00025462 0.00000000 0.00000000
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27 0.00000000 -0.00011387 -0.00009252 0.00000000 0.00000000
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28 0.00000244 0.00000000 0.00000000 -0.00030385 -0.00348385
|
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29 0.00000000 0.00009252 -0.00011387 0.00000000 0.00000000
|
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30 0.00000048 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00009528 -0.00011727 0.00000000 0.00000000
|
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32 0.00000000 -0.00025462 -0.00020688 0.00000000 0.00000000
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33 -0.00000244 0.00000000 0.00000000 -0.00030385 -0.00348385
|
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34 0.00000000 -0.00011727 -0.00009528 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 -0.00052322 -0.00804383
|
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36 0.00000000 0.00000000 0.00000000 0.14395034 -0.17961296
|
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37 0.00000000 0.00000000 0.00000000 -0.06530544 0.08269186
|
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38 0.00000000 0.00000000 0.00000000 -0.04305083 0.04849130
|
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39 0.00000000 0.00000000 0.00000000 -0.05753776 0.07651471
|
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40 0.00000000 -0.00030157 0.00037117 0.00000000 0.00000000
|
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41 0.00000000 0.00037117 0.00030157 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00195111 -0.00996343
|
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43 0.00000000 0.00065050 -0.00080063 0.00000000 0.00000000
|
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44 0.00000000 -0.00080063 -0.00065050 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.00000000 -0.00282996 0.02338405
|
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46 0.00000000 -0.00016647 0.00020489 0.00000000 0.00000000
|
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47 0.00000000 0.00020489 0.00016647 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00063132 -0.00632436
|
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49 0.54677462 -0.00000000 0.00000000 0.43500499 0.42989534
|
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50 0.10776999 0.00000000 -0.00000000 0.00000000 0.00000000
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51 -0.00000000 -0.54089936 0.66573295 0.00000000 0.00000000
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52 -0.54677462 0.00000000 -0.00000000 0.43500499 0.42989534
|
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53 -0.00000000 0.66573294 0.54089936 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 -0.86334286 -0.86794239
|
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55 -0.26639901 0.00000000 -0.00000000 -0.21188987 -0.20917735
|
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56 -0.05250759 -0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.26353722 -0.32435869 0.00000000 0.00000000
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58 0.26639901 -0.00000000 0.00000000 -0.21188987 -0.20917735
|
||
59 0.00000000 -0.32435869 -0.26353722 0.00000000 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.42094835 0.42362126
|
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61 0.00000000 -0.00021008 0.00025857 0.00000000 0.00000000
|
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62 0.00000000 0.00011564 0.00009395 0.00000000 0.00000000
|
||
63 0.00000151 0.00000000 0.00000000 0.00030242 -0.00348396
|
||
64 0.00000000 -0.00009395 0.00011564 0.00000000 0.00000000
|
||
65 0.00000030 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00009667 0.00011898 0.00000000 0.00000000
|
||
67 0.00000000 0.00025857 0.00021008 0.00000000 0.00000000
|
||
68 -0.00000151 0.00000000 0.00000000 0.00030242 -0.00348396
|
||
69 0.00000000 0.00011898 0.00009667 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00051994 -0.00804399
|
||
61 62 63 64 65
|
||
1 10.31494821 -10.28117635 2.20887046 0.00000000 0.00000000
|
||
2 -2.34658314 2.32536032 -0.46679994 0.00000000 0.00000000
|
||
3 -6.78934865 6.80827975 -1.51862941 0.00000000 0.00000000
|
||
4 -2.75641875 2.70105586 -0.56071975 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.96550762 -0.09188736
|
||
6 0.00000000 0.00000000 0.00000000 0.09188736 0.96550762
|
||
7 0.17008114 0.17571148 -0.92942590 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.38539518 0.60769807
|
||
9 0.00000000 0.00000000 0.00000000 -0.60769807 -6.38539518
|
||
10 -1.24344019 -1.28693781 6.20391374 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.47185863 -0.04490679
|
||
12 0.00000000 0.00000000 0.00000000 0.04490679 0.47185863
|
||
13 0.07169726 0.07312234 -0.45481740 0.00000000 0.00000000
|
||
14 -0.41021226 0.40277455 -0.09479954 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00017987 -0.00001712
|
||
17 -0.41021226 0.40277455 -0.09479954 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00001712 0.00017987
|
||
19 -0.39880886 0.41545500 -0.09398272 0.00000000 0.00000000
|
||
20 0.67520889 -0.66945971 0.15546026 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00014333 0.00001364
|
||
23 0.67520889 -0.66945971 0.15546026 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00001364 -0.00014333
|
||
25 0.66506605 -0.68078840 0.15445513 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.58100460 -0.34080421
|
||
27 0.00000000 0.00000000 0.00000000 0.15241228 1.60147394
|
||
28 0.31991713 0.33138058 -1.55872129 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.60147394 -0.15241228
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.60145417 -0.15241040
|
||
32 0.00000000 0.00000000 0.00000000 0.34080421 3.58100460
|
||
33 0.31991713 0.33138058 -1.55872129 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.15241040 1.60145417
|
||
35 0.71353890 0.73894170 -3.48568135 0.00000000 0.00000000
|
||
36 10.31659337 10.27953203 2.20884163 0.00000000 0.00000000
|
||
37 -2.34695515 -2.32498616 -0.46679371 0.00000000 0.00000000
|
||
38 -6.79043825 -6.80719760 -1.51860980 0.00000000 0.00000000
|
||
39 -2.75685090 -2.70061640 -0.56071242 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.96557189 -0.09189348
|
||
41 0.00000000 0.00000000 0.00000000 0.09189348 0.96557189
|
||
42 -0.17005420 0.17574039 0.92943007 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.38581892 0.60773840
|
||
44 0.00000000 0.00000000 0.00000000 -0.60773840 -6.38581892
|
||
45 1.24324183 -1.28714798 -6.20394007 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.47189007 -0.04490978
|
||
47 0.00000000 0.00000000 0.00000000 0.04490978 0.47189007
|
||
48 -0.07168615 0.07313464 0.45481950 0.00000000 0.00000000
|
||
49 -0.41027673 -0.40270917 -0.09479836 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00017985 0.00001712
|
||
52 -0.41027673 -0.40270917 -0.09479836 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00001712 -0.00017985
|
||
54 -0.39887537 -0.41539145 -0.09398148 0.00000000 0.00000000
|
||
55 0.67531604 0.66935211 0.15545830 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00014332 -0.00001364
|
||
58 0.67531604 0.66935211 0.15545830 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00001364 0.00014332
|
||
60 0.66517503 0.68068241 0.15445311 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.58124208 -0.34082682
|
||
62 0.00000000 0.00000000 0.00000000 0.15242239 1.60158015
|
||
63 -0.31986599 0.33143458 1.55872783 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.60158015 -0.15242239
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.60156037 -0.15242050
|
||
67 0.00000000 0.00000000 0.00000000 0.34082681 3.58124208
|
||
68 -0.31986599 0.33143458 1.55872783 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.15242050 1.60156037
|
||
70 -0.71342488 0.73906216 3.48569596 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.21696922 54.12440364 54.22195160
|
||
2 0.00000000 0.00000000 0.43228520 -26.24625345 -26.26419409
|
||
3 0.00000000 0.00000000 1.58457156 -31.86261054 -32.02800757
|
||
4 0.00000000 0.00000000 0.52709614 -15.26725640 -15.17829623
|
||
5 -0.86266775 -0.45606241 0.00000000 0.00000000 0.00000000
|
||
6 -0.45606241 0.86266775 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.00854273 -0.06408908 0.10017788
|
||
8 5.68880652 3.00747398 0.00000000 0.00000000 0.00000000
|
||
9 3.00747398 -5.68880652 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.47140864 0.23766552 -0.37298089
|
||
11 -0.42206378 -0.22313043 0.00000000 0.00000000 0.00000000
|
||
12 -0.22313043 0.42206378 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.50244342 -0.05821006 0.08366958
|
||
14 0.00000000 0.00000000 0.10094516 3.50571716 3.51556075
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00015899 0.00008405 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.10094516 3.50571716 3.51556075
|
||
18 0.00008405 -0.00015899 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.10901080 3.51340303 3.50608488
|
||
20 0.00000000 0.00000000 -0.16291262 3.27232268 3.27938539
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00012679 -0.00006703 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.16291262 3.27232268 3.27938539
|
||
24 -0.00006703 0.00012679 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.16989092 3.25904636 3.29559231
|
||
26 -3.18832432 -1.68555608 0.00000000 0.00000000 0.00000000
|
||
27 -0.75380359 1.42586198 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.61132567 -0.04576292 0.07309445
|
||
29 -1.42586198 -0.75380360 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.42587915 -0.75381267 0.00000000 0.00000000 0.00000000
|
||
32 -1.68555608 3.18832432 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.61132567 -0.04576292 0.07309445
|
||
34 -0.75381267 1.42587915 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.60418239 -0.10459142 0.16617471
|
||
36 0.00000000 0.00000000 2.21696740 54.12456227 -54.22179328
|
||
37 0.00000000 0.00000000 -0.43228464 -26.24633029 26.26411732
|
||
38 0.00000000 0.00000000 -1.58457066 -31.86270424 32.02791437
|
||
39 0.00000000 0.00000000 -0.52709552 -15.26730081 15.17825157
|
||
40 0.86261107 0.45603244 0.00000000 0.00000000 0.00000000
|
||
41 0.45603244 -0.86261107 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.00853846 0.06408879 0.10017807
|
||
43 -5.68843157 -3.00727575 0.00000000 0.00000000 0.00000000
|
||
44 -3.00727575 5.68843157 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.47137990 -0.23766444 -0.37298157
|
||
46 0.42203608 0.22311578 0.00000000 0.00000000 0.00000000
|
||
47 0.22311578 -0.42203608 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.50244134 0.05820981 0.08366975
|
||
49 0.00000000 0.00000000 -0.10094512 3.50572744 -3.51555049
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00015900 0.00008406 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.10094512 3.50572744 -3.51555049
|
||
53 0.00008406 -0.00015900 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.10901076 3.51341328 -3.50607461
|
||
55 0.00000000 0.00000000 0.16291256 3.27233227 -3.27937582
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00012680 -0.00006704 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.16291256 3.27233227 -3.27937582
|
||
59 -0.00006704 0.00012680 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.16989086 3.25905600 -3.29558278
|
||
61 3.18811403 1.68544491 0.00000000 0.00000000 0.00000000
|
||
62 0.75375388 -1.42576794 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.61131843 0.04576271 0.07309458
|
||
64 1.42576794 0.75375388 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.42578511 0.75376296 0.00000000 0.00000000 0.00000000
|
||
67 1.68544491 -3.18811403 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.61131843 0.04576271 0.07309458
|
||
69 0.75376296 -1.42578511 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.60416622 0.10459094 0.16617501
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49528418 -0.53386515 0.07847288 -0.02542033 -0.04707001
|
||
2 -0.01553233 -0.01322542 -0.23718438 -0.27208978 0.03474933
|
||
3 0.55631085 0.54519121 1.94766339 2.26414098 -0.30039305
|
||
4 -0.60318677 -0.63295764 -1.14780400 -1.41670665 0.26477920
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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1 9.99294483 -10.13954241 -3.34579989 0.00000000 0.00000000
|
||
2 -2.27270683 2.29233610 0.72424375 0.00000000 0.00000000
|
||
3 -6.55658805 6.69423715 2.26148204 0.00000000 0.00000000
|
||
4 -2.67605439 2.66955053 0.86575873 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.95246114 0.09389944
|
||
6 0.00000000 0.00000000 0.00000000 -0.09389944 -0.95246114
|
||
7 0.26921973 0.22553855 0.89252683 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 6.34532064 -0.62556049
|
||
9 0.00000000 0.00000000 0.00000000 0.62556049 6.34532064
|
||
10 -1.91865624 -1.61736166 -5.98995545 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.46827513 0.04616542
|
||
12 0.00000000 0.00000000 0.00000000 -0.04616542 -0.46827513
|
||
13 0.12130495 0.09888600 0.44070594 0.00000000 0.00000000
|
||
14 -0.39792796 0.39795674 0.14042145 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00017776 0.00001752
|
||
17 -0.39792796 0.39795674 0.14042145 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00001752 -0.00017776
|
||
19 -0.38689838 0.40994439 0.13838358 0.00000000 0.00000000
|
||
20 0.64694863 -0.65327974 -0.22771878 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00014100 -0.00001390
|
||
23 0.64694863 -0.65327974 -0.22771878 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00001390 0.00014100
|
||
25 0.63714463 -0.66403633 -0.22561972 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -3.56070178 0.35103574
|
||
27 0.00000000 0.00000000 0.00000000 -0.15698796 -1.59239424
|
||
28 0.48975501 0.41380128 1.50505113 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.59239424 0.15698796
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.59237509 0.15698607
|
||
32 0.00000000 0.00000000 0.00000000 -0.35103574 -3.56070178
|
||
33 0.48975501 0.41380128 1.50505113 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.15698607 -1.59237509
|
||
35 1.09337712 0.92333375 3.36586833 0.00000000 0.00000000
|
||
36 9.99457306 10.13795798 -3.34574222 0.00000000 0.00000000
|
||
37 -2.27307479 -2.29197557 0.72423102 0.00000000 0.00000000
|
||
38 -6.55766331 -6.69319790 2.26144343 0.00000000 0.00000000
|
||
39 -2.67648294 -2.66912608 0.86574381 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.95253499 0.09390672
|
||
41 0.00000000 0.00000000 0.00000000 -0.09390672 -0.95253499
|
||
42 -0.26918573 0.22558560 -0.89253042 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 6.34581106 -0.62560884
|
||
44 0.00000000 0.00000000 0.00000000 0.62560884 6.34581106
|
||
45 1.91841089 -1.61769525 5.98997773 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.46831147 0.04616901
|
||
47 0.00000000 0.00000000 0.00000000 -0.04616901 -0.46831147
|
||
48 -0.12129018 0.09890737 -0.44070780 0.00000000 0.00000000
|
||
49 -0.39799190 -0.39789369 0.14041913 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00017774 -0.00001752
|
||
52 -0.39799190 -0.39789369 0.14041913 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00001752 0.00017774
|
||
54 -0.38696425 -0.40988308 0.13838116 0.00000000 0.00000000
|
||
55 0.64705359 0.65317723 -0.22771498 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00014099 0.00001390
|
||
58 0.64705359 0.65317723 -0.22771498 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00001390 -0.00014099
|
||
60 0.63725133 0.66393537 -0.22561583 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.56097679 0.35106285
|
||
62 0.00000000 0.00000000 0.00000000 -0.15700008 -1.59251724
|
||
63 -0.48969215 0.41388632 -1.50505663 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.59251724 0.15700008
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.59249809 0.15699819
|
||
67 0.00000000 0.00000000 0.00000000 -0.35106285 -3.56097679
|
||
68 -0.48969215 0.41388632 -1.50505663 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.15699819 -1.59249809
|
||
70 -1.09323686 0.92352364 -3.36588064 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.75348053 54.12616829 54.22374267
|
||
2 0.00000000 0.00000000 -0.55268388 -26.24645194 -26.26440229
|
||
3 0.00000000 0.00000000 -1.93491170 -31.86293798 -32.02834609
|
||
4 0.00000000 0.00000000 -0.66932245 -15.26788260 -15.17894116
|
||
5 0.84532405 0.46125405 0.00000000 0.00000000 0.00000000
|
||
6 0.46125404 -0.84532405 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.98510481 -0.06408203 0.10016359
|
||
8 -5.61510221 -3.06390030 0.00000000 0.00000000 0.00000000
|
||
9 -3.06390030 5.61510221 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.35627557 0.23765019 -0.37295041
|
||
11 0.41604072 0.22701409 0.00000000 0.00000000 0.00000000
|
||
12 0.22701409 -0.41604072 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.49423266 -0.05820360 0.08365667
|
||
14 0.00000000 0.00000000 -0.12237275 3.50562146 3.51546727
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00015551 -0.00008485 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.12237275 3.50562146 3.51546727
|
||
18 -0.00008485 0.00015551 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.13097786 3.51331130 3.50598747
|
||
20 0.00000000 0.00000000 0.19602084 3.27208133 3.27914710
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00012361 0.00006745 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.19602084 3.27208133 3.27914710
|
||
24 0.00006745 -0.00012361 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.20348295 3.25880443 3.29535243
|
||
26 3.14893796 1.71822909 0.00000000 0.00000000 0.00000000
|
||
27 0.76841541 -1.40824787 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.58305893 -0.04576092 0.07309054
|
||
29 1.40824787 0.76841541 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.40826437 0.76842442 0.00000000 0.00000000 0.00000000
|
||
32 1.71822909 -3.14893796 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.58305893 -0.04576092 0.07309054
|
||
34 0.76842442 -1.40826437 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.54106268 -0.10458715 0.16616546
|
||
36 0.00000000 0.00000000 -2.75347484 54.12633288 -54.22357839
|
||
37 0.00000000 0.00000000 0.55268243 -26.24653166 26.26432263
|
||
38 0.00000000 0.00000000 1.93490829 -31.86303520 32.02824939
|
||
39 0.00000000 0.00000000 0.66932079 -15.26792867 15.17889482
|
||
40 -0.84525937 -0.46121875 0.00000000 0.00000000 0.00000000
|
||
41 -0.46121875 0.84525937 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.98510015 0.06408173 0.10016378
|
||
43 5.61467120 3.06366511 0.00000000 0.00000000 0.00000000
|
||
44 3.06366511 -5.61467120 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.35624399 -0.23764906 -0.37295112
|
||
46 -0.41600892 -0.22699673 0.00000000 0.00000000 0.00000000
|
||
47 -0.22699673 0.41600892 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.49423038 0.05820335 0.08365685
|
||
49 0.00000000 0.00000000 0.12237254 3.50563213 -3.51545663
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00015553 -0.00008486 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.12237254 3.50563213 -3.51545663
|
||
53 -0.00008486 0.00015553 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.13097767 3.51332194 -3.50597680
|
||
55 0.00000000 0.00000000 -0.19602053 3.27209128 -3.27913717
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00012362 0.00006746 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.19602053 3.27209128 -3.27913717
|
||
59 0.00006746 -0.00012362 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.20348265 3.25881444 -3.29534254
|
||
61 -3.14869609 -1.71809711 0.00000000 0.00000000 0.00000000
|
||
62 -0.76835639 1.40813970 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.58305097 0.04576070 0.07309068
|
||
64 -1.40813970 -0.76835639 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.40815621 -0.76836539 0.00000000 0.00000000 0.00000000
|
||
67 -1.71809711 3.14869609 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.58305097 0.04576070 0.07309068
|
||
69 -0.76836539 1.40815621 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.54104490 0.10458665 0.16616577
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50325983
|
||
2 -0.49665762
|
||
3 0.21795827
|
||
4 0.26515383
|
||
5 0.46356187
|
||
6 0.47644202
|
||
7 0.47644202
|
||
8 0.48029903
|
||
9 0.48029903
|
||
10 0.51456462
|
||
11 1.12563879
|
||
12 1.12731562
|
||
13 1.79623723
|
||
14 1.82241288
|
||
15 1.82241288
|
||
16 1.82875535
|
||
17 1.82875535
|
||
18 1.87659243
|
||
19 2.06817008
|
||
20 2.06817008
|
||
21 2.06819562
|
||
22 2.06819562
|
||
23 2.06819648
|
||
24 2.06819648
|
||
25 2.06821059
|
||
26 2.06821059
|
||
27 2.06923798
|
||
28 2.07090052
|
||
29 3.05676905
|
||
30 3.05916997
|
||
31 4.40008231
|
||
32 4.42760812
|
||
33 4.42760812
|
||
34 4.43412049
|
||
35 4.43412049
|
||
36 4.48277096
|
||
37 6.05509638
|
||
38 6.05509638
|
||
39 6.05509701
|
||
40 6.05509701
|
||
41 6.05509913
|
||
42 6.05509913
|
||
43 6.05509930
|
||
44 6.05509930
|
||
45 6.05510254
|
||
46 6.05510254
|
||
47 6.05510270
|
||
48 6.05510270
|
||
49 6.05513843
|
||
50 6.05516750
|
||
51 8.12096231
|
||
52 8.12096231
|
||
53 8.12097147
|
||
54 8.12097147
|
||
55 8.12097193
|
||
56 8.12097193
|
||
57 8.12097434
|
||
58 8.12097434
|
||
59 8.12154315
|
||
60 8.12205205
|
||
61 9.63652199
|
||
62 9.63792482
|
||
63 9.68710998
|
||
64 9.69869991
|
||
65 9.69869991
|
||
66 9.70189293
|
||
67 9.70189293
|
||
68 9.72990995
|
||
69 22.39352762
|
||
70 22.45496390
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.03353282
|
||
2 0.06030066
|
||
3 0.34009507
|
||
4 0.36568845
|
||
5 0.53010137
|
||
6 0.54269729
|
||
7 0.54269729
|
||
8 0.54672389
|
||
9 0.54672389
|
||
10 0.58376709
|
||
11 1.22041831
|
||
12 1.22259108
|
||
13 1.86592926
|
||
14 1.89140638
|
||
15 1.89140638
|
||
16 1.89758349
|
||
17 1.89758349
|
||
18 1.94410340
|
||
19 2.11298044
|
||
20 2.11298044
|
||
21 2.11299706
|
||
22 2.11299706
|
||
23 2.11299772
|
||
24 2.11299772
|
||
25 2.11300156
|
||
26 2.11300156
|
||
27 2.11409363
|
||
28 2.11572443
|
||
29 3.13241128
|
||
30 3.13487025
|
||
31 4.44881712
|
||
32 4.47587807
|
||
33 4.47587807
|
||
34 4.48227788
|
||
35 4.48227788
|
||
36 4.53014862
|
||
37 6.08681285
|
||
38 6.08681285
|
||
39 6.08681302
|
||
40 6.08681302
|
||
41 6.08681554
|
||
42 6.08681554
|
||
43 6.08681571
|
||
44 6.08681571
|
||
45 6.08681943
|
||
46 6.08681943
|
||
47 6.08681960
|
||
48 6.08681960
|
||
49 6.08685509
|
||
50 6.08688223
|
||
51 8.16512637
|
||
52 8.16512637
|
||
53 8.16513452
|
||
54 8.16513452
|
||
55 8.16513490
|
||
56 8.16513490
|
||
57 8.16513625
|
||
58 8.16513625
|
||
59 8.16570751
|
||
60 8.16620463
|
||
61 9.69722714
|
||
62 9.69877462
|
||
63 9.73159163
|
||
64 9.74178192
|
||
65 9.74178192
|
||
66 9.74493895
|
||
67 9.74493895
|
||
68 9.77375883
|
||
69 22.40553731
|
||
70 22.46699343
|
||
|
||
Total CPU time for UHF = 1.220 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.503 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 | 0.731736 | 19.911549 |
|
||
| 2 | 0.736432 | 20.039342 |
|
||
| 3 | 0.792970 | 21.577805 |
|
||
| 4 | 0.797308 | 21.695867 |
|
||
| 5 | 0.977905 | 26.610143 |
|
||
| 6 | 0.977905 | 26.610143 |
|
||
| 7 | 0.978314 | 26.621291 |
|
||
| 8 | 0.978314 | 26.621291 |
|
||
| 9 | 0.978566 | 26.628137 |
|
||
| 10 | 0.984678 | 26.794455 |
|
||
| 11 | 1.040212 | 28.305620 |
|
||
| 12 | 1.040212 | 28.305620 |
|
||
| 13 | 1.044095 | 28.411267 |
|
||
| 14 | 1.044095 | 28.411267 |
|
||
| 15 | 1.059895 | 28.841207 |
|
||
| 16 | 1.061849 | 28.894371 |
|
||
| 17 | 1.626811 | 44.267770 |
|
||
| 18 | 1.626892 | 44.269975 |
|
||
| 19 | 1.703268 | 46.348293 |
|
||
| 20 | 1.703361 | 46.350811 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.694397 0.912475| 0.013904 -0.684659| 0.964751 0.984289| -13.680984 0.238573|
|
||
| 2| -13.514742 1.640864| 0.008134 -0.814276| 0.964459 0.981126| -13.506897 0.841957|
|
||
| 3| 5.930947 9.254458| -0.145876 -1.047593| 0.994327 0.968312| 5.785898 8.240061|
|
||
| 4| 7.215203 9.950890| -0.137390 -0.908547| 0.994871 0.971465| 7.078518 9.068268|
|
||
| 5| 12.614161 14.424793| -0.272743 -0.567876| 0.991075 0.978084| 12.343852 13.869363|
|
||
| 6| 12.964648 14.767545| -0.280811 -0.562670| 0.990914 0.978930| 12.686388 14.216731|
|
||
| 7| 12.964648 14.767545| -0.280811 -0.562670| 0.990914 0.978930| 12.686388 14.216731|
|
||
| 8| 13.069602 14.877115| -0.284139 -0.567734| 0.990803 0.978688| 12.788076 14.321480|
|
||
| 9| 13.069602 14.877115| -0.284139 -0.567734| 0.990803 0.978688| 12.788076 14.321480|
|
||
| 10| 14.002017 15.885112| -0.315918 -0.644149| 0.989689 0.972960| 13.689356 15.258380|
|
||
| 11| 30.630192 33.209274| -0.536922 -0.429428| 0.816913 0.616845| 30.191573 32.944383|
|
||
| 12| 30.675820 33.268398| -0.547907 -0.451247| 0.827741 0.635761| 30.222295 32.981512|
|
||
| 13| 48.878105 50.774521| -0.803052 -0.970131| 0.942568 0.928358| 48.121174 49.873893|
|
||
| 14| 49.590380 51.467789| -0.840788 -1.032214| 0.948944 0.933169| 48.792519 50.504559|
|
||
| 15| 49.590380 51.467789| -0.840788 -1.032214| 0.948944 0.933169| 48.792519 50.504559|
|
||
| 16| 49.762968 51.635877| -0.849694 -1.044300| 0.948008 0.932265| 48.957451 50.662311|
|
||
| 17| 49.762968 51.635877| -0.849694 -1.044300| 0.948008 0.932265| 48.957451 50.662311|
|
||
| 18| 51.064681 52.901748| -0.910596 -1.281083| 0.814553 0.694574| 50.322953 52.011941|
|
||
| 19| 56.277774 57.497126| -0.572116 -0.662165| 0.939826 0.944681| 55.740085 56.871591|
|
||
| 20| 56.277774 57.497126| -0.572116 -0.662165| 0.939826 0.944681| 55.740085 56.871591|
|
||
| 21| 56.278469 57.497579| -0.555274 -0.655210| 0.955837 0.951076| 55.747717 56.874425|
|
||
| 22| 56.278469 57.497579| -0.555274 -0.655210| 0.955837 0.951076| 55.747717 56.874425|
|
||
| 23| 56.278493 57.497597| -0.554996 -0.654913| 0.955820 0.951056| 55.748016 56.874738|
|
||
| 24| 56.278493 57.497597| -0.554996 -0.654913| 0.955820 0.951056| 55.748016 56.874738|
|
||
| 25| 56.278877 57.497701| -0.567152 -0.658334| 0.940894 0.944890| 55.745247 56.875648|
|
||
| 26| 56.278877 57.497701| -0.567152 -0.658334| 0.940894 0.944890| 55.745247 56.875648|
|
||
| 27| 56.306833 57.527418| -0.581957 -0.662858| 0.922311 0.940574| 55.770087 56.903951|
|
||
| 28| 56.352074 57.571794| -0.572475 -0.658136| 0.930041 0.941233| 55.819648 56.952335|
|
||
| 29| 83.178923 85.237253| 0.436084 0.280866| 0.726094 0.720891| 83.495561 85.439726|
|
||
| 30| 83.244255 85.304165| 0.460608 0.295427| 0.723345 0.714273| 83.577433 85.515180|
|
||
| 31| 119.732338 121.058480| -0.635315 -0.670952| 0.859150 0.892887| 119.186507 120.459395|
|
||
| 32| 120.481354 121.794846| -0.716729 -0.760334| 0.746266 0.801971| 119.946483 121.185080|
|
||
| 33| 120.481354 121.794846| -0.716729 -0.760334| 0.746266 0.801971| 119.946483 121.185080|
|
||
| 34| 120.658564 121.968994| -0.730577 -0.742371| 0.736959 0.790420| 120.120159 121.382209|
|
||
| 35| 120.658564 121.968994| -0.730577 -0.742371| 0.736959 0.790420| 120.120159 121.382209|
|
||
| 36| 121.982411 123.271623| -0.728651 -0.777649| 0.810901 0.787394| 121.391548 122.659306|
|
||
| 37| 164.767565 165.630614| -0.759623 -0.797977| 0.959918 0.957900| 164.038390 164.866232|
|
||
| 38| 164.767565 165.630614| -0.759623 -0.797977| 0.959918 0.957900| 164.038390 164.866232|
|
||
| 39| 164.767582 165.630619| -0.759653 -0.797977| 0.959874 0.957900| 164.038410 164.866237|
|
||
| 40| 164.767582 165.630619| -0.759653 -0.797977| 0.959874 0.957900| 164.038410 164.866237|
|
||
| 41| 164.767640 165.630687| -0.759962 -0.798364| 0.960109 0.957988| 164.037993 164.865865|
|
||
| 42| 164.767640 165.630687| -0.759962 -0.798364| 0.960109 0.957988| 164.037993 164.865865|
|
||
| 43| 164.767644 165.630692| -0.759963 -0.798364| 0.960109 0.957988| 164.037997 164.865870|
|
||
| 44| 164.767644 165.630692| -0.759963 -0.798364| 0.960109 0.957988| 164.037997 164.865870|
|
||
| 45| 164.767733 165.630793| -0.760209 -0.798628| 0.960131 0.958011| 164.037832 164.865699|
|
||
| 46| 164.767733 165.630793| -0.760209 -0.798628| 0.960131 0.958011| 164.037832 164.865699|
|
||
| 47| 164.767737 165.630798| -0.760209 -0.798628| 0.960131 0.958011| 164.037837 164.865704|
|
||
| 48| 164.767737 165.630798| -0.760209 -0.798628| 0.960131 0.958011| 164.037837 164.865704|
|
||
| 49| 164.768709 165.631764| -0.759188 -0.797720| 0.959542 0.957792| 164.040236 164.867714|
|
||
| 50| 164.769500 165.632502| -0.759261 -0.797794| 0.959525 0.957827| 164.040970 164.868353|
|
||
| 51| 220.982640 222.184405| -2.219598 -2.313133| 0.867331 0.860409| 219.057514 220.194164|
|
||
| 52| 220.982640 222.184405| -2.219598 -2.313133| 0.867331 0.860409| 219.057514 220.194164|
|
||
| 53| 220.982889 222.184627| -2.226631 -2.320728| 0.867826 0.861336| 219.050562 220.185700|
|
||
| 54| 220.982889 222.184627| -2.226631 -2.320728| 0.867826 0.861336| 219.050562 220.185700|
|
||
| 55| 220.982902 222.184638| -2.226622 -2.320720| 0.867826 0.861336| 219.050582 220.185718|
|
||
| 56| 220.982902 222.184638| -2.226622 -2.320720| 0.867826 0.861336| 219.050582 220.185718|
|
||
| 57| 220.982968 222.184675| -2.219557 -2.313084| 0.867338 0.860421| 219.057861 220.194447|
|
||
| 58| 220.982968 222.184675| -2.219557 -2.313084| 0.867338 0.860421| 219.057861 220.194447|
|
||
| 59| 220.998446 222.200219| -2.215394 -2.306051| 0.860459 0.844641| 219.092189 220.252434|
|
||
| 60| 221.012294 222.213747| -2.218677 -2.310617| 0.864829 0.853833| 219.093517 220.240867|
|
||
| 61| 262.223120 263.874991| -2.703781 -2.768014| 0.892698 0.891775| 259.809461 261.406546|
|
||
| 62| 262.261293 263.917100| -2.710761 -2.819291| 0.891617 0.889117| 259.844332 261.410422|
|
||
| 63| 263.599689 264.810096| -1.731053 -1.877568| 0.927958 0.921792| 261.993345 263.079368|
|
||
| 64| 263.915067 265.087388| -1.699717 -1.767507| 0.928937 0.925741| 262.336136 263.451135|
|
||
| 65| 263.915067 265.087388| -1.699717 -1.767507| 0.928937 0.925741| 262.336136 263.451135|
|
||
| 66| 264.001954 265.173295| -1.705796 -1.773782| 0.928498 0.925281| 262.418125 263.532049|
|
||
| 67| 264.001954 265.173295| -1.705796 -1.773782| 0.928498 0.925281| 262.418125 263.532049|
|
||
| 68| 264.764336 265.957524| -1.812724 -1.917923| 0.919537 0.915447| 263.097469 264.201768|
|
||
| 69| 609.358924 609.685725| -0.949952 -0.953765| 0.966550 0.966291| 608.440749 608.764110|
|
||
| 70| 611.030691 611.358031| -1.013834 -1.018170| 0.961888 0.961580| 610.055495 610.378978|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.238573 eV
|
||
UG0W0 HOMO-LUMO gap : 0.238573 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028130 au
|
||
RPA@UG0W0 correlation energy: -0.028281 au
|
||
GM@UG0W0 total energy : -1.053984 au
|
||
GM@UG0W0 correlation energy: -0.054135 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.024129 | 0.656592 |
|
||
| 2 | 0.024215 | 0.658924 |
|
||
| 3 | 0.375158 | 10.208582 |
|
||
| 4 | 0.375430 | 10.215959 |
|
||
| 5 | 0.455014 | 12.381570 |
|
||
| 6 | 0.455194 | 12.386465 |
|
||
| 7 | 0.584485 | 15.904658 |
|
||
| 8 | 0.585393 | 15.929353 |
|
||
| 9 | 0.598575 | 16.288069 |
|
||
| 10 | 0.598575 | 16.288069 |
|
||
| 11 | 0.598655 | 16.290237 |
|
||
| 12 | 0.598655 | 16.290237 |
|
||
| 13 | 0.708805 | 19.287571 |
|
||
| 14 | 0.709888 | 19.317039 |
|
||
| 15 | 0.885156 | 24.086315 |
|
||
| 16 | 0.885983 | 24.108839 |
|
||
| 17 | 0.889400 | 24.201816 |
|
||
| 18 | 0.889400 | 24.201816 |
|
||
| 19 | 0.889495 | 24.204386 |
|
||
| 20 | 0.889495 | 24.204386 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.656592 eV f = 0.0000 <S**2> = 0.0031
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.637470
|
||
1A -> 4B = -0.260911
|
||
2A -> 1B = -0.648033
|
||
2A -> 3B = 0.310260
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.658924 eV f = 0.0000 <S**2> = 1.9969
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.634034
|
||
1A -> 3B = -0.305027
|
||
2A -> 2B = -0.652043
|
||
2A -> 4B = 0.265197
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 10.208582 eV f = 0.0000 <S**2> = 0.2985
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.613807
|
||
1A -> 4B = 0.136985
|
||
2A -> 1B = -0.751467
|
||
2A -> 3B = -0.184914
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 10.215959 eV f = 0.0000 <S**2> = 0.2869
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.761094
|
||
1A -> 3B = 0.162577
|
||
2A -> 2B = 0.611022
|
||
2A -> 4B = -0.122091
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.381570 eV f = 0.0000 <S**2> = 0.9366
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.124004
|
||
1A -> 3B = -0.655609
|
||
2A -> 2B = 0.443826
|
||
2A -> 4B = 0.572316
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.386465 eV f = 0.0000 <S**2> = 0.9152
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.461402
|
||
1A -> 4B = -0.545231
|
||
2A -> 1B = 0.110817
|
||
2A -> 3B = 0.669109
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.904658 eV f = 0.0000 <S**2> = 0.9387
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.403830
|
||
1A -> 10B = 0.539048
|
||
2A -> 3B = 0.348987
|
||
2A -> 5B = 0.644757
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.929353 eV f = 0.0000 <S**2> = 0.9341
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.366000
|
||
1A -> 5B = -0.627343
|
||
2A -> 4B = -0.397580
|
||
2A -> 10B = -0.552082
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.288069 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.330928
|
||
1A -> 9B = -0.607820
|
||
2A -> 6B = 0.403958
|
||
2A -> 7B = 0.593658
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.288069 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.607820
|
||
1A -> 9B = -0.330928
|
||
2A -> 6B = -0.593658
|
||
2A -> 7B = 0.403958
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.290237 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.528625
|
||
1A -> 7B = -0.459657
|
||
2A -> 8B = 0.579017
|
||
2A -> 9B = 0.410584
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.290237 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.459657
|
||
1A -> 7B = 0.528625
|
||
2A -> 8B = 0.410584
|
||
2A -> 9B = -0.579017
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.287571 eV f = 0.0000 <S**2> = 0.8602
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.546317
|
||
1A -> 5B = 0.400920
|
||
2A -> 4B = -0.639621
|
||
2A -> 10B = 0.358794
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.317039 eV f = 0.0000 <S**2> = 0.8607
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.658321
|
||
1A -> 10B = -0.343493
|
||
2A -> 3B = 0.530279
|
||
2A -> 5B = -0.405422
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.086315 eV f = 0.0000 <S**2> = 0.9980
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.652647
|
||
2A -> 10B = 0.743428
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.108839 eV f = 0.0000 <S**2> = 0.9976
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.759732
|
||
2A -> 5B = -0.633390
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.201816 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.695447
|
||
1A -> 7B = 0.151528
|
||
2A -> 8B = 0.697699
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.201816 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.151528
|
||
1A -> 7B = -0.695447
|
||
2A -> 9B = -0.697699
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.204386 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.691555
|
||
1A -> 9B = 0.200024
|
||
2A -> 6B = -0.644412
|
||
2A -> 7B = 0.257737
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.204386 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.200024
|
||
1A -> 9B = 0.691555
|
||
2A -> 6B = 0.257737
|
||
2A -> 7B = 0.644412
|
||
|
||
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 = -0.9998492738
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.468 seconds
|
||
|
||
Total CPU time for QuAcK = 17.982 seconds
|
||
|