2669 lines
195 KiB
Plaintext
2669 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000094 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.506766 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 4.7243153136
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------------------
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Nuclear repulsion energy = 0.2116708843
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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 = 1.080 seconds
|
||
|
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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 | -0.9853492722 | -0.6342431852 | 1.000000 |
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||
| 2 | -0.9958401338 | -0.6324281683 | 0.021934 |
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||
| 3 | -0.9971005629 | -0.6313896592 | 0.008546 |
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||
| 4 | -0.9972670656 | -0.6309717122 | 0.003301 |
|
||
| 5 | -0.9972900294 | -0.6308100475 | 0.001272 |
|
||
| 6 | -0.9972932665 | -0.6307475435 | 0.000490 |
|
||
| 7 | -0.9972937293 | -0.6307233048 | 0.000189 |
|
||
| 8 | -0.9972937962 | -0.6307138879 | 0.000073 |
|
||
| 9 | -0.9972938061 | -0.6307102265 | 0.000029 |
|
||
| 10 | -0.9972938075 | -0.6307088026 | 0.000011 |
|
||
| 11 | -0.9972938077 | -0.6307082488 | 0.000004 |
|
||
| 12 | -0.9972938078 | -0.6307080335 | 0.000002 |
|
||
| 13 | -0.9972938078 | -0.6307079498 | 0.000001 |
|
||
| 14 | -0.9972938078 | -0.6307079172 | 0.000000 |
|
||
| 15 | -0.9972938078 | -0.6307079046 | 0.000000 |
|
||
| 16 | -0.9972938078 | -0.6307078997 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.4169370914 au
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||
One-electron a energy: -1.4169370914 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0156542158 au
|
||
Kinetic a energy: 1.0156542158 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4325913072 au
|
||
Potential a energy: -2.4325913072 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2079723994 au
|
||
Two-electron aa energy: 0.2079723994 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8386802991 au
|
||
Hartree aa energy: 0.8386802991 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6307078997 au
|
||
Exchange a energy: -0.6307078997 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2089646920 au
|
||
Nuclear repulsion: 0.2116708843 au
|
||
UHF energy: -0.9972938078 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.880695 eV
|
||
UHF LUMO a energy: 6.648424 eV
|
||
UHF HOMOa-LUMOa gap: 19.529119 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.615720 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 0.69369638 -0.74184196 -0.04436003 0.07933669 0.12957264
|
||
2 -0.00454238 0.00273862 -0.18313661 0.18138659 0.02620385
|
||
3 -0.00423670 0.00166682 1.89044889 -1.91677169 -0.07959224
|
||
4 -0.01939369 -0.01698416 -1.29193189 1.76418470 -0.00424386
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000495 -0.00020970 0.04251684 -0.00742729 -0.39277990
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00138917 0.00250091 -0.15927831 0.01711433 1.41254790
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00349541 0.00343157 0.11534838 -0.00805675 -0.88878702
|
||
14 0.00052359 -0.00049439 -0.01617020 0.01779781 0.00033586
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00052359 -0.00049439 -0.01617020 0.01779781 0.00033586
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00036706 -0.00053083 -0.01919318 0.01459278 0.00089401
|
||
20 -0.00027595 -0.00092121 -0.20599489 0.19387384 0.01270976
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00027595 -0.00092121 -0.20599489 0.19387384 0.01270976
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00114930 0.00005422 -0.18839816 0.21002554 -0.00017753
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00017499 -0.00030058 0.02735569 -0.00465761 -0.25476630
|
||
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 -0.00017499 -0.00030058 0.02735569 -0.00465761 -0.25476630
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00020948 -0.00056437 0.06224702 -0.00930145 -0.56977173
|
||
36 0.69369668 0.74184164 -0.04436011 -0.07933666 0.12957269
|
||
37 -0.00454239 -0.00273862 -0.18313686 -0.18138633 0.02620379
|
||
38 -0.00423667 -0.00166682 1.89045154 1.91676902 -0.07959174
|
||
39 -0.01939370 0.01698420 -1.29193434 -1.76418288 -0.00424426
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00000497 -0.00020973 -0.04251687 -0.00742731 0.39277994
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00138912 0.00250104 0.15927839 0.01711438 -1.41254804
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00349548 0.00343146 -0.11534842 -0.00805675 0.88878713
|
||
49 0.00052359 0.00049439 -0.01617022 -0.01779779 0.00033585
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00052359 0.00049439 -0.01617022 -0.01779779 0.00033585
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00036706 0.00053083 -0.01919320 -0.01459276 0.00089400
|
||
55 -0.00027596 0.00092121 -0.20599515 -0.19387355 0.01270971
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00027596 0.00092121 -0.20599515 -0.19387355 0.01270971
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00114930 -0.00005422 -0.18839845 -0.21002527 -0.00017758
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00017498 -0.00030061 -0.02735571 -0.00465762 0.25476633
|
||
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 0.00017498 -0.00030061 -0.02735571 -0.00465762 0.25476633
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00020945 -0.00056442 -0.06224706 -0.00930148 0.56977178
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.17362377
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10288683
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.78474076
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.74260357
|
||
5 0.51929807 -0.00024044 -0.50691666 0.00310452 0.00000000
|
||
6 -0.00024044 -0.51929807 0.00310452 0.50691666 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.57728855
|
||
8 -1.87616615 0.00086868 1.82785435 -0.01119438 0.00000000
|
||
9 0.00086868 1.87616615 -0.01119438 -1.82785435 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.08501193
|
||
11 1.03663366 -0.00047997 -1.07695866 0.00659565 0.00000000
|
||
12 -0.00047997 -1.03663366 0.00659565 1.07695866 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.32886383
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00267174
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00248065 0.00000115 -0.00272505 0.00001669 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00267174
|
||
18 0.00000115 0.00248065 0.00001669 0.00272505 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01144331
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09403464
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01238865 -0.00000574 0.01360902 -0.00008335 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09403464
|
||
24 -0.00000574 -0.01238865 -0.00008335 -0.01360902 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03565272
|
||
26 0.75631259 -0.00035018 -0.73661537 0.00451127 0.00000000
|
||
27 -0.00015660 -0.33823327 0.00201750 0.32942441 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235616
|
||
29 0.33823327 -0.00015660 -0.32942441 0.00201750 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.33941594 -0.00015715 -0.32815445 0.00200973 0.00000000
|
||
32 -0.00035018 -0.75631259 0.00451127 0.73661537 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235616
|
||
34 -0.00015715 -0.33941594 0.00200973 0.32815445 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.83072627
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.17362383
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10288688
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.78474105
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.74260362
|
||
40 0.51929824 -0.00024044 0.50691647 -0.00310452 0.00000000
|
||
41 -0.00024044 -0.51929824 -0.00310452 -0.50691647 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57728851
|
||
43 -1.87616677 0.00086868 -1.82785366 0.01119438 0.00000000
|
||
44 0.00086868 1.87616677 0.01119438 1.82785366 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.08501178
|
||
46 1.03663403 -0.00047997 1.07695829 -0.00659565 0.00000000
|
||
47 -0.00047997 -1.03663403 -0.00659565 -1.07695829 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.32886375
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00267175
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00248065 -0.00000115 -0.00272505 0.00001669 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00267175
|
||
53 -0.00000115 -0.00248065 0.00001669 0.00272505 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01144331
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09403469
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01238864 0.00000574 0.01360903 -0.00008335 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09403469
|
||
59 0.00000574 0.01238864 -0.00008335 -0.01360903 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03565275
|
||
61 0.75631284 -0.00035018 0.73661509 -0.00451127 0.00000000
|
||
62 -0.00015660 -0.33823338 -0.00201750 -0.32942428 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235614
|
||
64 0.33823338 -0.00015660 0.32942428 -0.00201750 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.33941605 -0.00015715 0.32815433 -0.00200972 0.00000000
|
||
67 -0.00035018 -0.75631284 -0.00451127 -0.73661509 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37235614
|
||
69 -0.00015715 -0.33941605 -0.00200972 -0.32815433 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83072621
|
||
11 12 13 14 15
|
||
1 -1.99362297 2.05964187 0.00000000 0.00000000 0.00999067
|
||
2 -0.89424293 0.97570252 0.00000000 0.00000000 0.12113338
|
||
3 4.61709058 -4.93867098 0.00000000 0.00000000 -0.19711088
|
||
4 -0.40642756 0.65361836 0.00000000 0.00000000 0.33865121
|
||
5 0.00000000 0.00000000 -1.52039830 -0.02941488 0.00000000
|
||
6 0.00000000 0.00000000 0.02941488 -1.52039830 0.00000000
|
||
7 -0.10925364 -0.12754289 0.00000000 0.00000000 1.57246684
|
||
8 0.00000000 0.00000000 5.77036512 0.11163826 0.00000000
|
||
9 0.00000000 0.00000000 -0.11163826 5.77036512 0.00000000
|
||
10 0.39008446 0.46230027 0.00000000 0.00000000 -5.96305837
|
||
11 0.00000000 0.00000000 -1.05256477 -0.02036379 0.00000000
|
||
12 0.00000000 0.00000000 0.02036379 -1.05256477 0.00000000
|
||
13 -0.14313026 -0.13436404 0.00000000 0.00000000 1.35218674
|
||
14 -0.03624234 0.04764696 0.00000000 0.00000000 -0.02279162
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02183376 0.00042241 0.00000000
|
||
17 -0.03624234 0.04764696 0.00000000 0.00000000 -0.02279162
|
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28 -0.04831919 0.00000000 0.00000000 -0.00000200 0.00018089
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29 0.00000000 0.00194169 0.02260797 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00020888 0.00000231
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31 0.00000000 0.00225276 0.02622991 0.00000000 0.00000000
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34 0.00000000 -0.02622991 0.00225276 0.00000000 0.00000000
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39 0.17966677 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00474655 0.05526618 0.00000000 0.00000000
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41 0.00000000 -0.05526618 0.00474655 0.00000000 0.00000000
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42 0.07007096 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 -0.01228965 -0.14309376 0.00000000 0.00000000
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44 0.00000000 0.14309376 -0.01228965 0.00000000 0.00000000
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45 -0.26987853 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00304742 0.03548244 0.00000000 0.00000000
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47 0.00000000 -0.03548244 0.00304742 0.00000000 0.00000000
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48 0.06168918 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.43023642 0.00000000 0.00000000 -0.00829790 0.74923942
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50 0.00000000 0.00000000 0.00000000 0.86514716 0.00958159
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51 0.00000000 -0.07388435 -0.86026745 0.00000000 0.00000000
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52 0.43023642 0.00000000 0.00000000 0.00829790 -0.74923942
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53 0.00000000 0.86026745 -0.07388435 0.00000000 0.00000000
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54 -0.86021332 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.18280420 0.00000000 0.00000000 0.00403784 -0.36458716
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56 0.00000000 0.00000000 0.00000000 -0.42098899 -0.00466249
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57 0.00000000 0.03555927 0.41403199 0.00000000 0.00000000
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58 -0.18280420 0.00000000 0.00000000 -0.00403784 0.36458716
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59 0.00000000 -0.41403199 0.03555927 0.00000000 0.00000000
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60 0.42791996 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00434175 0.05055292 0.00000000 0.00000000
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62 0.00000000 -0.02260795 0.00194169 0.00000000 0.00000000
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63 0.04831917 0.00000000 0.00000000 0.00000200 -0.00018089
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64 0.00000000 0.00194169 0.02260795 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00020887 -0.00000231
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66 0.00000000 0.00225276 0.02622990 0.00000000 0.00000000
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67 0.00000000 -0.05055292 0.00434175 0.00000000 0.00000000
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68 0.04831917 0.00000000 0.00000000 -0.00000200 0.00018089
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69 0.00000000 -0.02622990 0.00225276 0.00000000 0.00000000
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70 0.12364948 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 0.00000000 0.92119881
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.39069496
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.32204958
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.21293004
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5 0.00000000 0.00000000 -0.07207702 -0.00182913 0.00000000
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6 0.00000000 0.00000000 0.00182913 -0.07207702 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.35143144
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8 0.00000000 0.00000000 0.18527979 0.00470192 0.00000000
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9 0.00000000 0.00000000 -0.00470192 0.18527979 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.06447672
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11 0.00000000 0.00000000 -0.04706848 -0.00119448 0.00000000
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12 0.00000000 0.00000000 0.00119448 -0.04706848 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.31656782
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14 -0.03030526 -0.74895079 0.00000000 0.00000000 0.44025295
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15 0.86481388 -0.03499350 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.86730943 0.02201006 0.00000000
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17 0.03030526 0.74895079 0.00000000 0.00000000 0.44025295
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18 0.00000000 0.00000000 -0.02201006 0.86730943 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.88039453
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20 0.01478075 0.36528499 0.00000000 0.00000000 -0.26275948
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21 -0.42179478 0.01706734 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.42992390 -0.01091035 0.00000000
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23 -0.01478075 -0.36528499 0.00000000 0.00000000 -0.26275948
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24 0.00000000 0.00000000 0.01091035 -0.42992390 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.47125922
|
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26 0.00000000 0.00000000 -0.06426400 -0.00163085 0.00000000
|
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27 0.00000000 0.00000000 0.00072934 -0.02873973 0.00000000
|
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28 0.00001645 0.00040653 0.00000000 0.00000000 0.16017681
|
||
29 0.00000000 0.00000000 -0.02873973 -0.00072934 0.00000000
|
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30 -0.00046942 0.00001899 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.03514971 -0.00089201 0.00000000
|
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32 0.00000000 0.00000000 0.00163085 -0.06426400 0.00000000
|
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33 -0.00001645 -0.00040653 0.00000000 0.00000000 0.16017681
|
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34 0.00000000 0.00000000 0.00089201 -0.03514971 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.43863054
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.92119895
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.39069502
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.32204963
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.21293009
|
||
40 0.00000000 0.00000000 0.07207706 0.00182913 0.00000000
|
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41 0.00000000 0.00000000 -0.00182913 0.07207706 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.35143143
|
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43 0.00000000 0.00000000 -0.18527985 -0.00470192 0.00000000
|
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44 0.00000000 0.00000000 0.00470192 -0.18527985 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.06447666
|
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46 0.00000000 0.00000000 0.04706851 0.00119448 0.00000000
|
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47 0.00000000 0.00000000 -0.00119448 0.04706851 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.31656783
|
||
49 0.03030490 0.74894178 0.00000000 0.00000000 -0.44025287
|
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50 -0.86480348 0.03499308 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 0.86730859 0.02201003 0.00000000
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52 -0.03030490 -0.74894178 0.00000000 0.00000000 -0.44025287
|
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53 0.00000000 0.00000000 -0.02201003 0.86730859 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.88039436
|
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55 -0.01478058 -0.36528061 0.00000000 0.00000000 0.26275944
|
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56 0.42178971 -0.01706714 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.42992350 -0.01091034 0.00000000
|
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58 0.01478058 0.36528061 0.00000000 0.00000000 0.26275944
|
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59 0.00000000 0.00000000 0.01091034 -0.42992350 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47125914
|
||
61 0.00000000 0.00000000 0.06426401 0.00163085 0.00000000
|
||
62 0.00000000 0.00000000 -0.00072934 0.02873974 0.00000000
|
||
63 0.00001645 0.00040653 0.00000000 0.00000000 0.16017679
|
||
64 0.00000000 0.00000000 0.02873974 0.00072934 0.00000000
|
||
65 -0.00046942 0.00001899 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.03514971 0.00089201 0.00000000
|
||
67 0.00000000 0.00000000 -0.00163085 0.06426401 0.00000000
|
||
68 -0.00001645 -0.00040653 0.00000000 0.00000000 0.16017679
|
||
69 0.00000000 0.00000000 -0.00089201 0.03514971 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.43863050
|
||
61 62 63 64 65
|
||
1 -9.51385221 -10.20499807 0.00000000 0.00000000 0.00000000
|
||
2 2.14340265 2.22568921 0.00000000 0.00000000 0.00000000
|
||
3 6.26972210 6.88083379 0.00000000 0.00000000 0.00000000
|
||
4 2.54364296 2.65929299 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.94825872 0.08023780 1.00915406
|
||
6 0.00000000 0.00000000 0.08023780 0.94825872 -0.06269439
|
||
7 -0.38445915 0.21182761 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.32629709 -0.53530553 -6.54610306
|
||
9 0.00000000 0.00000000 -0.53530553 -6.32629709 0.40668114
|
||
10 2.59618366 -1.32283920 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.45353786 0.03837653 0.50705640
|
||
12 0.00000000 0.00000000 0.03837653 0.45353786 -0.03150123
|
||
13 -0.19566576 0.15520794 0.00000000 0.00000000 0.00000000
|
||
14 0.36925156 0.45594437 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01601070 0.00135476 -0.02081432
|
||
17 0.36925156 0.45594437 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00135476 0.01601070 0.00129310
|
||
19 0.41767318 0.34474045 0.00000000 0.00000000 0.00000000
|
||
20 -0.60338773 -0.73152939 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01493145 -0.00126344 0.01906377
|
||
23 -0.60338773 -0.73152939 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00126344 -0.01493145 -0.00118435
|
||
25 -0.64713507 -0.62336853 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.56008699 0.30124008 3.64866508
|
||
27 0.00000000 0.00000000 0.13471866 1.59211930 -0.10137251
|
||
28 -0.64622328 0.30736560 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.59211930 0.13471866 1.63173263
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.58555079 0.13416286 1.63950291
|
||
32 0.00000000 0.00000000 0.30124008 3.56008699 -0.22667582
|
||
33 -0.64622328 0.30736560 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.13416286 1.58555079 -0.10185524
|
||
35 -1.46519415 0.73572286 0.00000000 0.00000000 0.00000000
|
||
36 -9.51389955 10.20495567 0.00000000 0.00000000 0.00000000
|
||
37 2.14341297 -2.22567964 0.00000000 0.00000000 0.00000000
|
||
38 6.26975405 -6.88080586 0.00000000 0.00000000 0.00000000
|
||
39 2.54365526 -2.65928165 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.94826163 0.08023804 -1.00915133
|
||
41 0.00000000 0.00000000 0.08023804 0.94826163 0.06269422
|
||
42 0.38445849 0.21182967 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.32631594 -0.53530713 6.54608482
|
||
44 0.00000000 0.00000000 -0.53530713 -6.32631594 -0.40668001
|
||
45 -2.59617953 -1.32285294 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.45353932 0.03837665 -0.50705510
|
||
47 0.00000000 0.00000000 0.03837665 0.45353932 0.03150115
|
||
48 0.19566523 0.15520897 0.00000000 0.00000000 0.00000000
|
||
49 0.36925367 -0.45594273 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01601063 -0.00135475 -0.02081437
|
||
52 0.36925367 -0.45594273 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00135475 -0.01601063 0.00129311
|
||
54 0.41767479 -0.34473859 0.00000000 0.00000000 0.00000000
|
||
55 -0.60339112 0.73152670 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01493140 0.00126343 0.01906381
|
||
58 -0.60339112 0.73152670 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00126343 0.01493140 -0.00118435
|
||
60 -0.64713799 0.62336566 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.56009749 0.30124097 -3.64865481
|
||
62 0.00000000 0.00000000 0.13471906 1.59212400 0.10137222
|
||
63 0.64622235 0.30736902 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.59212400 0.13471906 -1.63172804
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.58555551 0.13416326 -1.63949833
|
||
67 0.00000000 0.00000000 0.30124097 3.56009749 0.22667518
|
||
68 0.64622235 0.30736902 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.13416326 1.58555551 0.10185496
|
||
70 1.46519184 0.73573059 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -4.20669096 1.99731119 -54.42323946 54.50719674
|
||
2 0.00000000 0.91736064 -0.42295827 26.39700365 -26.31984243
|
||
3 0.00000000 2.79224683 -1.41756808 32.01569541 -32.36613740
|
||
4 0.00000000 1.11456671 -0.39206867 15.36766140 -15.18461615
|
||
5 0.06269439 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.00915406 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.01067067 1.12489515 0.11628913 0.05270439
|
||
8 -0.40668114 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.54610306 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.27902158 -6.90264913 -0.41714214 -0.18493688
|
||
11 0.03150123 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.50705640 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.46625273 0.64563401 0.01988176 -0.01619298
|
||
14 0.00000000 0.17816460 -0.06155421 -3.53036447 3.50929334
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00129310 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.17816460 -0.06155421 -3.53036447 3.50929334
|
||
18 -0.02081432 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.19762500 -0.13243674 -3.49653250 3.55643475
|
||
20 0.00000000 -0.27481830 0.11922581 -3.26013829 3.36978066
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00118435 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.27481830 0.11922581 -3.26013829 3.36978066
|
||
24 0.01906377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.31324652 0.19992219 -3.33936588 3.27206841
|
||
26 0.22667582 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.63173263 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.56300555 1.68568096 0.09912581 0.05480891
|
||
29 0.10137251 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.10185524 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.64866508 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.56300555 1.68568096 0.09912581 0.05480891
|
||
34 1.63950291 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.46593020 3.79956334 0.18493798 0.07921739
|
||
36 0.00000000 -4.20668590 -1.99731287 -54.42326268 -54.50717356
|
||
37 0.00000000 0.91735954 0.42295863 26.39701487 26.31983119
|
||
38 0.00000000 2.79224334 1.41756922 32.01570919 32.36612376
|
||
39 0.00000000 1.11456552 0.39206911 15.36766787 15.18460961
|
||
40 -0.06269422 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.00915133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.01067177 1.12489401 -0.11628911 0.05270443
|
||
43 0.40668001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.54608482 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.27902831 -6.90264196 0.41714207 -0.18493704
|
||
46 -0.03150115 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.50705510 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.46625335 0.64563347 -0.01988177 -0.01619297
|
||
49 0.00000000 0.17816442 0.06155428 -3.53036596 -3.50929184
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00129311 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.17816442 0.06155428 -3.53036596 -3.50929184
|
||
53 -0.02081437 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.19762477 0.13243682 -3.49653401 -3.55643326
|
||
55 0.00000000 -0.27481796 -0.11922593 -3.26013973 -3.36977927
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00118435 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.27481796 -0.11922593 -3.26013973 -3.36977927
|
||
59 0.01906381 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.31324613 -0.19992234 -3.33936728 -3.27206699
|
||
61 -0.22667518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.63172804 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.56300719 1.68567918 -0.09912579 0.05480895
|
||
64 -0.10137222 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.10185496 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.64865481 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.56300719 1.68567918 -0.09912579 0.05480895
|
||
69 -1.63949833 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.46593390 3.79955938 -0.18493795 0.07921747
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49346845 0.55228118 -0.02868584 0.04116896 -0.09479930
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59 0.00000000 0.00000000 0.00464696 0.42792166 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.46790774
|
||
61 0.00000000 0.00000000 0.06487594 -0.00070451 0.00000000
|
||
62 0.00000000 0.00000000 -0.00031507 -0.02901340 0.00000000
|
||
63 -0.00000270 -0.00041932 0.00000000 0.00000000 -0.16052809
|
||
64 0.00000000 0.00000000 0.02901340 -0.00031507 0.00000000
|
||
65 -0.00048419 0.00000312 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.03537332 -0.00038413 0.00000000
|
||
67 0.00000000 0.00000000 -0.00070451 -0.06487594 0.00000000
|
||
68 0.00000270 0.00041932 0.00000000 0.00000000 -0.16052809
|
||
69 0.00000000 0.00000000 -0.00038413 -0.03537332 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.43873651
|
||
61 62 63 64 65
|
||
1 -9.13120754 -10.12533593 0.00000000 -0.00000000 0.00000000
|
||
2 2.05527401 2.20453383 0.00000000 0.00000000 0.00000000
|
||
3 6.00316127 6.80920425 0.00000000 0.00000000 0.00000000
|
||
4 2.44438853 2.64566546 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.93531366 -0.08173170 -0.99617980
|
||
6 0.00000000 0.00000000 0.08173170 -0.93531366 0.05821700
|
||
7 -0.45923668 0.24480066 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.28694987 0.54938050 6.50807864
|
||
9 0.00000000 0.00000000 -0.54938050 6.28694987 -0.38033373
|
||
10 3.07969039 -1.53588454 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.45011898 -0.03933332 -0.50342424
|
||
12 0.00000000 0.00000000 0.03933332 -0.45011898 0.02942024
|
||
13 -0.23125671 0.17438118 0.00000000 0.00000000 0.00000000
|
||
14 0.35475062 0.45400326 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01589987 -0.00138940 0.02062170
|
||
17 0.35475062 0.45400326 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00138940 -0.01589987 -0.00120514
|
||
19 0.40061505 0.34273490 0.00000000 0.00000000 0.00000000
|
||
20 -0.57313584 -0.71956954 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01479941 0.00129324 -0.01886931
|
||
23 -0.57313584 -0.71956954 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00129324 0.01479941 0.00110273
|
||
25 -0.61297616 -0.61068058 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.54010276 -0.30934928 -3.62973322
|
||
27 0.00000000 0.00000000 0.13834520 -1.58318208 0.09486407
|
||
28 -0.76707941 0.35994443 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.58318208 -0.13834520 -1.62326604
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.57668057 -0.13777707 -1.63095781
|
||
32 0.00000000 0.00000000 0.30934928 -3.54010276 0.21212251
|
||
33 -0.76707941 0.35994443 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.13777707 -1.57668057 0.09531358
|
||
35 -1.73271774 0.85350933 0.00000000 0.00000000 0.00000000
|
||
36 -9.13124845 10.12530210 0.00000000 0.00000000 0.00000000
|
||
37 2.05528292 -2.20452619 0.00000000 0.00000000 0.00000000
|
||
38 6.00318882 -6.80918202 0.00000000 0.00000000 0.00000000
|
||
39 2.44439916 -2.64565639 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.93531685 -0.08173198 0.99617681
|
||
41 0.00000000 0.00000000 0.08173198 -0.93531685 -0.05821682
|
||
42 0.45923616 0.24480291 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.28697067 0.54938231 -6.50805849
|
||
44 0.00000000 -0.00000000 -0.54938231 6.28697067 0.38033256
|
||
45 -3.07968711 -1.53589939 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.45012059 -0.03933346 0.50342280
|
||
47 0.00000000 0.00000000 0.03933346 -0.45012059 -0.02942015
|
||
48 0.23125628 0.17438229 0.00000000 0.00000000 0.00000000
|
||
49 0.35475243 -0.45400195 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01589980 0.00138939 0.02062176
|
||
52 0.35475243 -0.45400195 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00138939 0.01589980 -0.00120514
|
||
54 0.40061646 -0.34273343 0.00000000 0.00000000 0.00000000
|
||
55 -0.57313874 0.71956742 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01479935 -0.00129323 -0.01886936
|
||
58 -0.57313874 0.71956742 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00129323 -0.01479935 0.00110273
|
||
60 -0.61297866 0.61067833 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.54011436 -0.30935029 3.62972187
|
||
62 0.00000000 0.00000000 0.13834566 -1.58318727 -0.09486377
|
||
63 0.76707867 0.35994813 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.58318727 -0.13834566 1.62326097
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.57668578 -0.13777753 1.63095276
|
||
67 0.00000000 0.00000000 0.30935029 -3.54011436 -0.21212185
|
||
68 0.76707867 0.35994813 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.13777753 -1.57668578 -0.09531328
|
||
70 1.73271590 0.85351765 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -0.00000000 4.96042683 2.32492527 -54.42514027 54.50907905
|
||
2 0.00000000 -1.08476598 -0.49334894 26.39722344 -26.32006828
|
||
3 0.00000000 -3.28198406 -1.63454625 32.01612150 -32.36655082
|
||
4 0.00000000 -1.31738379 -0.47919809 15.36832111 -15.18529941
|
||
5 0.05821700 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.99617980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.96384632 1.10362124 0.11630570 0.05264213
|
||
8 -0.38033373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -6.50807864 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.01051227 -6.81439094 -0.41722870 -0.18473111
|
||
11 0.02942024 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.50342424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.44551461 0.63539905 0.01989431 -0.01623887
|
||
14 0.00000000 -0.20822504 -0.07673439 -3.53026919 3.50918553
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00120514 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.20822504 -0.07673439 -3.53026919 3.50918553
|
||
18 -0.02062170 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.23121317 -0.14349179 -3.49641953 3.55635260
|
||
20 0.00000000 0.31966153 0.14147907 -3.25990753 3.36955680
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00110273 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.31966153 0.14147907 -3.25990753 3.36955680
|
||
24 0.01886931 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.36108076 0.21792183 -3.33913900 3.27183738
|
||
26 0.21212251 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.62326604 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.49704687 1.66571399 0.09914895 0.05477108
|
||
29 0.09486407 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.09531358 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.62973322 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.49704687 1.66571399 0.09914895 0.05477108
|
||
34 1.63095781 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.31719469 3.75308291 0.18497692 0.07912671
|
||
36 0.00000000 4.96041978 -2.32492688 -54.42516409 -54.50905527
|
||
37 0.00000000 -1.08476444 0.49334929 26.39723494 26.32005675
|
||
38 0.00000000 -3.28197924 1.63454734 32.01613565 32.36653683
|
||
39 0.00000000 -1.31738208 0.47919850 15.36832774 15.18529270
|
||
40 -0.05821682 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.99617681 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.96384741 1.10362003 -0.11630568 0.05264218
|
||
43 0.38033256 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 6.50805849 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.01051892 -6.81438326 0.41722863 -0.18473128
|
||
46 -0.02942015 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.50342280 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.44551521 0.63539848 -0.01989431 -0.01623886
|
||
49 0.00000000 -0.20822477 0.07673446 -3.53027072 -3.50918399
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00120514 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.20822477 0.07673446 -3.53027072 -3.50918399
|
||
53 -0.02062176 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.23121286 0.14349187 -3.49642108 -3.55635107
|
||
55 0.00000000 0.31966106 -0.14147918 -3.25990900 -3.36955537
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00110273 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.31966106 -0.14147918 -3.25990900 -3.36955537
|
||
59 0.01886936 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.36108024 -0.21792197 -3.33914043 -3.27183592
|
||
61 -0.21212185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.62326097 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.49704850 1.66571207 -0.09914893 0.05477112
|
||
64 -0.09486377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.09531328 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.62972187 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.49704850 1.66571207 -0.09914893 0.05477112
|
||
69 -1.63095276 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.31719835 3.75307866 -0.18497689 0.07912678
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.52763548
|
||
2 -0.47335680
|
||
3 0.24432509
|
||
4 0.25845336
|
||
5 0.40531415
|
||
6 0.43760461
|
||
7 0.43760461
|
||
8 0.52206366
|
||
9 0.52206366
|
||
10 0.71650573
|
||
11 1.07704193
|
||
12 1.17286432
|
||
13 1.78980665
|
||
14 1.78980665
|
||
15 1.83967517
|
||
16 1.85020938
|
||
17 1.85020938
|
||
18 1.90109090
|
||
19 2.01321067
|
||
20 2.04287271
|
||
21 2.04287271
|
||
22 2.06509821
|
||
23 2.06509821
|
||
24 2.07193249
|
||
25 2.07193249
|
||
26 2.12837580
|
||
27 2.12837580
|
||
28 2.46329190
|
||
29 3.08250831
|
||
30 3.09028552
|
||
31 4.41817531
|
||
32 4.41817531
|
||
33 4.45849983
|
||
34 4.45849983
|
||
35 4.52867976
|
||
36 4.54431816
|
||
37 6.05591941
|
||
38 6.05591941
|
||
39 6.05614615
|
||
40 6.05614615
|
||
41 6.05618970
|
||
42 6.05618970
|
||
43 6.05626780
|
||
44 6.05626780
|
||
45 6.05627584
|
||
46 6.05627584
|
||
47 6.05893552
|
||
48 6.05893552
|
||
49 6.06160411
|
||
50 6.09005745
|
||
51 8.06430020
|
||
52 8.09958357
|
||
53 8.09958357
|
||
54 8.12060625
|
||
55 8.12060625
|
||
56 8.12496334
|
||
57 8.12496334
|
||
58 8.15422977
|
||
59 8.15422977
|
||
60 8.34119504
|
||
61 9.64529777
|
||
62 9.65617690
|
||
63 9.69687082
|
||
64 9.69687082
|
||
65 9.71512707
|
||
66 9.71512707
|
||
67 9.74265999
|
||
68 9.78327734
|
||
69 22.52991616
|
||
70 22.64148793
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02262729
|
||
2 0.08688848
|
||
3 0.34868606
|
||
4 0.36502694
|
||
5 0.49063426
|
||
6 0.50349330
|
||
7 0.50349330
|
||
8 0.59002808
|
||
9 0.59002808
|
||
10 0.78128509
|
||
11 1.17932523
|
||
12 1.26396060
|
||
13 1.86064661
|
||
14 1.86064661
|
||
15 1.90462434
|
||
16 1.91715414
|
||
17 1.91715414
|
||
18 1.96755132
|
||
19 2.06351301
|
||
20 2.08900090
|
||
21 2.08900090
|
||
22 2.11023060
|
||
23 2.11023060
|
||
24 2.11698486
|
||
25 2.11698486
|
||
26 2.17399395
|
||
27 2.17399395
|
||
28 2.50912176
|
||
29 3.15880632
|
||
30 3.16415899
|
||
31 4.46715549
|
||
32 4.46715549
|
||
33 4.50671832
|
||
34 4.50671832
|
||
35 4.57529739
|
||
36 4.59187033
|
||
37 6.08790425
|
||
38 6.08790425
|
||
39 6.08810834
|
||
40 6.08810834
|
||
41 6.08823581
|
||
42 6.08823581
|
||
43 6.08824466
|
||
44 6.08824466
|
||
45 6.08825199
|
||
46 6.08825199
|
||
47 6.09085312
|
||
48 6.09085312
|
||
49 6.09369553
|
||
50 6.12182611
|
||
51 8.10941589
|
||
52 8.14440113
|
||
53 8.14440113
|
||
54 8.16521823
|
||
55 8.16521823
|
||
56 8.16953141
|
||
57 8.16953141
|
||
58 8.19857243
|
||
59 8.19857243
|
||
60 8.38436755
|
||
61 9.70412148
|
||
62 9.71769428
|
||
63 9.74044645
|
||
64 9.74044645
|
||
65 9.75847970
|
||
66 9.75847970
|
||
67 9.78938835
|
||
68 9.82672953
|
||
69 22.54216151
|
||
70 22.65376556
|
||
|
||
Total CPU time for UHF = 1.309 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.084 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 | 0.735691 | 20.019162 |
|
||
| 2 | 0.745597 | 20.288724 |
|
||
| 3 | 0.805485 | 21.918358 |
|
||
| 4 | 0.811228 | 22.074635 |
|
||
| 5 | 0.909682 | 24.753705 |
|
||
| 6 | 0.932617 | 25.377799 |
|
||
| 7 | 0.932617 | 25.377799 |
|
||
| 8 | 0.973213 | 26.482461 |
|
||
| 9 | 0.978093 | 26.615260 |
|
||
| 10 | 0.978093 | 26.615260 |
|
||
| 11 | 1.054519 | 28.694911 |
|
||
| 12 | 1.054519 | 28.694911 |
|
||
| 13 | 1.084268 | 29.504440 |
|
||
| 14 | 1.084268 | 29.504440 |
|
||
| 15 | 1.228887 | 33.439722 |
|
||
| 16 | 1.273232 | 34.646415 |
|
||
| 17 | 1.585042 | 43.131186 |
|
||
| 18 | 1.621650 | 44.127349 |
|
||
| 19 | 1.707433 | 46.461627 |
|
||
| 20 | 1.744918 | 47.481632 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -14.357693 0.615720| 0.075391 -0.802154| 0.962819 0.981451| -14.285105 -0.171555|
|
||
| 2| -12.880695 2.364356| 0.008235 -0.815570| 0.964372 0.980869| -12.872753 1.564390|
|
||
| 3| 6.648424 9.488231| -0.159442 -0.881076| 0.994012 0.973014| 6.489937 8.630932|
|
||
| 4| 7.032874 9.932889| -0.135799 -1.019088| 0.994882 0.968589| 6.897771 8.945811|
|
||
| 5| 11.029160 13.350838| -0.370537 -0.758382| 0.987588 0.972785| 10.663222 12.613096|
|
||
| 6| 11.907828 13.700750| -0.295831 -0.570458| 0.990297 0.979453| 11.614867 13.142014|
|
||
| 7| 11.907828 13.700750| -0.295831 -0.570458| 0.990297 0.979453| 11.614867 13.142014|
|
||
| 8| 14.206076 16.055482| -0.334479 -0.640221| 0.989122 0.974652| 13.875236 15.431489|
|
||
| 9| 14.206076 16.055482| -0.334479 -0.640221| 0.989122 0.974652| 13.875236 15.431489|
|
||
| 10| 19.497114 21.259850| -0.452087 -0.848990| 0.983511 0.919344| 19.052481 20.479336|
|
||
| 11| 29.307804 32.091074| 0.531121 3.323711| 0.191783 0.049726| 29.409664 32.256348|
|
||
| 12| 31.915264 34.394120| -0.589090 -0.289900| 0.708533 0.255887| 31.497874 34.319938|
|
||
| 13| 48.703120 50.630773| -0.958518 -1.154973| 0.569293 0.480067| 48.157443 50.076308|
|
||
| 14| 48.703120 50.630773| -0.958518 -1.154973| 0.569293 0.480067| 48.157443 50.076308|
|
||
| 15| 50.060111 51.827468| -0.836164 -1.061328| 0.853216 0.731504| 49.346683 51.051102|
|
||
| 16| 50.346762 52.168421| -0.849661 -1.027060| 0.919937 0.901771| 49.565127 51.242248|
|
||
| 17| 50.346762 52.168421| -0.849661 -1.027060| 0.919937 0.901771| 49.565127 51.242248|
|
||
| 18| 51.731318 53.539798| -0.749981 -0.959521| 0.685084 0.606068| 51.217519 52.958263|
|
||
| 19| 54.782253 56.151049| 0.088380 0.219545| 0.424849 0.141644| 54.819801 56.182147|
|
||
| 20| 55.589398 56.844610| -0.501597 -0.581382| 0.891052 0.909881| 55.142448 56.315621|
|
||
| 21| 55.589398 56.844610| -0.501597 -0.581382| 0.891052 0.909881| 55.142448 56.315621|
|
||
| 22| 56.194185 57.422299| -0.571786 -0.671956| 0.954230 0.949336| 55.648569 56.784387|
|
||
| 23| 56.194185 57.422299| -0.571786 -0.671956| 0.954230 0.949336| 55.648569 56.784387|
|
||
| 24| 56.380155 57.606092| -0.570128 -0.670084| 0.953133 0.948104| 55.836747 56.970783|
|
||
| 25| 56.380155 57.606092| -0.570128 -0.670084| 0.953133 0.948104| 55.836747 56.970783|
|
||
| 26| 57.916055 59.157388| -0.672690 -0.767415| 0.894648 0.914468| 57.314235 58.455612|
|
||
| 27| 57.916055 59.157388| -0.672690 -0.767415| 0.894648 0.914468| 57.314235 58.455612|
|
||
| 28| 67.029587 68.276681| -1.015722 -0.765618| 0.736378 0.357047| 66.281631 68.003319|
|
||
| 29| 83.879324 85.955498| -1.028392 -0.874980| 0.387711 0.326556| 83.480605 85.669768|
|
||
| 30| 84.090952 86.101152| 0.318096 -0.014429| 0.487534 0.492143| 84.246035 86.094050|
|
||
| 31| 120.224674 121.557492| -0.546724 -0.663024| 0.768228 0.782275| 119.804665 121.038825|
|
||
| 32| 120.224674 121.557492| -0.546724 -0.663024| 0.768228 0.782275| 119.804665 121.038825|
|
||
| 33| 121.321960 122.634052| -0.670840 -0.686688| 0.812132 0.738739| 120.777150 122.126768|
|
||
| 34| 121.321960 122.634052| -0.670840 -0.686688| 0.812132 0.738739| 120.777150 122.126768|
|
||
| 35| 123.231653 124.500184| -0.526427 -0.547776| 0.850594 0.858259| 122.783878 124.030050|
|
||
| 36| 123.657196 124.951156| -0.519699 -0.527744| 0.796418 0.731402| 123.243298 124.565164|
|
||
| 37| 164.789961 165.660313| -0.773328 -0.812082| 0.959515 0.957323| 164.047941 164.882888|
|
||
| 38| 164.789961 165.660313| -0.773328 -0.812082| 0.959515 0.957323| 164.047941 164.882888|
|
||
| 39| 164.796131 165.665866| -0.773839 -0.812543| 0.959492 0.957308| 164.053639 164.888013|
|
||
| 40| 164.796131 165.665866| -0.773839 -0.812543| 0.959492 0.957308| 164.053639 164.888013|
|
||
| 41| 164.797316 165.669335| -0.753774 -0.811969| 0.906230 0.878954| 164.114223 164.955651|
|
||
| 42| 164.797316 165.669335| -0.753774 -0.811969| 0.906230 0.878954| 164.114223 164.955651|
|
||
| 43| 164.799441 165.669576| -0.774097 -0.813186| 0.960006 0.957837| 164.056304 164.890676|
|
||
| 44| 164.799441 165.669576| -0.774097 -0.813186| 0.960006 0.957837| 164.056304 164.890676|
|
||
| 45| 164.799660 165.669775| -0.774073 -0.813160| 0.960005 0.957835| 164.056546 164.890902|
|
||
| 46| 164.799660 165.669775| -0.774073 -0.813160| 0.960005 0.957835| 164.056546 164.890902|
|
||
| 47| 164.872033 165.740555| -0.759461 -0.796175| 0.956270 0.954320| 164.145783 164.980750|
|
||
| 48| 164.872033 165.740555| -0.759461 -0.796175| 0.956270 0.954320| 164.145783 164.980750|
|
||
| 49| 164.944649 165.817901| -0.727280 -0.769414| 0.940000 0.940977| 164.261006 165.093901|
|
||
| 50| 165.718904 166.583373| -0.785862 -0.872415| 0.926861 0.776939| 164.990519 165.905560|
|
||
| 51| 219.440786 220.668446| -1.837771 -1.917202| 0.889601 0.885126| 217.805903 218.971481|
|
||
| 52| 220.400895 221.620443| -2.073608 -2.169210| 0.828271 0.823339| 218.683387 219.834447|
|
||
| 53| 220.400895 221.620443| -2.073608 -2.169210| 0.828271 0.823339| 218.683387 219.834447|
|
||
| 54| 220.972951 222.186905| -2.209336 -2.305202| 0.867975 0.861112| 219.055302 220.201868|
|
||
| 55| 220.972951 222.186905| -2.209336 -2.305202| 0.867975 0.861112| 219.055302 220.201868|
|
||
| 56| 221.091514 222.304273| -2.225316 -2.321969| 0.866025 0.859003| 219.164334 220.309693|
|
||
| 57| 221.091514 222.304273| -2.225316 -2.321969| 0.866025 0.859003| 219.164334 220.309693|
|
||
| 58| 221.887894 223.094519| -2.251503 -2.344992| 0.849953 0.833220| 219.974222 221.140625|
|
||
| 59| 221.887894 223.094519| -2.251503 -2.344992| 0.849953 0.833220| 219.974222 221.140625|
|
||
| 60| 226.975478 228.150262| -4.659151 -1.615926| 0.113841 0.098014| 226.445077 227.991879|
|
||
| 61| 262.461921 264.062596| -2.484652 -2.326381| 0.717110 0.570518| 260.680151 262.735353|
|
||
| 62| 262.757957 264.431930| -2.260494 -2.667519| 0.352064 0.684635| 261.962120 262.605653|
|
||
| 63| 263.865295 265.051048| -1.686789 -1.754198| 0.910078 0.910513| 262.330186 263.453829|
|
||
| 64| 263.865295 265.051048| -1.686789 -1.754198| 0.910078 0.910513| 262.330186 263.453829|
|
||
| 65| 264.362073 265.541758| -1.719681 -1.759281| 0.866679 0.824795| 262.871662 264.090711|
|
||
| 66| 264.362073 265.541758| -1.719681 -1.759281| 0.866679 0.824795| 262.871662 264.090711|
|
||
| 67| 265.111282 266.382825| -1.882816 -2.048531| 0.854828 0.867984| 263.501797 264.604733|
|
||
| 68| 266.216536 267.398931| -1.805550 -1.895869| 0.898639 0.901609| 264.593999 265.689598|
|
||
| 69| 613.070245 613.403459| -0.963823 -0.967625| 0.967231 0.966982| 612.138006 612.467782|
|
||
| 70| 616.106268 616.440359| -1.077901 -1.082679| 0.959134 0.958789| 615.072417 615.402299|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.171555 eV
|
||
UG0W0 HOMO-LUMO gap : -0.171555 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.025857 au
|
||
RPA@UG0W0 correlation energy: -0.028563 au
|
||
GM@UG0W0 total energy : -1.051968 au
|
||
GM@UG0W0 correlation energy: -0.054674 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.016428 | 0.447041 |
|
||
| 2 | 0.024456 | 0.665477 |
|
||
| 3 | 0.317902 | 8.650564 |
|
||
| 4 | 0.328161 | 8.929721 |
|
||
| 5 | 0.453901 | 12.351276 |
|
||
| 6 | 0.454454 | 12.366332 |
|
||
| 7 | 0.581923 | 15.834938 |
|
||
| 8 | 0.581923 | 15.834938 |
|
||
| 9 | 0.591389 | 16.092509 |
|
||
| 10 | 0.597784 | 16.266523 |
|
||
| 11 | 0.597784 | 16.266523 |
|
||
| 12 | 0.625954 | 17.033076 |
|
||
| 13 | 0.641696 | 17.461433 |
|
||
| 14 | 0.643885 | 17.521008 |
|
||
| 15 | 0.825311 | 22.457846 |
|
||
| 16 | 0.825311 | 22.457846 |
|
||
| 17 | 0.844000 | 22.966398 |
|
||
| 18 | 0.844000 | 22.966398 |
|
||
| 19 | 0.939324 | 25.560307 |
|
||
| 20 | 0.983934 | 26.774210 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.447041 eV f = 0.0000 <S**2> = 0.0051
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.512456
|
||
1A -> 4B = -0.258317
|
||
2A -> 1B = 0.764032
|
||
2A -> 3B = 0.273000
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.665477 eV f = 0.0000 <S**2> = 1.9965
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.660999
|
||
1A -> 3B = 0.253278
|
||
2A -> 2B = -0.630965
|
||
2A -> 4B = -0.298289
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.650564 eV f = 0.0000 <S**2> = 0.1870
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.701225
|
||
1A -> 5B = 0.157544
|
||
2A -> 2B = 0.687242
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.929721 eV f = 0.0000 <S**2> = 0.2138
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.733674
|
||
1A -> 4B = -0.194415
|
||
2A -> 1B = -0.615680
|
||
2A -> 5B = -0.179654
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.351276 eV f = 0.0000 <S**2> = 1.0012
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.251356
|
||
1A -> 3B = -0.572237
|
||
2A -> 2B = -0.312319
|
||
2A -> 4B = 0.700151
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.366332 eV f = 0.0000 <S**2> = 0.9741
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.375983
|
||
1A -> 4B = 0.491447
|
||
2A -> 1B = 0.187177
|
||
2A -> 3B = -0.746601
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.834938 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.493612
|
||
2A -> 6B = -0.866218
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.834938 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.493612
|
||
2A -> 7B = -0.866218
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.092509 eV f = 0.0000 <S**2> = 0.9473
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.209814
|
||
1A -> 10B = 0.255322
|
||
2A -> 5B = 0.940248
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.266523 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.753621
|
||
2A -> 8B = 0.653130
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.266523 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.753621
|
||
2A -> 9B = -0.653130
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.033076 eV f = 0.0000 <S**2> = 0.9956
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.292369
|
||
1A -> 5B = 0.855058
|
||
2A -> 2B = -0.176770
|
||
2A -> 4B = 0.241299
|
||
2A -> 10B = 0.287401
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.461433 eV f = 0.0000 <S**2> = 0.8362
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.715233
|
||
1A -> 5B = 0.352421
|
||
2A -> 4B = -0.579242
|
||
2A -> 10B = 0.162054
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.521008 eV f = 0.0000 <S**2> = 0.8773
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.114477
|
||
1A -> 4B = 0.795291
|
||
2A -> 3B = 0.590157
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.457846 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.655457
|
||
2A -> 8B = 0.754528
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.457846 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.655457
|
||
2A -> 9B = -0.754528
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 22.966398 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.867202
|
||
2A -> 6B = 0.496388
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 22.966398 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.867202
|
||
2A -> 7B = 0.496388
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 25.560307 eV f = 0.0000 <S**2> = 0.9962
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.327912
|
||
2A -> 10B = 0.933962
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 26.774210 eV f = 0.0000 <S**2> = 0.9965
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.953519
|
||
2A -> 5B = -0.257215
|
||
2A -> 11B = -0.102569
|
||
|
||
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 = -0.9972938078
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.511 seconds
|
||
|
||
Total CPU time for QuAcK = 17.986 seconds
|
||
|