2719 lines
197 KiB
Plaintext
2719 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.618771 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 1
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Number of spin-down electron 1
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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
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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
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
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||
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
|
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Exponents Contraction
|
||
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
|
||
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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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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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.176 seconds
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Lowdin orthogonalization
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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 | -0.8534883327 | -0.4307132548 | 1.000000 |
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| 2 | -0.8929287611 | -0.4163749083 | 0.053831 |
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||
| 3 | -0.9338241737 | -0.4649538171 | 0.067967 |
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||
| 4 | -0.9759704887 | -0.5351147455 | 0.052003 |
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||
| 5 | -0.9946543618 | -0.5818522303 | 0.026901 |
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||
| 6 | -0.9994625911 | -0.6043210270 | 0.011838 |
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||
| 7 | -1.0004544612 | -0.6143407161 | 0.004972 |
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||
| 8 | -1.0006446129 | -0.6187634741 | 0.002086 |
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||
| 9 | -1.0006802600 | -0.6207099983 | 0.000886 |
|
||
| 10 | -1.0006869025 | -0.6215638406 | 0.000379 |
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||
| 11 | -1.0006881390 | -0.6219371169 | 0.000166 |
|
||
| 12 | -1.0006883692 | -0.6220998322 | 0.000073 |
|
||
| 13 | -1.0006884121 | -0.6221705998 | 0.000032 |
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||
| 14 | -1.0006884201 | -0.6222013242 | 0.000014 |
|
||
| 15 | -1.0006884216 | -0.6222146460 | 0.000006 |
|
||
| 16 | -1.0006884219 | -0.6222204165 | 0.000003 |
|
||
| 17 | -1.0006884219 | -0.6222229143 | 0.000001 |
|
||
| 18 | -1.0006884219 | -0.6222239948 | 0.000000 |
|
||
| 19 | -1.0006884219 | -0.6222244621 | 0.000000 |
|
||
| 20 | -1.0006884219 | -0.6222246641 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.4252791114 au
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One-electron a energy: -0.7126395557 au
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||
One-electron b energy: -0.7126395557 au
|
||
Kinetic energy: 0.9939506334 au
|
||
Kinetic a energy: 0.4969753167 au
|
||
Kinetic b energy: 0.4969753167 au
|
||
Potential energy: -2.4192297448 au
|
||
Potential a energy: -1.2096148724 au
|
||
Potential b energy: -1.2096148724 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2129198052 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.2129198052 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8351444693 au
|
||
Hartree aa energy: 0.3111123321 au
|
||
Hartree ab energy: 0.2129198052 au
|
||
Hartree bb energy: 0.3111123321 au
|
||
Exchange energy: -0.6222246641 au
|
||
Exchange a energy: -0.3111123321 au
|
||
Exchange b energy: -0.3111123321 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2123593062 au
|
||
Nuclear repulsion: 0.2116708843 au
|
||
UHF energy: -1.0006884219 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.598066 eV
|
||
UHF LUMO a energy: 1.405323 eV
|
||
UHF HOMOa-LUMOa gap: 15.003389 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.598066 eV
|
||
UHF LUMO b energy: 1.405323 eV
|
||
UHF HOMOb-LUMOb gap : 15.003389 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.215783
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.977423
|
||
-------------------------------------------------
|
||
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 -0.03254904 0.73502893 0.03734645 -0.00190899 -0.13696164
|
||
2 0.00306035 0.02152168 -0.01459789 -0.38018321 0.04614520
|
||
3 0.01066858 -0.77761940 0.05436062 3.10485430 -0.39414178
|
||
4 0.00446306 0.90342352 0.31316895 -2.01591283 0.18707564
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00012751 0.00121419 0.04399590 0.07802484 0.35949623
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00091575 -0.00494950 -0.16811880 -0.28261995 -1.30690077
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00251827 0.00017607 0.12306660 0.16794659 0.76345683
|
||
14 -0.00017961 0.00872747 0.00062966 -0.02565093 0.00332235
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00017961 0.00872747 0.00062966 -0.02565093 0.00332235
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00008884 0.00855667 -0.00372604 -0.02568348 0.00288455
|
||
20 -0.00006441 0.07780196 -0.01681667 -0.33520415 0.04169462
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00006441 0.07780196 -0.01681667 -0.33520415 0.04169462
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00126185 0.07830001 0.00701046 -0.33244272 0.05350300
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00008605 0.00086192 0.02847638 0.05062641 0.23421223
|
||
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 0.00008605 0.00086192 0.02847638 0.05062641 0.23421223
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00004407 0.00197835 0.06503031 0.11317840 0.52357348
|
||
36 -1.00768362 -0.13370777 -0.09795627 -0.05377650 -0.08601059
|
||
37 0.00540960 0.00327137 -0.25913835 -0.00329710 -0.00310474
|
||
38 0.00630901 -0.05896194 2.69778717 -0.06503243 -0.11604031
|
||
39 0.00221586 -0.08369851 -2.15877813 0.39080847 0.11241357
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00060767 -0.00586404 -0.04872618 -0.08557223 -0.43755518
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00220378 0.01427523 0.17314060 0.31744135 1.57290290
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00151052 -0.01592766 -0.11668429 -0.22585231 -0.98763293
|
||
49 -0.00073490 0.00027764 -0.02404489 0.00178967 0.00083690
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00073490 0.00027764 -0.02404489 0.00178967 0.00083690
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00066595 0.00122645 -0.02404873 -0.00349239 0.00204516
|
||
55 -0.00060276 0.00710801 -0.28386738 -0.00782674 0.01225677
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00060276 0.00710801 -0.28386738 -0.00782674 0.01225677
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00094060 0.00351178 -0.28158013 0.02304019 0.01485976
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00037233 -0.00341790 -0.03137253 -0.05500542 -0.28379969
|
||
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 0.00037233 -0.00341790 -0.03137253 -0.05500542 -0.28379969
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00087845 -0.00755219 -0.07016343 -0.12509635 -0.63410027
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14358429
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.08720346
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.68762859
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.70323490
|
||
5 -0.35545022 -0.00213034 -0.70510511 0.01348612 0.00000000
|
||
6 -0.00213034 0.35545022 0.01348612 0.70510511 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.66827048
|
||
8 1.29539194 0.00776373 2.56759344 -0.04910881 0.00000000
|
||
9 0.00776373 -1.29539194 -0.04910881 -2.56759344 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.43677582
|
||
11 -0.65965249 -0.00395352 -1.39956095 0.02676856 0.00000000
|
||
12 -0.00395352 0.65965249 0.02676856 1.39956095 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.46066752
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00198089
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00304516 0.00001825 -0.00180776 0.00003458 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00198089
|
||
18 0.00001825 -0.00304516 0.00003458 0.00180776 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01037722
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08069954
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01476082 -0.00008847 0.00885833 -0.00016943 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08069954
|
||
24 -0.00008847 0.01476082 -0.00016943 -0.00885833 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02762271
|
||
26 -0.51931052 -0.00311241 -1.02779213 0.01965796 0.00000000
|
||
27 -0.00139191 0.23224272 0.00879131 0.45964261 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
||
29 -0.23224272 -0.00139191 -0.45964261 0.00879131 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.23366869 -0.00140046 -0.45885908 0.00877632 0.00000000
|
||
32 -0.00311241 0.51931052 0.01965796 1.02779213 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
||
34 -0.00140046 0.23366869 0.00877632 0.45885908 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.96514316
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21694993
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11798765
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.83366562
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.72007144
|
||
40 -0.65379778 -0.00391844 0.31293004 -0.00598522 0.00000000
|
||
41 -0.00391844 0.65379778 -0.00598522 -0.31293004 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.53962098
|
||
43 2.36094091 0.01414993 -1.12686166 0.02155280 0.00000000
|
||
44 0.01414993 -2.36094091 0.02155280 1.12686166 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.94913606
|
||
46 -1.32511233 -0.00794185 0.69069641 -0.01321053 0.00000000
|
||
47 -0.00794185 1.32511233 -0.01321053 -0.69069641 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.24336623
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255874
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00149813 -0.00000898 -0.00379755 0.00007263 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255874
|
||
53 -0.00000898 0.00149813 0.00007263 0.00379755 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01277581
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10472018
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00753505 0.00004516 0.01920340 -0.00036729 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10472018
|
||
59 0.00004516 -0.00753505 -0.00036729 -0.01920340 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03622233
|
||
61 -0.95169653 -0.00570384 0.45410922 -0.00868547 0.00000000
|
||
62 -0.00255084 0.42561163 -0.00388426 -0.20308382 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
||
64 -0.42561163 -0.00255084 0.20308382 -0.00388426 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.42635407 -0.00255529 0.20135336 -0.00385116 0.00000000
|
||
67 -0.00570384 0.95169653 -0.00868547 -0.45410922 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
||
69 -0.00255529 0.42635407 -0.00385116 -0.20135336 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.77577995
|
||
11 12 13 14 15
|
||
1 -1.08582986 2.75223615 0.00000000 0.00000000 -0.00536355
|
||
2 -0.43535291 1.22122161 0.00000000 0.00000000 0.10996914
|
||
3 2.29556925 -6.25879292 0.00000000 0.00000000 -0.11746143
|
||
4 -0.06452918 0.64038842 0.00000000 0.00000000 0.31523846
|
||
5 0.00000000 0.00000000 -0.76555148 0.00396607 0.00000000
|
||
6 0.00000000 0.00000000 0.00396607 0.76555148 0.00000000
|
||
7 -0.16102621 -0.08086935 0.00000000 0.00000000 1.04483749
|
||
8 0.00000000 0.00000000 2.88868265 -0.01496531 0.00000000
|
||
9 0.00000000 0.00000000 -0.01496531 -2.88868265 0.00000000
|
||
10 0.58101890 0.29528482 0.00000000 0.00000000 -3.93267807
|
||
11 0.00000000 0.00000000 -0.46907829 0.00243014 0.00000000
|
||
12 0.00000000 0.00000000 0.00243014 0.46907829 0.00000000
|
||
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70 0.00000000 -3.94723005 -2.30188234 -0.18094693 0.08840961
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.00768362 -0.13370777 0.09795627 0.05377650 0.08601059
|
||
2 -0.00540960 0.00327137 0.25913835 0.00329710 0.00310474
|
||
3 -0.00630901 -0.05896194 -2.69778717 0.06503243 0.11604031
|
||
4 -0.00221586 -0.08369851 2.15877813 -0.39080847 -0.11241357
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00060767 0.00586404 -0.04872618 -0.08557223 -0.43755518
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00220378 -0.01427523 0.17314060 0.31744135 1.57290290
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00151052 0.01592766 -0.11668429 -0.22585231 -0.98763293
|
||
14 0.00073490 0.00027764 0.02404489 -0.00178967 -0.00083690
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00073490 0.00027764 0.02404489 -0.00178967 -0.00083690
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00066595 0.00122645 0.02404873 0.00349239 -0.00204516
|
||
20 0.00060276 0.00710801 0.28386738 0.00782674 -0.01225677
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00060276 0.00710801 0.28386738 0.00782674 -0.01225677
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00094060 0.00351178 0.28158013 -0.02304019 -0.01485976
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00037233 0.00341790 -0.03137253 -0.05500542 -0.28379969
|
||
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 0.00037233 0.00341790 -0.03137253 -0.05500542 -0.28379969
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00087845 0.00755219 -0.07016343 -0.12509635 -0.63410027
|
||
36 0.03254904 0.73502893 -0.03734645 0.00190899 0.13696164
|
||
37 -0.00306035 0.02152168 0.01459789 0.38018321 -0.04614520
|
||
38 -0.01066858 -0.77761940 -0.05436062 -3.10485430 0.39414178
|
||
39 -0.00446306 0.90342352 -0.31316895 2.01591283 -0.18707564
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00012751 -0.00121419 0.04399590 0.07802484 0.35949623
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00091575 0.00494950 -0.16811880 -0.28261995 -1.30690077
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00251827 -0.00017607 0.12306660 0.16794659 0.76345683
|
||
49 0.00017961 0.00872747 -0.00062966 0.02565093 -0.00332235
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00017961 0.00872747 -0.00062966 0.02565093 -0.00332235
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00008884 0.00855667 0.00372604 0.02568348 -0.00288455
|
||
55 0.00006441 0.07780196 0.01681667 0.33520415 -0.04169462
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00006441 0.07780196 0.01681667 0.33520415 -0.04169462
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00126185 0.07830001 -0.00701046 0.33244272 -0.05350300
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00008605 -0.00086192 0.02847638 0.05062641 0.23421223
|
||
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 0.00008605 -0.00086192 0.02847638 0.05062641 0.23421223
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00004407 -0.00197835 0.06503031 0.11317840 0.52357348
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21694993
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11798765
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.83366562
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.72007144
|
||
5 0.65380078 -0.00338036 0.31296230 -0.00395345 0.00000000
|
||
6 0.00338036 0.65380078 -0.00395345 -0.31296230 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.53962098
|
||
8 -2.36095175 0.01220688 -1.12697784 0.01423637 0.00000000
|
||
9 -0.01220688 -2.36095175 0.01423637 1.12697784 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.94913606
|
||
11 1.32511842 -0.00685129 0.69076762 -0.00872601 0.00000000
|
||
12 0.00685129 1.32511842 -0.00872601 -0.69076762 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.24336623
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00255874
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00149814 0.00000775 0.00379794 -0.00004798 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00255874
|
||
18 -0.00000775 -0.00149814 -0.00004798 -0.00379794 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01277581
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10472018
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00753508 -0.00003896 -0.01920538 0.00024261 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10472018
|
||
24 0.00003896 0.00753508 0.00024261 0.01920538 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03622233
|
||
26 0.95170091 -0.00492060 0.45415604 -0.00573705 0.00000000
|
||
27 0.00220056 0.42561358 -0.00256569 -0.20310476 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
||
29 0.42561358 -0.00220056 0.20310476 -0.00256569 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.42635603 -0.00220440 0.20137412 -0.00254383 0.00000000
|
||
32 0.00492060 0.95170091 -0.00573705 -0.45415604 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
|
||
34 0.00220440 0.42635603 -0.00254383 -0.20137412 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.77577995
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.14358429
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.08720346
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68762859
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.70323490
|
||
40 0.35545185 -0.00183780 -0.70517780 0.00890805 0.00000000
|
||
41 0.00183780 0.35545185 0.00890805 0.70517780 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.66827048
|
||
43 -1.29539789 0.00669762 2.56785816 -0.03243806 0.00000000
|
||
44 -0.00669762 -1.29539789 -0.03243806 -2.56785816 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.43677582
|
||
46 0.65965552 -0.00341063 -1.39970524 0.01768155 0.00000000
|
||
47 0.00341063 0.65965552 0.01768155 1.39970524 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.46066752
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00198089
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00304517 -0.00001574 0.00180795 -0.00002284 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00198089
|
||
53 0.00001574 0.00304517 -0.00002284 -0.00180795 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01037722
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08069954
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01476089 0.00007632 -0.00885925 0.00011191 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08069954
|
||
59 -0.00007632 -0.01476089 0.00011191 0.00885925 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02762271
|
||
61 0.51931290 -0.00268501 -1.02789809 0.01298476 0.00000000
|
||
62 0.00120077 0.23224379 0.00580696 0.45969000 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
||
64 0.23224379 -0.00120077 -0.45969000 0.00580696 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.23366976 -0.00120815 -0.45890639 0.00579706 0.00000000
|
||
67 0.00268501 0.51931290 0.01298476 1.02789809 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
|
||
69 0.00120815 0.23366976 0.00579706 0.45890639 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.96514316
|
||
11 12 13 14 15
|
||
1 -2.63033661 -1.13673069 0.00000000 0.00000000 -0.05154455
|
||
2 -1.20076001 -0.55746391 0.00000000 0.00000000 -0.12728845
|
||
3 6.15299548 2.78865289 0.00000000 0.00000000 0.32291856
|
||
4 -0.62390241 -0.43764075 0.00000000 0.00000000 -0.33039967
|
||
5 0.00000000 0.00000000 -2.03784394 -0.05385588 0.00000000
|
||
6 0.00000000 0.00000000 0.05385588 -2.03784394 0.00000000
|
||
7 -0.04891561 0.16822342 0.00000000 0.00000000 -1.96085558
|
||
8 0.00000000 0.00000000 7.73645187 0.20445797 0.00000000
|
||
9 0.00000000 0.00000000 -0.20445797 7.73645187 0.00000000
|
||
10 0.17414125 -0.60918397 0.00000000 0.00000000 7.45313741
|
||
11 0.00000000 0.00000000 -1.45202998 -0.03837406 0.00000000
|
||
12 0.00000000 0.00000000 0.03837406 -1.45202998 0.00000000
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||
13 -0.06109217 0.17736540 0.00000000 0.00000000 -1.60949748
|
||
14 -0.05170894 -0.03085681 0.00000000 0.00000000 0.01838420
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01236424 0.00032676 0.00000000
|
||
17 -0.05170894 -0.03085681 0.00000000 0.00000000 0.01838420
|
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18 0.00000000 0.00000000 -0.00032676 0.01236424 0.00000000
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||
19 -0.05893560 -0.00859409 0.00000000 0.00000000 -0.03079193
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20 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
|
||
24 0.00000000 0.00000000 0.00215698 -0.08161759 0.00000000
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25 -0.85241298 -0.49766871 0.00000000 0.00000000 0.24272339
|
||
26 0.00000000 0.00000000 -3.01221835 -0.07960652 0.00000000
|
||
27 0.00000000 0.00000000 0.03560112 -1.34710500 0.00000000
|
||
28 -0.03351449 0.11303177 0.00000000 0.00000000 -1.28973091
|
||
29 0.00000000 0.00000000 -1.34710500 -0.03560112 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.34886606 -0.03564766 0.00000000
|
||
32 0.00000000 0.00000000 0.07960652 -3.01221835 0.00000000
|
||
33 -0.03351449 0.11303177 0.00000000 0.00000000 -1.28973091
|
||
34 0.00000000 0.00000000 0.03564766 -1.34886606 0.00000000
|
||
35 -0.07226998 0.24509751 0.00000000 0.00000000 -2.88215269
|
||
36 -1.08582986 2.75223615 0.00000000 0.00000000 -0.00536355
|
||
37 -0.43535291 1.22122161 0.00000000 0.00000000 0.10996914
|
||
38 2.29556925 -6.25879292 0.00000000 0.00000000 -0.11746143
|
||
39 -0.06452918 0.64038842 0.00000000 0.00000000 0.31523846
|
||
40 0.00000000 0.00000000 -0.76529455 -0.02022511 0.00000000
|
||
41 0.00000000 0.00000000 0.02022511 -0.76529455 0.00000000
|
||
42 0.16102621 0.08086935 0.00000000 0.00000000 -1.04483749
|
||
43 0.00000000 0.00000000 2.88771315 0.07631612 0.00000000
|
||
44 0.00000000 0.00000000 -0.07631612 2.88771315 0.00000000
|
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45 -0.58101890 -0.29528482 0.00000000 0.00000000 3.93267807
|
||
46 0.00000000 0.00000000 -0.46892086 -0.01239258 0.00000000
|
||
47 0.00000000 0.00000000 0.01239258 -0.46892086 0.00000000
|
||
48 0.20497710 0.07430719 0.00000000 0.00000000 -0.95100378
|
||
49 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.02655797 -0.00070187 0.00000000
|
||
52 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
|
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53 0.00000000 0.00000000 0.00070187 -0.02655797 0.00000000
|
||
54 -0.03468901 0.05195249 0.00000000 0.00000000 0.03420199
|
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55 -0.37827264 0.92034534 0.00000000 0.00000000 0.10700849
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 0.17026741 0.00449981 0.00000000
|
||
58 -0.37827264 0.92034534 0.00000000 0.00000000 0.10700849
|
||
59 0.00000000 0.00000000 -0.00449981 0.17026741 0.00000000
|
||
60 -0.26791608 0.97400848 0.00000000 0.00000000 -0.32026627
|
||
61 0.00000000 0.00000000 -1.13145355 -0.02990191 0.00000000
|
||
62 0.00000000 0.00000000 0.01337254 -0.50600141 0.00000000
|
||
63 0.10810370 0.05371655 0.00000000 0.00000000 -0.68470830
|
||
64 0.00000000 0.00000000 -0.50600141 -0.01337254 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.51036301 -0.01348781 0.00000000
|
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67 0.00000000 0.00000000 0.02990191 -1.13145355 0.00000000
|
||
68 0.10810370 0.05371655 0.00000000 0.00000000 -0.68470830
|
||
69 0.00000000 0.00000000 0.01348781 -0.51036301 0.00000000
|
||
70 0.23493357 0.11727896 0.00000000 0.00000000 -1.52736457
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 -0.18007545 -0.02244444 0.00000000
|
||
2 0.00000000 0.00000000 -0.06944160 -0.14240834 0.00000000
|
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3 0.00000000 0.00000000 0.52469216 0.13008744 0.00000000
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4 0.00000000 0.00000000 0.00775927 -0.11985285 0.00000000
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5 -0.86206964 -0.00526916 0.00000000 0.00000000 -0.16484515
|
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6 -0.00526916 0.86206964 0.00000000 0.00000000 0.00513240
|
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7 0.00000000 0.00000000 -0.75041944 0.64621718 0.00000000
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8 3.27611149 0.02002430 0.00000000 0.00000000 0.63616472
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9 0.02002430 -3.27611149 0.00000000 0.00000000 -0.01980679
|
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10 0.00000000 0.00000000 2.89129712 -2.46336015 0.00000000
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11 -0.67999072 -0.00415625 0.00000000 0.00000000 -0.13563767
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12 -0.00415625 0.67999072 0.00000000 0.00000000 0.00422304
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13 0.00000000 0.00000000 -0.45512532 0.45601659 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.04142167 -0.00025318 0.00000000 0.00000000 -0.11917920
|
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17 0.00000000 0.00000000 -0.03882367 -0.04051955 0.00000000
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18 -0.00025318 0.04142167 0.00000000 0.00000000 0.00371061
|
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19 0.00000000 0.00000000 0.05958691 0.09592678 0.00000000
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20 0.00000000 0.00000000 0.14598788 0.35391259 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.28429422 0.00173767 0.00000000 0.00000000 0.86842217
|
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23 0.00000000 0.00000000 0.14598788 0.35391259 0.00000000
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||
24 0.00173767 -0.28429422 0.00000000 0.00000000 -0.02703806
|
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25 0.00000000 0.00000000 -0.57346052 -0.58834402 0.00000000
|
||
26 -1.27274205 -0.00777928 0.00000000 0.00000000 -0.24144160
|
||
27 -0.00347900 0.56918755 0.00000000 0.00000000 0.00336180
|
||
28 0.00000000 0.00000000 -0.49428197 0.43120328 0.00000000
|
||
29 -0.56918755 -0.00347900 0.00000000 0.00000000 -0.10797597
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.56483135 -0.00345237 0.00000000 0.00000000 -0.10790914
|
||
32 -0.00777928 1.27274205 0.00000000 0.00000000 0.00751721
|
||
33 0.00000000 0.00000000 -0.49428197 0.43120328 0.00000000
|
||
34 -0.00345237 0.56483135 0.00000000 0.00000000 0.00335972
|
||
35 0.00000000 0.00000000 -1.11135207 0.95956121 0.00000000
|
||
36 0.00000000 0.00000000 -0.21141972 -0.07780565 0.00000000
|
||
37 0.00000000 0.00000000 -0.16351171 -0.13731866 0.00000000
|
||
38 0.00000000 0.00000000 0.69447466 0.23143064 0.00000000
|
||
39 0.00000000 0.00000000 -0.14979258 -0.03868901 0.00000000
|
||
40 2.04761870 0.01251549 0.00000000 0.00000000 -0.56031681
|
||
41 0.01251549 -2.04761870 0.00000000 0.00000000 0.01744529
|
||
42 0.00000000 0.00000000 1.58119343 -1.11942037 0.00000000
|
||
43 -7.73387817 -0.04727114 0.00000000 0.00000000 2.13485549
|
||
44 -0.04727114 7.73387817 0.00000000 0.00000000 -0.06646806
|
||
45 0.00000000 0.00000000 -6.00800683 4.23737980 0.00000000
|
||
46 1.44445847 0.00882884 0.00000000 0.00000000 -0.44263079
|
||
47 0.00882884 -1.44445847 0.00000000 0.00000000 0.01378117
|
||
48 0.00000000 0.00000000 1.08488277 -0.84422167 0.00000000
|
||
49 0.00000000 0.00000000 -0.02373399 -0.04800274 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00949641 -0.00005804 0.00000000 0.00000000 0.08324184
|
||
52 0.00000000 0.00000000 -0.02373399 -0.04800274 0.00000000
|
||
53 -0.00005804 0.00949641 0.00000000 0.00000000 -0.00259171
|
||
54 0.00000000 0.00000000 0.03563805 0.10230453 0.00000000
|
||
55 0.00000000 0.00000000 0.04685212 0.34126783 0.00000000
|
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58 -0.02132403 -0.51285182 0.00000000 0.00000000 -0.27740424
|
||
59 0.00000000 0.00000000 0.03065592 -0.54029909 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.49795724
|
||
61 0.00000000 0.00000000 0.04380672 0.00248554 0.00000000
|
||
62 0.00000000 0.00000000 -0.00111157 0.01959096 0.00000000
|
||
63 0.00000184 0.00004426 0.00000000 0.00000000 -0.15761517
|
||
64 0.00000000 0.00000000 0.01959096 0.00111157 0.00000000
|
||
65 -0.00005110 0.00000212 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.02401154 0.00136239 0.00000000
|
||
67 0.00000000 0.00000000 -0.00248554 0.04380672 0.00000000
|
||
68 -0.00000184 -0.00004426 0.00000000 0.00000000 -0.15761517
|
||
69 0.00000000 0.00000000 -0.00136239 0.02401154 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.43082961
|
||
61 62 63 64 65
|
||
1 14.10492467 -2.68293835 0.00000000 0.00000000 0.00000000
|
||
2 -3.12846614 0.54506221 0.00000000 0.00000000 0.00000000
|
||
3 -9.40050285 1.87531366 0.00000000 0.00000000 0.00000000
|
||
4 -3.71863080 0.68195190 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 1.34712041 -0.11808437 0.31794717
|
||
6 0.00000000 0.00000000 -0.11808437 -1.34712041 -0.01960688
|
||
7 0.18010481 0.78685499 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.00000000 -8.88160265 0.77853355 -1.96631081
|
||
9 0.00000000 0.00000000 0.77853355 8.88160265 0.12125669
|
||
10 -1.27430117 -5.00442059 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.65763341 -0.05764609 0.17227972
|
||
12 0.00000000 0.00000000 -0.05764609 -0.65763341 -0.01062399
|
||
13 0.06949490 0.43296819 0.00000000 0.00000000 0.00000000
|
||
14 -0.58447121 0.15396615 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00162759 -0.00014267 -0.02552324
|
||
17 -0.58447121 0.15396615 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00014267 -0.00162759 0.00157394
|
||
19 -0.55868631 0.04041573 0.00000000 0.00000000 0.00000000
|
||
20 0.94728010 -0.23524424 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00177863 0.00015591 0.02373374
|
||
23 0.94728010 -0.23524424 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00015591 0.00177863 -0.00146359
|
||
25 0.92135467 -0.12905523 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 4.97847671 -0.43639772 1.07742698
|
||
27 0.00000000 0.00000000 -0.19516299 -2.22644247 -0.02971368
|
||
28 0.32892119 1.22522293 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 2.22644247 -0.19516299 0.48183999
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 2.22529964 -0.19506282 0.49181477
|
||
32 0.00000000 0.00000000 -0.43639772 -4.97847671 -0.06644180
|
||
33 0.32892119 1.22522293 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.19506282 -2.22529964 -0.03032879
|
||
35 0.72466388 2.78405086 0.00000000 0.00000000 0.00000000
|
||
36 1.19763721 12.04646730 -0.00000000 0.00000000 0.00000000
|
||
37 -0.31513625 -2.66495038 0.00000000 0.00000000 0.00000000
|
||
38 -0.68593488 -8.01975607 0.00000000 0.00000000 0.00000000
|
||
39 -0.37155817 -3.19331869 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.23193625 -0.02033081 -1.34867644
|
||
41 0.00000000 0.00000000 -0.02033081 -0.23193625 0.08316897
|
||
42 -0.30230789 -0.17692151 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.00000000 -1.66310585 0.14578266 8.90479139
|
||
44 0.00000000 0.00000000 0.14578266 1.66310585 -0.54913267
|
||
45 2.06407760 1.23949554 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.09822557 -0.00861015 -0.66890408
|
||
47 0.00000000 0.00000000 -0.00861015 -0.09822557 0.04124938
|
||
48 -0.18253561 -0.03410189 0.00000000 0.00000000 0.00000000
|
||
49 -0.01046318 -0.51232778 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.02532982 0.00222033 -0.00870425
|
||
52 -0.01046318 -0.51232778 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00222033 0.02532982 0.00053677
|
||
54 -0.11609062 -0.44423801 0.00000000 0.00000000 0.00000000
|
||
55 0.02354644 0.81868111 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.02317637 -0.00203157 0.00775131
|
||
58 0.02354644 0.81868111 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00203157 -0.02317637 -0.00047800
|
||
60 0.12296344 0.74437326 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.95588688 -0.08379006 -4.98480681
|
||
62 0.00000000 0.00000000 -0.03747205 -0.42748561 0.13747283
|
||
63 -0.50242547 -0.32925792 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.42748561 -0.03747205 -2.22927337
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.41768595 -0.03661305 -2.23215188
|
||
67 0.00000000 0.00000000 -0.08379006 -0.95588688 0.30739858
|
||
68 -0.50242547 -0.32925792 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.03661305 -0.41768595 0.13765033
|
||
70 -1.16927072 -0.70109240 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 2.18487790 2.31262894 -57.23447696 51.54779450
|
||
2 0.00000000 -0.48876448 -0.48722591 27.75424576 -24.88457187
|
||
3 0.00000000 -1.39011199 -1.62308411 33.68546027 -30.62479420
|
||
4 0.00000000 -0.63582704 -0.48341614 16.15051885 -14.34927995
|
||
5 0.01960688 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.31794717 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.16391947 0.69051885 0.11353347 0.05857457
|
||
8 -0.12125669 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.96631081 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 7.16826254 -4.19276367 -0.40765055 -0.20581121
|
||
11 0.01062399 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.17227972 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.56087835 0.43627390 0.02079623 -0.01522221
|
||
14 0.00000000 -0.09078816 -0.07890941 -3.71129722 3.31734732
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00157394 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.09078816 -0.07890941 -3.71129722 3.31734732
|
||
18 -0.02552324 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.11662194 -0.14858035 -3.68001987 3.36620006
|
||
20 0.00000000 0.12898746 0.14126380 -3.43410317 3.19236212
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00146359 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.12898746 0.14126380 -3.43410317 3.19236212
|
||
24 0.02373374 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.16853499 0.22705808 -3.50803434 3.09060048
|
||
26 0.06644180 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.48183999 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.77889432 1.01297802 0.09628729 0.05975947
|
||
29 0.02971368 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.03032879 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 1.07742698 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.77889432 1.01297802 0.09628729 0.05975947
|
||
34 0.49181477 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.94723005 2.30188234 0.18094693 0.08840961
|
||
36 0.00000000 8.25675491 -1.10256033 -51.46126289 -57.31569169
|
||
37 0.00000000 -1.80290470 0.23507438 24.96592797 27.68150002
|
||
38 0.00000000 -5.51596991 0.81132133 30.25663925 34.01713417
|
||
39 0.00000000 -2.13951579 0.16674236 14.54235588 15.97811608
|
||
40 -0.08316897 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.34867644 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.55124280 1.41225451 -0.11907592 0.04629027
|
||
43 0.54913267 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 8.90479139 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -3.44498216 -8.76362681 0.42710552 -0.16176185
|
||
46 -0.04124938 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.66890408 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.22611181 0.77536355 -0.01905269 -0.01731512
|
||
49 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00053677 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726
|
||
53 -0.00870425 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.36650077 0.08724262 -3.30310829 -3.73657940
|
||
55 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00047800 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524
|
||
59 0.00775131 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.58532760 -0.12667442 -3.16115137 -3.44412864
|
||
61 -0.30739858 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -2.22927337 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510
|
||
64 -0.13747283 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.13765033 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -4.98480681 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510
|
||
69 -2.23215188 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 1.90271944 4.83299913 -0.18926659 0.06887622
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49971973
|
||
2 0.05164466
|
||
3 0.25320899
|
||
4 0.35490563
|
||
5 0.44620410
|
||
6 0.45897406
|
||
7 0.45897406
|
||
8 0.56716448
|
||
9 0.56716448
|
||
10 0.75152393
|
||
11 1.10902601
|
||
12 1.23693167
|
||
13 1.81037192
|
||
14 1.81037192
|
||
15 1.86347502
|
||
16 1.89591465
|
||
17 1.89591465
|
||
18 1.93898916
|
||
19 2.04102522
|
||
20 2.06223059
|
||
21 2.06223059
|
||
22 2.06768229
|
||
23 2.06768229
|
||
24 2.11265858
|
||
25 2.11265858
|
||
26 2.15482829
|
||
27 2.15482829
|
||
28 2.48569405
|
||
29 3.08636970
|
||
30 3.15860318
|
||
31 4.43005782
|
||
32 4.43005782
|
||
33 4.49220218
|
||
34 4.49220218
|
||
35 4.53489088
|
||
36 4.58306459
|
||
37 6.05451024
|
||
38 6.05451024
|
||
39 6.05451407
|
||
40 6.05451407
|
||
41 6.05618019
|
||
42 6.05618019
|
||
43 6.06923422
|
||
44 6.08597635
|
||
45 6.08597635
|
||
46 6.08600910
|
||
47 6.08600910
|
||
48 6.08766922
|
||
49 6.08766922
|
||
50 6.11132874
|
||
51 8.08244791
|
||
52 8.11147725
|
||
53 8.11147725
|
||
54 8.12000252
|
||
55 8.12000252
|
||
56 8.16406998
|
||
57 8.16406998
|
||
58 8.18122209
|
||
59 8.18122209
|
||
60 8.36149774
|
||
61 9.64985175
|
||
62 9.69854295
|
||
63 9.70147418
|
||
64 9.70147418
|
||
65 9.74786797
|
||
66 9.74786797
|
||
67 9.76212966
|
||
68 9.80913041
|
||
69 22.53354137
|
||
70 22.64572287
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49971973
|
||
2 0.05164466
|
||
3 0.25320899
|
||
4 0.35490563
|
||
5 0.44620410
|
||
6 0.45897406
|
||
7 0.45897406
|
||
8 0.56716448
|
||
9 0.56716448
|
||
10 0.75152393
|
||
11 1.10902601
|
||
12 1.23693167
|
||
13 1.81037192
|
||
14 1.81037192
|
||
15 1.86347502
|
||
16 1.89591465
|
||
17 1.89591465
|
||
18 1.93898916
|
||
19 2.04102522
|
||
20 2.06223059
|
||
21 2.06223059
|
||
22 2.06768229
|
||
23 2.06768229
|
||
24 2.11265858
|
||
25 2.11265858
|
||
26 2.15482829
|
||
27 2.15482829
|
||
28 2.48569405
|
||
29 3.08636970
|
||
30 3.15860318
|
||
31 4.43005782
|
||
32 4.43005782
|
||
33 4.49220218
|
||
34 4.49220218
|
||
35 4.53489088
|
||
36 4.58306459
|
||
37 6.05451024
|
||
38 6.05451024
|
||
39 6.05451407
|
||
40 6.05451407
|
||
41 6.05618019
|
||
42 6.05618019
|
||
43 6.06923422
|
||
44 6.08597635
|
||
45 6.08597635
|
||
46 6.08600910
|
||
47 6.08600910
|
||
48 6.08766922
|
||
49 6.08766922
|
||
50 6.11132874
|
||
51 8.08244791
|
||
52 8.11147725
|
||
53 8.11147725
|
||
54 8.12000252
|
||
55 8.12000252
|
||
56 8.16406998
|
||
57 8.16406998
|
||
58 8.18122209
|
||
59 8.18122209
|
||
60 8.36149774
|
||
61 9.64985175
|
||
62 9.69854295
|
||
63 9.70147418
|
||
64 9.70147418
|
||
65 9.74786797
|
||
66 9.74786797
|
||
67 9.76212966
|
||
68 9.80913041
|
||
69 22.53354137
|
||
70 22.64572287
|
||
|
||
Total CPU time for UHF = 1.755 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.886 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 | 0.556127 | 15.132992 |
|
||
| 2 | 0.561019 | 15.266098 |
|
||
| 3 | 0.792906 | 21.576060 |
|
||
| 4 | 0.798751 | 21.735128 |
|
||
| 5 | 0.855710 | 23.285058 |
|
||
| 6 | 0.857582 | 23.336007 |
|
||
| 7 | 0.975467 | 26.543807 |
|
||
| 8 | 0.992259 | 27.000734 |
|
||
| 9 | 0.992259 | 27.000734 |
|
||
| 10 | 0.999230 | 27.190441 |
|
||
| 11 | 1.011566 | 27.526101 |
|
||
| 12 | 1.011566 | 27.526101 |
|
||
| 13 | 1.086324 | 29.560394 |
|
||
| 14 | 1.086324 | 29.560394 |
|
||
| 15 | 1.090085 | 29.662723 |
|
||
| 16 | 1.090085 | 29.662723 |
|
||
| 17 | 1.277539 | 34.763609 |
|
||
| 18 | 1.280726 | 34.850322 |
|
||
| 19 | 1.663655 | 45.270370 |
|
||
| 20 | 1.671025 | 45.470915 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.598066 -13.598066| 0.072966 0.072966| 0.960398 0.960398| -13.527990 -13.527990|
|
||
| 2| 1.405323 1.405323| -0.828255 -0.828255| 0.979253 0.979253| 0.594251 0.594251|
|
||
| 3| 6.890168 6.890168| -0.164314 -0.164314| 0.993491 0.993491| 6.726923 6.726923|
|
||
| 4| 9.657474 9.657474| -0.955983 -0.955983| 0.968479 0.968479| 8.731624 8.731624|
|
||
| 5| 12.141832 12.141832| -0.604701 -0.604701| 0.972889 0.972889| 11.553525 11.553525|
|
||
| 6| 12.489320 12.489320| -0.370822 -0.370822| 0.987115 0.987115| 12.123277 12.123277|
|
||
| 7| 12.489320 12.489320| -0.370822 -0.370822| 0.987115 0.987115| 12.123277 12.123277|
|
||
| 8| 15.433332 15.433332| -0.600294 -0.600294| 0.976168 0.976168| 14.847344 14.847344|
|
||
| 9| 15.433332 15.433332| -0.600294 -0.600294| 0.976168 0.976168| 14.847344 14.847344|
|
||
| 10| 20.450008 20.450008| -0.703933 -0.703933| 0.956958 0.956958| 19.776374 19.776374|
|
||
| 11| 30.178135 30.178135| -1.010249 -1.010249| 0.484613 0.484613| 29.688555 29.688555|
|
||
| 12| 33.658625 33.658625| -1.412705 -1.412705| 0.206131 0.206131| 33.367422 33.367422|
|
||
| 13| 49.262729 49.262729| -0.878325 -0.878325| 0.891866 0.891866| 48.479381 48.479381|
|
||
| 14| 49.262729 49.262729| -0.878325 -0.878325| 0.891866 0.891866| 48.479381 48.479381|
|
||
| 15| 50.707738 50.707738| -0.756198 -0.756198| 0.867165 0.867165| 50.051991 50.051991|
|
||
| 16| 51.590465 51.590465| -0.974020 -0.974020| 0.897929 0.897929| 50.715864 50.715864|
|
||
| 17| 51.590465 51.590465| -0.974020 -0.974020| 0.897929 0.897929| 50.715864 50.715864|
|
||
| 18| 52.762582 52.762582| -0.728756 -0.728756| 0.817436 0.817436| 52.166871 52.166871|
|
||
| 19| 55.539125 55.539125| 0.739962 0.739962| 0.157926 0.157926| 55.655985 55.655985|
|
||
| 20| 56.116153 56.116153| -0.564062 -0.564062| 0.913513 0.913513| 55.600875 55.600875|
|
||
| 21| 56.116153 56.116153| -0.564062 -0.564062| 0.913513 0.913513| 55.600875 55.600875|
|
||
| 22| 56.264501 56.264501| -0.611040 -0.611040| 0.950672 0.950672| 55.683602 55.683602|
|
||
| 23| 56.264501 56.264501| -0.611040 -0.611040| 0.950672 0.950672| 55.683602 55.683602|
|
||
| 24| 57.488368 57.488368| -0.711091 -0.711091| 0.945979 0.945979| 56.815691 56.815691|
|
||
| 25| 57.488368 57.488368| -0.711091 -0.711091| 0.945979 0.945979| 56.815691 56.815691|
|
||
| 26| 58.635864 58.635864| -0.754708 -0.754708| 0.877752 0.877752| 57.973419 57.973419|
|
||
| 27| 58.635864 58.635864| -0.754708 -0.754708| 0.877752 0.877752| 57.973419 57.973419|
|
||
| 28| 67.639180 67.639180| -3.287512 -3.287512| 0.169268 0.169268| 67.082708 67.082708|
|
||
| 29| 83.984397 83.984397| -0.019453 -0.019453| 0.557822 0.557822| 83.973546 83.973546|
|
||
| 30| 85.949971 85.949971| -0.025796 -0.025796| 0.283919 0.283919| 85.942646 85.942646|
|
||
| 31| 120.548013 120.548013| -0.633582 -0.633582| 0.742219 0.742219| 120.077757 120.077757|
|
||
| 32| 120.548013 120.548013| -0.633582 -0.633582| 0.742219 0.742219| 120.077757 120.077757|
|
||
| 33| 122.239048 122.239048| -0.780492 -0.780492| 0.806387 0.806387| 121.609669 121.609669|
|
||
| 34| 122.239048 122.239048| -0.780492 -0.780492| 0.806387 0.806387| 121.609669 121.609669|
|
||
| 35| 123.400666 123.400666| -0.534300 -0.534300| 0.845250 0.845250| 122.949049 122.949049|
|
||
| 36| 124.711540 124.711540| -0.698090 -0.698090| 0.748058 0.748058| 124.189328 124.189328|
|
||
| 37| 164.751615 164.751615| -0.842202 -0.842202| 0.955049 0.955049| 163.947271 163.947271|
|
||
| 38| 164.751615 164.751615| -0.842202 -0.842202| 0.955049 0.955049| 163.947271 163.947271|
|
||
| 39| 164.751719 164.751719| -0.845406 -0.845406| 0.955441 0.955441| 163.943984 163.943984|
|
||
| 40| 164.751719 164.751719| -0.845406 -0.845406| 0.955441 0.955441| 163.943984 163.943984|
|
||
| 41| 164.797057 164.797057| -0.825100 -0.825100| 0.952437 0.952437| 164.011201 164.011201|
|
||
| 42| 164.797057 164.797057| -0.825100 -0.825100| 0.952437 0.952437| 164.011201 164.011201|
|
||
| 43| 165.152275 165.152275| -0.807125 -0.807125| 0.949854 0.949854| 164.385624 164.385624|
|
||
| 44| 165.607852 165.607852| -0.880428 -0.880428| 0.952984 0.952984| 164.768818 164.768818|
|
||
| 45| 165.607852 165.607852| -0.880428 -0.880428| 0.952984 0.952984| 164.768818 164.768818|
|
||
| 46| 165.608743 165.608743| -0.883420 -0.883420| 0.953366 0.953366| 164.766521 164.766521|
|
||
| 47| 165.608743 165.608743| -0.883420 -0.883420| 0.953366 0.953366| 164.766521 164.766521|
|
||
| 48| 165.653917 165.653917| -0.873379 -0.873379| 0.892362 0.892362| 164.874547 164.874547|
|
||
| 49| 165.653917 165.653917| -0.873379 -0.873379| 0.892362 0.892362| 164.874547 164.874547|
|
||
| 50| 166.297725 166.297725| -0.874272 -0.874272| 0.927250 0.927250| 165.487056 165.487056|
|
||
| 51| 219.934610 219.934610| -1.920291 -1.920291| 0.887411 0.887411| 218.230522 218.230522|
|
||
| 52| 220.724539 220.724539| -2.169215 -2.169215| 0.837942 0.837942| 218.906863 218.906863|
|
||
| 53| 220.724539 220.724539| -2.169215 -2.169215| 0.837942 0.837942| 218.906863 218.906863|
|
||
| 54| 220.956523 220.956523| -2.288515 -2.288515| 0.865992 0.865992| 218.974688 218.974688|
|
||
| 55| 220.956523 220.956523| -2.288515 -2.288515| 0.865992 0.865992| 218.974688 218.974688|
|
||
| 56| 222.155660 222.155660| -2.382485 -2.382485| 0.859479 0.859479| 220.107964 220.107964|
|
||
| 57| 222.155660 222.155660| -2.382485 -2.382485| 0.859479 0.859479| 220.107964 220.107964|
|
||
| 58| 222.622392 222.622392| -2.373840 -2.373840| 0.837606 0.837606| 220.634049 220.634049|
|
||
| 59| 222.622392 222.622392| -2.373840 -2.373840| 0.837606 0.837606| 220.634049 220.634049|
|
||
| 60| 227.527943 227.527943| -3.737118 -3.737118| 0.543151 0.543151| 225.498123 225.498123|
|
||
| 61| 262.585841 262.585841| -2.676845 -2.676845| 0.631777 0.631777| 260.894673 260.894673|
|
||
| 62| 263.910796 263.910796| -2.551369 -2.551369| 0.746404 0.746404| 262.006444 262.006444|
|
||
| 63| 263.990559 263.990559| -1.791367 -1.791367| 0.905717 0.905717| 262.368087 262.368087|
|
||
| 64| 263.990559 263.990559| -1.791367 -1.791367| 0.905717 0.905717| 262.368087 262.368087|
|
||
| 65| 265.252998 265.252998| -1.873491 -1.873491| 0.859268 0.859268| 263.643166 263.643166|
|
||
| 66| 265.252998 265.252998| -1.873491 -1.873491| 0.859268 0.859268| 263.643166 263.643166|
|
||
| 67| 265.641078 265.641078| -2.240561 -2.240561| 0.758219 0.758219| 263.942243 263.942243|
|
||
| 68| 266.920034 266.920034| -1.929546 -1.929546| 0.897554 0.897554| 265.188162 265.188162|
|
||
| 69| 613.168893 613.168893| -1.013073 -1.013073| 0.964362 0.964362| 612.191924 612.191924|
|
||
| 70| 616.221507 616.221507| -1.152768 -1.152768| 0.952936 0.952936| 615.122994 615.122994|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.527990 eV
|
||
UG0W0 LUMO energy: 0.594251 eV
|
||
UG0W0 HOMO-LUMO gap : 14.122241 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.029571 au
|
||
RPA@UG0W0 correlation energy: -0.028883 au
|
||
GM@UG0W0 total energy : -1.055719 au
|
||
GM@UG0W0 correlation energy: -0.055031 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.312164 | 8.494407 |
|
||
| 2 | 0.317862 | 8.649461 |
|
||
| 3 | 0.477617 | 12.996632 |
|
||
| 4 | 0.487046 | 13.253195 |
|
||
| 5 | 0.591381 | 16.092284 |
|
||
| 6 | 0.591381 | 16.092284 |
|
||
| 7 | 0.602220 | 16.387229 |
|
||
| 8 | 0.611259 | 16.633204 |
|
||
| 9 | 0.611259 | 16.633204 |
|
||
| 10 | 0.627271 | 17.068920 |
|
||
| 11 | 0.632925 | 17.222774 |
|
||
| 12 | 0.633733 | 17.244763 |
|
||
| 13 | 0.826552 | 22.491620 |
|
||
| 14 | 0.826552 | 22.491620 |
|
||
| 15 | 0.829639 | 22.575627 |
|
||
| 16 | 0.829639 | 22.575627 |
|
||
| 17 | 0.957993 | 26.068326 |
|
||
| 18 | 0.964513 | 26.245748 |
|
||
| 19 | 1.237897 | 33.684887 |
|
||
| 20 | 1.241121 | 33.772611 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 0.803555 0.645700 0.136829
|
||
3 0.000000 -0.000000 -0.505796 0.255829 0.081459
|
||
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 -0.971405 0.943628 0.378848
|
||
8 1.337586 0.019580 -0.000000 1.789520 0.729240
|
||
9 0.019580 -1.337586 0.000000 1.789520 0.729240
|
||
10 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
11 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
12 -0.000000 0.000000 -0.157893 0.024930 0.010533
|
||
13 0.070042 -0.001133 0.000000 0.004907 0.002704
|
||
14 0.001133 0.070042 -0.000000 0.004907 0.002704
|
||
15 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
17 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
18 0.000000 0.000000 -0.268741 0.072222 0.046439
|
||
19 -0.000000 0.000000 0.011255 0.000127 0.000105
|
||
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.494407 eV f = 0.0000 <S**2> = 0.2006
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698790
|
||
1B -> 2B = 0.698790
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.649461 eV f = 0.1368 <S**2> = 0.1965
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698150
|
||
1B -> 2B = 0.698150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.996632 eV f = 0.0815 <S**2> = 1.0228
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.695890
|
||
1A -> 5A = -0.105149
|
||
1B -> 3B = 0.695890
|
||
1B -> 5B = 0.105149
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.253195 eV f = 0.0000 <S**2> = 1.0019
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.702433
|
||
1B -> 3B = -0.702433
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.092284 eV f = 0.0000 <S**2> = 1.0574
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.681935
|
||
1A -> 8A = -0.184959
|
||
1B -> 6B = -0.681944
|
||
1B -> 8B = -0.184966
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.092284 eV f = 0.0000 <S**2> = 1.0574
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.681935
|
||
1A -> 9A = 0.184959
|
||
1B -> 7B = -0.681944
|
||
1B -> 9B = 0.184966
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.387229 eV f = 0.3788 <S**2> = 1.0764
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.114774
|
||
1A -> 5A = -0.670831
|
||
1A -> 10A = 0.127440
|
||
1B -> 3B = -0.114774
|
||
1B -> 5B = 0.670831
|
||
1B -> 10B = -0.127440
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.633204 eV f = 0.7292 <S**2> = 0.9538
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.674189
|
||
1A -> 8A = -0.211665
|
||
1B -> 6B = 0.674184
|
||
1B -> 8B = 0.211707
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.633204 eV f = 0.7292 <S**2> = 0.9538
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.674189
|
||
1A -> 9A = -0.211665
|
||
1B -> 7B = -0.674184
|
||
1B -> 9B = 0.211707
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.068920 eV f = 0.0000 <S**2> = 0.8949
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.296452
|
||
1A -> 5A = -0.623696
|
||
1A -> 10A = 0.109257
|
||
1B -> 4B = -0.296452
|
||
1B -> 5B = -0.623696
|
||
1B -> 10B = 0.109257
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.222774 eV f = 0.0000 <S**2> = 0.8361
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.637459
|
||
1A -> 5A = 0.290466
|
||
1B -> 4B = -0.637459
|
||
1B -> 5B = 0.290466
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.244763 eV f = 0.0105 <S**2> = 0.8455
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.695563
|
||
1A -> 5A = -0.105532
|
||
1B -> 4B = -0.695563
|
||
1B -> 5B = 0.105532
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.491620 eV f = 0.0027 <S**2> = 1.0458
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.212245
|
||
1A -> 8A = -0.674249
|
||
1B -> 6B = -0.212249
|
||
1B -> 8B = 0.674247
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.491620 eV f = 0.0027 <S**2> = 1.0458
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.212245
|
||
1A -> 9A = 0.674249
|
||
1B -> 7B = -0.212249
|
||
1B -> 9B = -0.674247
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.575627 eV f = 0.0000 <S**2> = 0.9430
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.185177
|
||
1A -> 8A = -0.682074
|
||
1B -> 6B = 0.185183
|
||
1B -> 8B = -0.681979
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.575627 eV f = 0.0000 <S**2> = 0.9430
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.185177
|
||
1A -> 9A = 0.682074
|
||
1B -> 7B = 0.185183
|
||
1B -> 9B = 0.681979
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.068326 eV f = 0.0000 <S**2> = 1.1192
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.135019
|
||
1A -> 10A = 0.689435
|
||
1B -> 5B = 0.135019
|
||
1B -> 10B = 0.689435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.245748 eV f = 0.0464 <S**2> = 0.8752
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.134438
|
||
1A -> 10A = 0.690091
|
||
1B -> 5B = -0.134438
|
||
1B -> 10B = -0.690091
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.684887 eV f = 0.0001 <S**2> = 1.0507
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.688707
|
||
1A -> 12A = 0.144462
|
||
1B -> 11B = 0.688707
|
||
1B -> 12B = 0.144462
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.772611 eV f = 0.0000 <S**2> = 0.9560
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.684778
|
||
1A -> 12A = -0.162820
|
||
1B -> 11B = 0.684778
|
||
1B -> 12B = 0.162820
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.118100
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0006884219
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.523 seconds
|
||
|
||
Total CPU time for QuAcK = 19.342 seconds
|
||
|