2669 lines
195 KiB
Plaintext
2669 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.525514 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 2.1731850443
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------------------
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Nuclear repulsion energy = 0.4601540962
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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
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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
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
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
|
||
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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|
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Scaling integrals by 1.0000000000000000
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|
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Total CPU time for reading integrals = 1.138 seconds
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|
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|
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Lowdin orthogonalization
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8890111381 | -0.7237534882 | 1.000000 |
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| 2 | -0.9103535408 | -0.6794328299 | 0.017701 |
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||
| 3 | -0.9127219761 | -0.6644565644 | 0.004690 |
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||
| 4 | -0.9130759828 | -0.6592685150 | 0.002430 |
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||
| 5 | -0.9131450163 | -0.6574101409 | 0.001287 |
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||
| 6 | -0.9131609257 | -0.6567216129 | 0.000675 |
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||
| 7 | -0.9131649066 | -0.6564585565 | 0.000353 |
|
||
| 8 | -0.9131659407 | -0.6563553728 | 0.000184 |
|
||
| 9 | -0.9131662142 | -0.6563140128 | 0.000096 |
|
||
| 10 | -0.9131662871 | -0.6562971451 | 0.000050 |
|
||
| 11 | -0.9131663067 | -0.6562901731 | 0.000026 |
|
||
| 12 | -0.9131663120 | -0.6562872616 | 0.000014 |
|
||
| 13 | -0.9131663134 | -0.6562860365 | 0.000007 |
|
||
| 14 | -0.9131663138 | -0.6562855180 | 0.000004 |
|
||
| 15 | -0.9131663139 | -0.6562852977 | 0.000002 |
|
||
| 16 | -0.9131663139 | -0.6562852037 | 0.000001 |
|
||
| 17 | -0.9131663139 | -0.6562851636 | 0.000001 |
|
||
| 18 | -0.9131663139 | -0.6562851464 | 0.000000 |
|
||
| 19 | -0.9131663139 | -0.6562851391 | 0.000000 |
|
||
| 20 | -0.9131663139 | -0.6562851359 | 0.000000 |
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||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.7186275929 au
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||
One-electron a energy: -1.7186275929 au
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||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1493330689 au
|
||
Kinetic a energy: 1.1493330689 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.8679606618 au
|
||
Potential a energy: -2.8679606618 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3453071828 au
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||
Two-electron aa energy: 0.3453071828 au
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||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0015923187 au
|
||
Hartree aa energy: 1.0015923187 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6562851359 au
|
||
Exchange a energy: -0.6562851359 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3733204101 au
|
||
Nuclear repulsion: 0.4601540962 au
|
||
UHF energy: -0.9131663139 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -8.770501 eV
|
||
UHF LUMO a energy: 5.383354 eV
|
||
UHF HOMOa-LUMOa gap: 14.153855 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.901828 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.76570264 -0.73026734 -0.08466807 0.10670716 -0.00000026
|
||
2 -0.00129593 -0.01211483 -0.16612042 -0.20609857 0.00000014
|
||
3 -0.08120568 -0.06777649 1.59094007 1.77622650 -0.00000105
|
||
4 -0.13678928 -0.39605612 -1.11608816 -2.81886152 0.00000134
|
||
5 -0.00000002 0.00000010 -0.00000001 -0.00000019 -0.40180163
|
||
6 -0.00000001 0.00000005 -0.00000001 -0.00000009 -0.18302682
|
||
7 -0.00579320 0.00306255 0.02267172 -0.11456816 0.00000007
|
||
8 0.00000005 -0.00000035 0.00000004 0.00000067 1.43580342
|
||
9 0.00000002 -0.00000018 0.00000002 0.00000033 0.65403054
|
||
10 0.04002283 0.00918130 -0.06174615 0.41332982 -0.00000026
|
||
11 -0.00000008 0.00000026 -0.00000002 -0.00000038 -0.77683284
|
||
12 -0.00000004 0.00000013 -0.00000001 -0.00000019 -0.35385930
|
||
13 -0.00582431 0.01769126 0.04515763 -0.31196241 0.00000023
|
||
14 0.00050578 -0.00054049 -0.01547120 -0.01248189 0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00369812
|
||
17 0.00050578 -0.00054049 -0.01547120 -0.01248189 0.00000001
|
||
18 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00168455
|
||
19 0.00172485 -0.00005051 -0.01488829 -0.01444728 0.00000001
|
||
20 0.00247103 -0.00370158 -0.18457203 -0.17687670 0.00000011
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
22 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00330136
|
||
23 0.00247103 -0.00370158 -0.18457203 -0.17687670 0.00000011
|
||
24 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00150382
|
||
25 0.00655170 -0.00551111 -0.16556225 -0.24019305 0.00000015
|
||
26 -0.00000002 0.00000015 -0.00000002 -0.00000027 -0.58160530
|
||
27 -0.00000000 0.00000003 -0.00000000 -0.00000006 -0.11848037
|
||
28 -0.00541464 0.00010367 0.01105808 -0.07304872 0.00000005
|
||
29 -0.00000001 0.00000007 -0.00000001 -0.00000012 -0.26010180
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000001 0.00000007 -0.00000001 -0.00000012 -0.26517463
|
||
32 -0.00000001 0.00000007 -0.00000001 -0.00000014 -0.26493016
|
||
33 -0.00541464 0.00010367 0.01105808 -0.07304872 0.00000005
|
||
34 -0.00000000 0.00000003 -0.00000000 -0.00000006 -0.12079112
|
||
35 -0.01112581 -0.00141276 0.03165520 -0.19421319 0.00000012
|
||
36 0.76570264 0.73026734 -0.08466807 -0.10670716 0.00000026
|
||
37 -0.00129593 0.01211483 -0.16612042 0.20609857 -0.00000014
|
||
38 -0.08120568 0.06777649 1.59094007 -1.77622650 0.00000105
|
||
39 -0.13678928 0.39605612 -1.11608816 2.81886152 -0.00000134
|
||
40 0.00000002 0.00000010 0.00000001 -0.00000019 -0.40180163
|
||
41 0.00000001 0.00000005 0.00000001 -0.00000009 -0.18302682
|
||
42 0.00579320 0.00306255 -0.02267172 -0.11456816 0.00000007
|
||
43 -0.00000005 -0.00000035 -0.00000004 0.00000067 1.43580342
|
||
44 -0.00000002 -0.00000018 -0.00000002 0.00000033 0.65403054
|
||
45 -0.04002283 0.00918130 0.06174615 0.41332982 -0.00000026
|
||
46 0.00000008 0.00000026 0.00000002 -0.00000038 -0.77683284
|
||
47 0.00000004 0.00000013 0.00000001 -0.00000019 -0.35385930
|
||
48 0.00582431 0.01769126 -0.04515763 -0.31196241 0.00000023
|
||
49 0.00050578 0.00054049 -0.01547120 0.01248189 -0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 -0.00000000 0.00000000 0.00000000 0.00369812
|
||
52 0.00050578 0.00054049 -0.01547120 0.01248189 -0.00000001
|
||
53 0.00000000 -0.00000000 0.00000000 0.00000000 0.00168455
|
||
54 0.00172485 0.00005051 -0.01488829 0.01444728 -0.00000001
|
||
55 0.00247103 0.00370158 -0.18457203 0.17687670 -0.00000011
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00330136
|
||
58 0.00247103 0.00370158 -0.18457203 0.17687670 -0.00000011
|
||
59 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00150382
|
||
60 0.00655170 0.00551111 -0.16556225 0.24019305 -0.00000015
|
||
61 0.00000002 0.00000015 0.00000002 -0.00000027 -0.58160530
|
||
62 0.00000000 0.00000003 0.00000000 -0.00000006 -0.11848037
|
||
63 0.00541464 0.00010367 -0.01105808 -0.07304872 0.00000005
|
||
64 0.00000001 0.00000007 0.00000001 -0.00000012 -0.26010180
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000001 0.00000007 0.00000001 -0.00000012 -0.26517463
|
||
67 0.00000001 0.00000007 0.00000001 -0.00000014 -0.26493016
|
||
68 0.00541464 0.00010367 -0.01105808 -0.07304872 0.00000005
|
||
69 0.00000000 0.00000003 0.00000000 -0.00000006 -0.12079112
|
||
70 0.01112581 -0.00141276 -0.03165520 -0.19421319 0.00000012
|
||
6 7 8 9 10
|
||
1 -0.00000001 -0.12528426 0.00000002 -0.00000000 0.53517491
|
||
2 0.00000001 -0.06492736 -0.00000002 0.00000000 -0.00430495
|
||
3 -0.00000004 1.04291184 0.00000025 -0.00000002 3.36419373
|
||
4 0.00000005 -0.42269036 -0.00000011 0.00000001 1.21233679
|
||
5 0.18302682 -0.00000010 0.56310809 0.21960462 0.00000004
|
||
6 -0.40180163 -0.00000005 0.21960462 -0.56310809 0.00000002
|
||
7 0.00000000 -0.57082675 -0.00000013 0.00000001 0.52805555
|
||
8 -0.65403054 0.00000038 -2.05236258 -0.80039394 -0.00000015
|
||
9 1.43580342 0.00000019 -0.80039394 2.05236258 -0.00000008
|
||
10 -0.00000001 2.01863493 0.00000048 -0.00000005 -1.94192446
|
||
11 0.35385930 -0.00000028 1.42149497 0.55436402 0.00000004
|
||
12 -0.77683284 -0.00000014 0.55436402 -1.42149497 0.00000002
|
||
13 0.00000001 -1.20489617 -0.00000027 0.00000003 3.96720472
|
||
14 0.00000000 -0.00515559 -0.00000000 0.00000000 0.01543645
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00168455 0.00000000 -0.00681000 -0.00265581 0.00000000
|
||
17 0.00000000 -0.00515559 -0.00000000 -0.00000000 0.01543645
|
||
18 -0.00369812 0.00000000 -0.00265581 0.00681000 0.00000000
|
||
19 0.00000000 -0.00425113 -0.00000000 0.00000000 -0.01866664
|
||
20 0.00000000 -0.05378402 -0.00000002 -0.00000000 -0.06735197
|
||
21 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
22 -0.00150382 -0.00000001 0.02422118 0.00944594 -0.00000000
|
||
23 0.00000000 -0.05378402 -0.00000001 0.00000000 -0.06735197
|
||
24 0.00330136 -0.00000001 0.00944594 -0.02422118 -0.00000000
|
||
25 0.00000001 -0.08788548 -0.00000003 0.00000000 0.50422977
|
||
26 0.26493016 -0.00000015 0.81508681 0.31787295 0.00000006
|
||
27 -0.26010180 -0.00000003 0.14215711 -0.36451790 0.00000001
|
||
28 0.00000000 -0.36783912 -0.00000009 0.00000001 0.33142923
|
||
29 0.11848037 -0.00000007 0.36451790 0.14215711 0.00000003
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.12079112 -0.00000007 0.36458864 0.14218469 0.00000003
|
||
32 -0.58160530 -0.00000008 0.31787295 -0.81508681 0.00000003
|
||
33 0.00000000 -0.36783912 -0.00000008 0.00000001 0.33142923
|
||
34 -0.26517463 -0.00000003 0.14218469 -0.36458864 0.00000001
|
||
35 0.00000000 -0.81064827 -0.00000019 0.00000002 0.88179896
|
||
36 0.00000001 -0.12528426 0.00000002 -0.00000000 -0.53517491
|
||
37 -0.00000001 -0.06492736 -0.00000002 0.00000000 0.00430495
|
||
38 0.00000004 1.04291184 0.00000025 -0.00000002 -3.36419373
|
||
39 -0.00000005 -0.42269036 -0.00000011 0.00000001 -1.21233679
|
||
40 0.18302682 0.00000010 -0.56310809 -0.21960462 0.00000004
|
||
41 -0.40180163 0.00000005 -0.21960462 0.56310809 0.00000002
|
||
42 0.00000000 0.57082675 0.00000013 -0.00000001 0.52805555
|
||
43 -0.65403054 -0.00000038 2.05236258 0.80039394 -0.00000015
|
||
44 1.43580342 -0.00000019 0.80039394 -2.05236258 -0.00000008
|
||
45 -0.00000001 -2.01863493 -0.00000048 0.00000005 -1.94192446
|
||
46 0.35385930 0.00000028 -1.42149497 -0.55436402 0.00000004
|
||
47 -0.77683284 0.00000014 -0.55436402 1.42149497 0.00000002
|
||
48 0.00000001 1.20489617 0.00000027 -0.00000003 3.96720472
|
||
49 0.00000000 -0.00515559 -0.00000000 0.00000000 -0.01543645
|
||
50 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 -0.00168455 0.00000000 -0.00681000 -0.00265581 0.00000000
|
||
52 -0.00000000 -0.00515559 -0.00000000 -0.00000000 -0.01543645
|
||
53 0.00369812 0.00000000 -0.00265581 0.00681000 0.00000000
|
||
54 -0.00000000 -0.00425113 -0.00000000 0.00000000 0.01866664
|
||
55 -0.00000000 -0.05378402 -0.00000002 -0.00000000 0.06735197
|
||
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
57 0.00150382 -0.00000001 0.02422118 0.00944594 0.00000000
|
||
58 -0.00000000 -0.05378402 -0.00000001 0.00000000 0.06735197
|
||
59 -0.00330136 -0.00000001 0.00944594 -0.02422118 0.00000000
|
||
60 -0.00000001 -0.08788548 -0.00000003 0.00000000 -0.50422977
|
||
61 0.26493016 0.00000015 -0.81508681 -0.31787295 0.00000006
|
||
62 -0.26010180 0.00000003 -0.14215711 0.36451790 0.00000001
|
||
63 0.00000000 0.36783912 0.00000009 -0.00000001 0.33142923
|
||
64 0.11848037 0.00000007 -0.36451790 -0.14215711 0.00000003
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 0.12079112 0.00000007 -0.36458864 -0.14218469 0.00000003
|
||
67 -0.58160530 0.00000008 -0.31787295 0.81508681 0.00000003
|
||
68 0.00000000 0.36783912 0.00000008 -0.00000001 0.33142923
|
||
69 -0.26517463 0.00000003 -0.14218469 0.36458864 0.00000001
|
||
70 0.00000000 0.81064827 0.00000019 -0.00000002 0.88179896
|
||
11 12 13 14 15
|
||
1 -1.90678665 -1.81285018 0.00000005 0.00000001 0.46593763
|
||
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||
67 -3.51710315 -0.19115474 0.00000058 0.00000004 -2.33358673
|
||
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||
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|
||
70 0.00000130 -0.00000227 7.55701865 -2.75140433 -0.00000002
|
||
66 67 68 69 70
|
||
1 -0.00000009 5.71761861 -0.10277196 -54.68253199 -59.21292720
|
||
2 0.00000003 -1.63213586 0.58130367 26.75869072 28.19713289
|
||
3 0.00000006 -3.61379280 0.81297231 31.94425772 36.61663248
|
||
4 0.00000002 -1.53333351 0.34088262 15.50778947 16.44731128
|
||
5 0.66032160 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
6 -0.73817709 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
7 0.00000001 0.04806875 -1.75300918 0.08342550 0.72887250
|
||
8 -4.30891570 -0.00000013 0.00000001 0.00000001 0.00000001
|
||
9 4.81696016 -0.00000006 0.00000000 0.00000001 0.00000000
|
||
10 -0.00000002 -2.80481094 5.74304999 -0.24298045 -2.81656615
|
||
11 0.39675707 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
12 -0.44353688 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
13 -0.00000000 0.44584399 1.45604034 -0.04827935 1.21639679
|
||
14 0.00000000 -0.04586185 0.19371084 -3.53058286 -3.77451160
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.06145138 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
17 -0.00000000 -0.04586185 0.19371084 -3.53058286 -3.77451160
|
||
18 -0.06869683 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000001 -0.71853806 1.14208968 -3.59836323 -3.42018072
|
||
20 -0.00000001 0.14195652 0.24973865 -3.26800904 -3.69844151
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||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
22 0.06112807 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
23 -0.00000000 0.14195652 0.24973865 -3.26800904 -3.69844151
|
||
24 -0.06833540 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
25 -0.00000001 0.87870243 3.38837525 -3.36280969 -3.17278528
|
||
26 2.33358673 0.00000007 -0.00000000 -0.00000001 -0.00000000
|
||
27 -1.16665918 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
28 0.00000001 0.47785729 -0.95688469 0.15297560 0.49491994
|
||
29 1.04361171 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.24144448 0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
32 -2.60872923 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
33 0.00000001 0.47785729 -0.95688469 0.15297560 0.49491994
|
||
34 -1.38781750 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
35 0.00000001 1.95352293 0.32196740 0.07016166 1.91863424
|
||
36 -0.00000009 5.71761861 0.10277196 -54.68253198 59.21292720
|
||
37 0.00000003 -1.63213586 -0.58130367 26.75869072 -28.19713289
|
||
38 0.00000006 -3.61379280 -0.81297231 31.94425772 -36.61663248
|
||
39 0.00000002 -1.53333351 -0.34088262 15.50778947 -16.44731128
|
||
40 -0.66032160 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
41 0.73817709 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
42 -0.00000001 -0.04806875 -1.75300918 -0.08342550 0.72887250
|
||
43 4.30891570 0.00000013 0.00000001 -0.00000001 0.00000001
|
||
44 -4.81696016 0.00000006 0.00000000 -0.00000001 0.00000000
|
||
45 0.00000002 2.80481094 5.74304999 0.24298045 -2.81656615
|
||
46 -0.39675707 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
47 0.44353688 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
48 0.00000000 -0.44584399 1.45604034 0.04827935 1.21639679
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||
49 0.00000000 -0.04586185 -0.19371084 -3.53058286 3.77451160
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
51 0.06145138 0.00000001 -0.00000000 -0.00000000 0.00000000
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||
52 -0.00000000 -0.04586185 -0.19371084 -3.53058286 3.77451160
|
||
53 -0.06869683 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
54 0.00000001 -0.71853806 -1.14208968 -3.59836323 3.42018072
|
||
55 -0.00000001 0.14195652 -0.24973865 -3.26800904 3.69844151
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.06112807 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000000 0.14195652 -0.24973865 -3.26800904 3.69844151
|
||
59 -0.06833540 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00000001 0.87870243 -3.38837525 -3.36280969 3.17278528
|
||
61 -2.33358673 -0.00000007 -0.00000000 0.00000001 -0.00000000
|
||
62 1.16665918 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
63 -0.00000001 -0.47785729 -0.95688469 -0.15297560 0.49491994
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||
64 -1.04361171 -0.00000003 -0.00000000 0.00000000 -0.00000000
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||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
66 -1.24144448 -0.00000004 -0.00000000 0.00000000 -0.00000000
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||
67 2.60872923 -0.00000003 -0.00000000 0.00000000 -0.00000000
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||
68 -0.00000001 -0.47785729 -0.95688469 -0.15297560 0.49491994
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||
69 1.38781750 -0.00000002 -0.00000000 0.00000000 -0.00000000
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||
70 -0.00000001 -1.95352293 0.32196740 -0.07016166 1.91863424
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.58592506 0.44035548 -0.00961004 -0.20781637 0.00000001
|
||
2 0.01909955 0.07430190 -0.24582740 0.31613562 -0.00000002
|
||
3 0.33945493 -0.71037748 1.87205572 -2.08505665 0.00000014
|
||
4 -0.25148054 1.89279435 -1.13166500 2.27866956 -0.00000015
|
||
5 -0.00000002 0.00000004 -0.00000003 -0.00000344 -0.22528006
|
||
6 -0.00000001 0.00000002 -0.00000001 -0.00000173 0.43834514
|
||
7 -0.00963179 0.05262524 0.00875787 0.14495453 -0.00000001
|
||
8 0.00000005 -0.00000014 0.00000010 0.00001243 0.81549494
|
||
9 0.00000003 -0.00000007 0.00000005 0.00000625 -1.58677270
|
||
10 0.02318239 -0.20174161 -0.01409012 -0.51938117 0.00000004
|
||
11 -0.00000007 0.00000008 -0.00000003 -0.00000627 -0.40868228
|
||
12 -0.00000003 0.00000004 -0.00000001 -0.00000316 0.79520528
|
||
13 -0.03405035 0.17140297 0.00934836 0.41265933 -0.00000003
|
||
14 -0.00414095 0.00690645 -0.01684585 0.01273405 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00179233
|
||
17 -0.00414095 0.00690645 -0.01684585 0.01273405 -0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00000001 0.00348748
|
||
19 -0.00453896 0.00714846 -0.01626627 0.01477062 -0.00000000
|
||
20 -0.02917993 0.08022259 -0.21968029 0.21339215 -0.00000003
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
|
||
22 -0.00000000 -0.00000001 -0.00000000 0.00000003 0.00150839
|
||
23 -0.02917993 0.08022259 -0.21968029 0.21339215 -0.00000000
|
||
24 -0.00000000 -0.00000000 -0.00000000 0.00000002 -0.00293499
|
||
25 -0.03003241 0.11372507 -0.20011604 0.29381046 -0.00000002
|
||
26 -0.00000002 0.00000006 -0.00000004 -0.00000499 -0.32732951
|
||
27 -0.00000001 0.00000001 -0.00000001 -0.00000112 0.28483517
|
||
28 -0.00553307 0.03486343 0.00154865 0.09155355 -0.00000001
|
||
29 -0.00000001 0.00000003 -0.00000002 -0.00000223 -0.14638621
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000001 0.00000003 -0.00000002 -0.00000227 -0.14897437
|
||
32 -0.00000001 0.00000003 -0.00000002 -0.00000251 0.63691079
|
||
33 -0.00553307 0.03486343 0.00154865 0.09155355 -0.00000001
|
||
34 -0.00000001 0.00000001 -0.00000001 -0.00000114 0.28987117
|
||
35 -0.01157417 0.09381999 0.01212987 0.24300473 -0.00000002
|
||
36 -0.58592506 -0.44035548 -0.00961004 0.20781637 -0.00000001
|
||
37 0.01909955 -0.07430190 -0.24582740 -0.31613562 0.00000002
|
||
38 0.33945493 0.71037748 1.87205572 2.08505665 -0.00000014
|
||
39 -0.25148054 -1.89279435 -1.13166500 -2.27866956 0.00000015
|
||
40 0.00000002 0.00000004 0.00000003 -0.00000344 -0.22528006
|
||
41 0.00000001 0.00000002 0.00000001 -0.00000173 0.43834514
|
||
42 0.00963179 0.05262524 -0.00875787 0.14495453 -0.00000001
|
||
43 -0.00000005 -0.00000014 -0.00000010 0.00001243 0.81549494
|
||
44 -0.00000003 -0.00000007 -0.00000005 0.00000625 -1.58677270
|
||
45 -0.02318239 -0.20174161 0.01409012 -0.51938117 0.00000004
|
||
46 0.00000007 0.00000008 0.00000003 -0.00000627 -0.40868228
|
||
47 0.00000003 0.00000004 0.00000001 -0.00000316 0.79520528
|
||
48 0.03405035 0.17140297 -0.00934836 0.41265933 -0.00000003
|
||
49 -0.00414095 -0.00690645 -0.01684585 -0.01273405 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00000000 0.00000000 0.00000003 0.00179233
|
||
52 -0.00414095 -0.00690645 -0.01684585 -0.01273405 0.00000000
|
||
53 0.00000000 -0.00000000 0.00000000 0.00000001 -0.00348748
|
||
54 -0.00453896 -0.00714846 -0.01626627 -0.01477062 0.00000000
|
||
55 -0.02917993 -0.08022259 -0.21968029 -0.21339215 0.00000003
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
|
||
57 -0.00000000 0.00000001 -0.00000000 -0.00000003 -0.00150839
|
||
58 -0.02917993 -0.08022259 -0.21968029 -0.21339215 0.00000000
|
||
59 -0.00000000 0.00000000 -0.00000000 -0.00000002 0.00293499
|
||
60 -0.03003241 -0.11372507 -0.20011604 -0.29381046 0.00000002
|
||
61 0.00000002 0.00000006 0.00000004 -0.00000499 -0.32732951
|
||
62 0.00000001 0.00000001 0.00000001 -0.00000112 0.28483517
|
||
63 0.00553307 0.03486343 -0.00154865 0.09155355 -0.00000001
|
||
64 0.00000001 0.00000003 0.00000002 -0.00000223 -0.14638621
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000001 0.00000003 0.00000002 -0.00000227 -0.14897437
|
||
67 0.00000001 0.00000003 0.00000002 -0.00000251 0.63691079
|
||
68 0.00553307 0.03486343 -0.00154865 0.09155355 -0.00000001
|
||
69 0.00000001 0.00000001 0.00000001 -0.00000114 0.28987117
|
||
70 0.01157417 0.09381999 -0.01212987 0.24300473 -0.00000002
|
||
6 7 8 9 10
|
||
1 0.00000172 0.11556890 0.00000000 0.00000008 -0.23839754
|
||
2 -0.00000245 0.05892618 0.00000000 0.00000007 0.24224552
|
||
3 0.00001610 -0.98576973 -0.00000008 -0.00000154 -4.86973050
|
||
4 -0.00001777 0.36957644 0.00000003 0.00000063 -0.91376309
|
||
5 -0.43834514 -0.00000103 0.32004323 0.56399348 0.00000002
|
||
6 -0.22528006 -0.00000052 -0.56399348 0.32004323 0.00000001
|
||
7 -0.00000115 0.64354409 0.00000006 0.00000116 -0.52770838
|
||
8 1.58677270 0.00000379 -1.17557644 -2.07164966 -0.00000009
|
||
9 0.81549494 0.00000191 2.07164966 -1.17557644 -0.00000005
|
||
10 0.00000411 -2.30664148 -0.00000021 -0.00000417 1.95166712
|
||
11 -0.79520528 -0.00000249 0.77776160 1.37060382 0.00000004
|
||
12 -0.40868228 -0.00000125 -1.37060382 0.77776160 0.00000002
|
||
13 -0.00000337 1.27890470 0.00000011 0.00000228 -4.30691926
|
||
14 -0.00000010 0.00460566 -0.00000000 0.00000000 -0.01189955
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 -0.00348748 0.00000001 -0.00401410 -0.00707381 0.00000000
|
||
17 -0.00000010 0.00460566 0.00000000 0.00000001 -0.01189955
|
||
18 -0.00179233 0.00000001 0.00707381 -0.00401410 0.00000000
|
||
19 -0.00000011 0.00268013 0.00000000 0.00000000 0.02855902
|
||
20 -0.00000167 0.04221039 0.00000002 0.00000006 0.21326452
|
||
21 -0.00000001 0.00000000 -0.00000001 0.00000002 0.00000000
|
||
22 0.00293499 -0.00000003 0.01713427 0.03019472 -0.00000001
|
||
23 -0.00000165 0.04221039 -0.00000001 0.00000004 0.21326452
|
||
24 0.00150839 -0.00000002 -0.03019472 0.01713427 -0.00000000
|
||
25 -0.00000230 0.08797872 0.00000001 0.00000012 -0.42588204
|
||
26 -0.63691079 -0.00000150 0.46412804 0.81790572 0.00000003
|
||
27 -0.14638621 -0.00000034 -0.36577856 0.20756437 0.00000001
|
||
28 -0.00000072 0.41602280 0.00000004 0.00000075 -0.33094010
|
||
29 -0.28483517 -0.00000067 0.20756437 0.36577856 0.00000001
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 -0.28987117 -0.00000067 0.20781602 0.36622202 0.00000002
|
||
32 -0.32732951 -0.00000075 -0.81790572 0.46412804 0.00000002
|
||
33 -0.00000072 0.41602280 0.00000004 0.00000075 -0.33094010
|
||
34 -0.14897437 -0.00000034 -0.36622202 0.20781602 0.00000001
|
||
35 -0.00000192 0.91748050 0.00000008 0.00000166 -0.88237336
|
||
36 -0.00000172 0.11556890 0.00000000 0.00000008 0.23839754
|
||
37 0.00000245 0.05892618 0.00000000 0.00000007 -0.24224552
|
||
38 -0.00001610 -0.98576973 -0.00000008 -0.00000154 4.86973050
|
||
39 0.00001777 0.36957644 0.00000003 0.00000063 0.91376309
|
||
40 -0.43834514 0.00000103 -0.32004323 -0.56399348 0.00000002
|
||
41 -0.22528006 0.00000052 0.56399348 -0.32004323 0.00000001
|
||
42 -0.00000115 -0.64354409 -0.00000006 -0.00000116 -0.52770838
|
||
43 1.58677270 -0.00000379 1.17557644 2.07164966 -0.00000009
|
||
44 0.81549494 -0.00000191 -2.07164966 1.17557644 -0.00000005
|
||
45 0.00000411 2.30664148 0.00000021 0.00000417 1.95166712
|
||
46 -0.79520528 0.00000249 -0.77776160 -1.37060382 0.00000004
|
||
47 -0.40868228 0.00000125 1.37060382 -0.77776160 0.00000002
|
||
48 -0.00000337 -1.27890470 -0.00000011 -0.00000228 -4.30691926
|
||
49 0.00000010 0.00460566 -0.00000000 0.00000000 0.01189955
|
||
50 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 0.00348748 0.00000001 -0.00401410 -0.00707381 -0.00000000
|
||
52 0.00000010 0.00460566 0.00000000 0.00000001 0.01189955
|
||
53 0.00179233 0.00000001 0.00707381 -0.00401410 -0.00000000
|
||
54 0.00000011 0.00268013 0.00000000 0.00000000 -0.02855902
|
||
55 0.00000167 0.04221039 0.00000002 0.00000006 -0.21326452
|
||
56 0.00000001 0.00000000 -0.00000001 0.00000002 0.00000000
|
||
57 -0.00293499 -0.00000003 0.01713427 0.03019472 0.00000001
|
||
58 0.00000165 0.04221039 -0.00000001 0.00000004 -0.21326452
|
||
59 -0.00150839 -0.00000002 -0.03019472 0.01713427 0.00000000
|
||
60 0.00000230 0.08797872 0.00000001 0.00000012 0.42588204
|
||
61 -0.63691079 0.00000150 -0.46412804 -0.81790572 0.00000003
|
||
62 -0.14638621 0.00000034 0.36577856 -0.20756437 0.00000001
|
||
63 -0.00000072 -0.41602280 -0.00000004 -0.00000075 -0.33094010
|
||
64 -0.28483517 0.00000067 -0.20756437 -0.36577856 0.00000001
|
||
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 -0.28987117 0.00000067 -0.20781602 -0.36622202 0.00000002
|
||
67 -0.32732951 0.00000075 0.81790572 -0.46412804 0.00000002
|
||
68 -0.00000072 -0.41602280 -0.00000004 -0.00000075 -0.33094010
|
||
69 -0.14897437 0.00000034 0.36622202 -0.20781602 0.00000001
|
||
70 -0.00000192 -0.91748050 -0.00000008 -0.00000166 -0.88237336
|
||
11 12 13 14 15
|
||
1 1.97165162 1.95104607 -0.00000003 -0.00000016 -0.48756030
|
||
2 0.94986286 1.28627710 -0.00000001 -0.00000007 -0.27483190
|
||
3 -4.39118224 -7.25501845 0.00000004 0.00000024 1.26456673
|
||
4 0.27525246 0.97628750 -0.00000001 -0.00000004 -0.13646900
|
||
5 0.00000004 -0.00000006 0.40514215 -1.35769829 0.00000023
|
||
6 0.00000002 -0.00000003 -1.35769829 -0.40514215 0.00000011
|
||
7 -0.24981590 0.11319532 -0.00000000 -0.00000003 -1.50917682
|
||
8 -0.00000012 0.00000024 -1.52858974 5.12255675 -0.00000087
|
||
9 -0.00000006 0.00000012 5.12255675 1.52858974 -0.00000044
|
||
10 0.94636268 -0.40095546 0.00000002 0.00000010 5.65924775
|
||
11 0.00000006 -0.00000004 0.27708235 -0.92854872 0.00000023
|
||
12 0.00000003 -0.00000002 -0.92854872 -0.27708235 0.00000011
|
||
13 -0.28559363 -1.27445746 -0.00000001 -0.00000006 -1.26893307
|
||
14 0.04330890 0.02677635 0.00000000 -0.00000000 -0.00786870
|
||
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 0.00795424 -0.02665599 -0.00000000
|
||
17 0.04330890 0.02677635 -0.00000000 -0.00000000 -0.00786870
|
||
18 0.00000000 -0.00000000 -0.02665599 -0.00795424 -0.00000000
|
||
19 0.04649962 0.05202659 -0.00000000 -0.00000000 -0.00076313
|
||
20 0.72575297 0.81898164 -0.00000002 -0.00000000 -0.12626050
|
||
21 0.00000000 0.00000000 0.00000002 0.00000002 0.00000000
|
||
22 -0.00000001 0.00000001 -0.04733097 0.15861388 0.00000004
|
||
23 0.72575297 0.81898164 0.00000001 -0.00000004 -0.12626050
|
||
24 -0.00000000 0.00000001 0.15861388 0.04733097 0.00000002
|
||
25 0.66671666 0.69504643 -0.00000001 -0.00000007 -0.23330969
|
||
26 0.00000006 -0.00000008 0.59668577 -1.99959257 0.00000033
|
||
27 0.00000001 -0.00000002 -0.89424498 -0.26684599 0.00000008
|
||
28 -0.15557430 0.07625859 -0.00000000 -0.00000002 -0.99119292
|
||
29 0.00000002 -0.00000004 0.26684599 -0.89424498 0.00000015
|
||
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|
||
19 -0.00000000 -0.71636128 1.14526701 -3.59823399 -3.41962798
|
||
20 0.00000001 0.14623984 0.24938978 -3.26771451 -3.69818517
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.05840518 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.14623984 0.24938978 -3.26771451 -3.69818517
|
||
24 0.06826963 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
25 0.00000001 0.87484715 3.36768577 -3.36259365 -3.17210089
|
||
26 -2.26434881 0.00000009 -0.00000001 -0.00000001 -0.00000000
|
||
27 1.18368049 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
28 -0.00000000 0.47552385 -0.94565652 0.15313404 0.49496304
|
||
29 -1.01264757 0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.20386437 0.00000006 -0.00000001 -0.00000000 -0.00000000
|
||
32 2.64679003 0.00000005 -0.00000000 -0.00000000 -0.00000000
|
||
33 -0.00000000 0.47552385 -0.94565652 0.15313404 0.49496304
|
||
34 1.40719319 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
35 0.00000001 1.94211474 0.33577032 0.07044239 1.91934053
|
||
36 0.00000007 5.78101323 0.11327064 -54.68451049 59.21502541
|
||
37 -0.00000003 -1.64117041 -0.56596653 26.75894915 -28.19724863
|
||
38 -0.00000005 -3.65085397 -0.81399990 31.94459646 -36.61733320
|
||
39 -0.00000002 -1.55150138 -0.34237266 15.50848693 -16.44813055
|
||
40 0.63583333 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
41 -0.74322353 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
42 0.00000000 -0.04368037 -1.73870777 -0.08354940 0.72882225
|
||
43 -4.17817262 0.00000017 0.00000001 -0.00000001 0.00000001
|
||
44 4.88385252 0.00000008 0.00000001 -0.00000001 0.00000000
|
||
45 0.00000000 2.78632482 5.68291700 0.24358217 -2.81668775
|
||
46 0.38384812 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
47 -0.44867883 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
48 -0.00000000 -0.44150695 1.44870712 0.04821260 1.21668254
|
||
49 -0.00000001 -0.05115704 -0.19709339 -3.53047763 3.77431301
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.06034636 0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
52 0.00000001 -0.05115704 -0.19709339 -3.53047763 3.77431301
|
||
53 0.07053866 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
54 -0.00000000 -0.71636128 -1.14526701 -3.59823399 3.41962798
|
||
55 0.00000001 0.14623984 -0.24938978 -3.26771451 3.69818517
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.05840518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.14623984 -0.24938978 -3.26771451 3.69818517
|
||
59 0.06826963 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000001 0.87484715 -3.36768577 -3.36259365 3.17210089
|
||
61 2.26434881 -0.00000009 -0.00000001 0.00000001 -0.00000000
|
||
62 -1.18368049 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
63 0.00000000 -0.47552385 -0.94565652 -0.15313404 0.49496304
|
||
64 1.01264757 -0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.20386437 -0.00000006 -0.00000001 0.00000000 -0.00000000
|
||
67 -2.64679003 -0.00000005 -0.00000000 0.00000000 -0.00000000
|
||
68 0.00000000 -0.47552385 -0.94565652 -0.15313404 0.49496304
|
||
69 -1.40719319 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
70 -0.00000001 -1.94211474 0.33577032 -0.07044239 1.91934053
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.70570325
|
||
2 -0.32230997
|
||
3 0.19783459
|
||
4 0.28610369
|
||
5 0.38408802
|
||
6 0.38408802
|
||
7 0.60709061
|
||
8 0.65271397
|
||
9 0.65271397
|
||
10 0.97625325
|
||
11 1.05803855
|
||
12 1.18347544
|
||
13 1.63665175
|
||
14 1.63665175
|
||
15 1.75442372
|
||
16 1.85662030
|
||
17 1.85662030
|
||
18 1.99020186
|
||
19 1.99020186
|
||
20 2.12432449
|
||
21 2.12432449
|
||
22 2.30871491
|
||
23 2.30871491
|
||
24 2.39045270
|
||
25 2.85876421
|
||
26 2.99258124
|
||
27 2.99258124
|
||
28 3.09477979
|
||
29 3.10172098
|
||
30 4.25797078
|
||
31 4.29063770
|
||
32 4.34695184
|
||
33 4.34695184
|
||
34 4.53559187
|
||
35 4.53559187
|
||
36 5.36773143
|
||
37 5.55686941
|
||
38 5.55686941
|
||
39 5.85397483
|
||
40 5.85397483
|
||
41 5.93206805
|
||
42 5.93206805
|
||
43 6.19465214
|
||
44 6.19465214
|
||
45 6.96761326
|
||
46 6.98221427
|
||
47 6.98221427
|
||
48 8.03730398
|
||
49 8.03730398
|
||
50 8.21294884
|
||
51 8.21294884
|
||
52 8.35716419
|
||
53 8.35716419
|
||
54 8.36354701
|
||
55 8.36354701
|
||
56 8.59385799
|
||
57 8.67111350
|
||
58 8.67111350
|
||
59 9.00777569
|
||
60 9.52129092
|
||
61 9.62555456
|
||
62 9.62555456
|
||
63 9.64767763
|
||
64 9.68939380
|
||
65 9.83034150
|
||
66 9.83034150
|
||
67 10.38954453
|
||
68 11.93110952
|
||
69 22.58483898
|
||
70 25.37070494
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.03314158
|
||
2 0.14960974
|
||
3 0.27430507
|
||
4 0.45454492
|
||
5 0.45864072
|
||
6 0.45864072
|
||
7 0.70284479
|
||
8 0.71663547
|
||
9 0.71663547
|
||
10 1.03349353
|
||
11 1.13915511
|
||
12 1.27785928
|
||
13 1.70827283
|
||
14 1.70827283
|
||
15 1.85722323
|
||
16 1.90431064
|
||
17 1.90431064
|
||
18 2.06400190
|
||
19 2.06400190
|
||
20 2.18409147
|
||
21 2.18409147
|
||
22 2.35347939
|
||
23 2.35347939
|
||
24 2.46157692
|
||
25 2.90749909
|
||
26 3.03238042
|
||
27 3.03238042
|
||
28 3.17273646
|
||
29 3.18040285
|
||
30 4.31190188
|
||
31 4.33966759
|
||
32 4.39768849
|
||
33 4.39768849
|
||
34 4.58585603
|
||
35 4.58585603
|
||
36 5.40642326
|
||
37 5.59463874
|
||
38 5.59463874
|
||
39 5.88753351
|
||
40 5.88753351
|
||
41 5.97399693
|
||
42 5.97399693
|
||
43 6.22721805
|
||
44 6.22721805
|
||
45 7.01445998
|
||
46 7.01445998
|
||
47 7.01706895
|
||
48 8.08460896
|
||
49 8.08460896
|
||
50 8.25904361
|
||
51 8.25904361
|
||
52 8.40153429
|
||
53 8.40153429
|
||
54 8.40280277
|
||
55 8.40280277
|
||
56 8.63963867
|
||
57 8.70887970
|
||
58 8.70887970
|
||
59 9.05145193
|
||
60 9.58131914
|
||
61 9.67250287
|
||
62 9.67250287
|
||
63 9.68148434
|
||
64 9.74556395
|
||
65 9.87551054
|
||
66 9.87551054
|
||
67 10.43877566
|
||
68 11.97082394
|
||
69 22.59852075
|
||
70 25.38654786
|
||
|
||
Total CPU time for UHF = 1.545 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.533 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 | 0.533882 | 14.527674 |
|
||
| 2 | 0.645190 | 17.556512 |
|
||
| 3 | 0.727851 | 19.805832 |
|
||
| 4 | 0.727851 | 19.805832 |
|
||
| 5 | 0.930116 | 25.309748 |
|
||
| 6 | 0.980714 | 26.686597 |
|
||
| 7 | 1.005581 | 27.363244 |
|
||
| 8 | 1.005581 | 27.363244 |
|
||
| 9 | 1.025283 | 27.899364 |
|
||
| 10 | 1.149542 | 31.280624 |
|
||
| 11 | 1.149542 | 31.280624 |
|
||
| 12 | 1.313725 | 35.748281 |
|
||
| 13 | 1.366261 | 37.177848 |
|
||
| 14 | 1.378434 | 37.509097 |
|
||
| 15 | 1.378434 | 37.509097 |
|
||
| 16 | 1.399027 | 38.069466 |
|
||
| 17 | 1.539075 | 41.880377 |
|
||
| 18 | 1.701975 | 46.313106 |
|
||
| 19 | 1.814363 | 49.371344 |
|
||
| 20 | 1.922145 | 52.304222 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -19.203164 -0.901828| 0.595216 -1.421250| 0.935735 0.965510| -18.646199 -2.274059|
|
||
| 2| -8.770501 4.071088| -0.059577 -0.554645| 0.964572 0.985347| -8.827967 3.524570|
|
||
| 3| 5.383354 7.464221| -0.177078 -0.896491| 0.993302 0.967343| 5.207461 6.597007|
|
||
| 4| 7.785278 12.368797| -0.188300 -1.524335| 0.991350 0.920664| 7.598607 10.965397|
|
||
| 5| 10.451567 12.480250| -0.502768 -0.822552| 0.982934 0.971619| 9.957379 11.681042|
|
||
| 6| 10.451567 12.480250| -0.502768 -0.822552| 0.982934 0.971619| 9.957379 11.681042|
|
||
| 7| 16.519777 19.125381| -0.493298 -0.709791| 0.983113 0.719088| 16.034810 18.614978|
|
||
| 8| 17.761252 19.500644| -0.430206 -0.072096| 0.982284 0.501817| 17.338668 19.464465|
|
||
| 9| 17.761252 19.500644| -0.430206 -0.072096| 0.982284 0.501817| 17.338668 19.464465|
|
||
| 10| 26.565204 28.122791| -0.547188 -0.818055| 0.876309 0.847264| 26.085699 27.429683|
|
||
| 11| 28.790695 30.997989| -1.037274 -1.642578| 0.881246 0.738456| 27.876602 29.785017|
|
||
| 12| 32.204007 34.772322| -0.929629 -2.478123| 0.411731 0.326151| 31.821250 33.964080|
|
||
| 13| 44.535562 46.484471| -1.002398 -1.190346| 0.414890 0.640709| 44.119677 45.721806|
|
||
| 14| 44.535562 46.484471| -1.002398 -1.190346| 0.414890 0.640709| 44.119677 45.721806|
|
||
| 15| 47.740301 50.537618| -1.013775 -0.623766| 0.859558 0.212482| 46.868903 50.405079|
|
||
| 16| 50.521212 51.818932| -0.607392 -0.670242| 0.904731 0.899663| 49.971685 51.215941|
|
||
| 17| 50.521212 51.818932| -0.607392 -0.670242| 0.904731 0.899663| 49.971685 51.215941|
|
||
| 18| 54.156151 56.164352| -1.221323 -1.470396| 0.632479 0.657931| 53.383690 55.196934|
|
||
| 19| 54.156151 56.164352| -1.221323 -1.470396| 0.632479 0.657931| 53.383690 55.196934|
|
||
| 20| 57.805814 59.432156| -0.785021 -0.879599| 0.909193 0.892441| 57.092079 58.647166|
|
||
| 21| 57.805814 59.432156| -0.785021 -0.879599| 0.909193 0.892441| 57.092079 58.647166|
|
||
| 22| 62.823333 64.041436| -1.088425 -1.071007| 0.833923 0.878303| 61.915670 63.100767|
|
||
| 23| 62.823333 64.041436| -1.088425 -1.071007| 0.833923 0.878303| 61.915670 63.100767|
|
||
| 24| 65.047531 66.982920| -1.452056 -1.629788| 0.755774 0.746086| 63.950105 65.766958|
|
||
| 25| 77.790936 79.117080| -1.324719 -0.053756| 0.191964 0.351768| 77.536638 79.098170|
|
||
| 26| 81.432283 82.515274| -2.355991 -1.930993| 0.656976 0.599694| 79.884455 81.357269|
|
||
| 27| 81.432283 82.515274| -2.355991 -1.930993| 0.656976 0.599694| 79.884455 81.357269|
|
||
| 28| 84.213247 86.334556| -8.519838 -2.409240| 0.045408 0.110838| 83.826377 86.067521|
|
||
| 29| 84.402127 86.543170| -3.627551 -4.019288| 0.147322 0.127695| 83.867708 86.029926|
|
||
| 30| 115.865286 117.332827| 0.772047 1.535856| 0.543416 0.284209| 116.284829 117.769331|
|
||
| 31| 116.754199 118.088370| -1.223258 -0.907913| 0.485450 0.644701| 116.160368 117.503037|
|
||
| 32| 118.286585 119.667199| -0.646782 -0.536158| 0.761191 0.744090| 117.794260 119.268249|
|
||
| 33| 118.286585 119.667199| -0.646782 -0.536158| 0.761191 0.744090| 117.794260 119.268249|
|
||
| 34| 123.419741 124.787499| -0.702312 -0.983193| 0.591564 0.473956| 123.004279 124.321508|
|
||
| 35| 123.419741 124.787499| -0.702312 -0.983193| 0.591564 0.473956| 123.004279 124.321508|
|
||
| 36| 146.063412 147.116270| 0.510039 1.112692| 0.301502 0.202700| 146.217189 147.341813|
|
||
| 37| 151.210119 152.237874| -0.530286 -0.475096| 0.762435 0.708287| 150.805810 151.901370|
|
||
| 38| 151.210119 152.237874| -0.530286 -0.475096| 0.762435 0.708287| 150.805810 151.901370|
|
||
| 39| 159.294769 160.207947| -0.847434 -0.878967| 0.944660 0.943296| 158.494232 159.378820|
|
||
| 40| 159.294769 160.207947| -0.847434 -0.878967| 0.944660 0.943296| 158.494232 159.378820|
|
||
| 41| 161.419794 162.560737| -0.967986 -0.878057| 0.640236 0.639670| 160.800054 161.999070|
|
||
| 42| 161.419794 162.560737| -0.967986 -0.878057| 0.640236 0.639670| 160.800054 161.999070|
|
||
| 43| 168.565071 169.451234| -1.114387 -1.077416| 0.925057 0.898598| 167.534199 168.483070|
|
||
| 44| 168.565071 169.451234| -1.114387 -1.077416| 0.925057 0.898598| 167.534199 168.483070|
|
||
| 45| 189.598414 190.873178| -1.020499 1.340917| 0.468788 0.221067| 189.120017 191.169611|
|
||
| 46| 189.995728 190.873178| 0.641700 1.340917| 0.396048 0.221067| 190.249872 191.169611|
|
||
| 47| 189.995728 190.944172| 0.641700 -2.552061| 0.396048 0.175272| 190.249872 190.496866|
|
||
| 48| 218.706181 219.993415| -3.190044 -3.443099| 0.338588 0.336389| 217.626069 218.835195|
|
||
| 49| 218.706181 219.993415| -3.190044 -3.443099| 0.338588 0.336389| 217.626069 218.835195|
|
||
| 50| 223.485721 224.740024| -2.321794 -2.501889| 0.833932 0.799326| 221.549503 222.740199|
|
||
| 51| 223.485721 224.740024| -2.321794 -2.501889| 0.833932 0.799326| 221.549503 222.740199|
|
||
| 52| 227.410021 228.617393| -2.765371 -0.732369| 0.194364 0.258173| 226.872533 228.428315|
|
||
| 53| 227.410021 228.617393| -2.765371 -0.732369| 0.194364 0.258173| 226.872533 228.428315|
|
||
| 54| 227.583706 228.651910| -1.013664 -1.562648| 0.526908 0.340041| 227.049599 228.120546|
|
||
| 55| 227.583706 228.651910| -1.013664 -1.562648| 0.526908 0.340041| 227.049599 228.120546|
|
||
| 56| 233.850787 235.096543| -1.850934 -1.895396| 0.697788 0.694255| 232.559227 233.780655|
|
||
| 57| 235.953017 236.980687| -1.550631 -1.573652| 0.832228 0.819205| 234.662539 235.691543|
|
||
| 58| 235.953017 236.980687| -1.550631 -1.573652| 0.832228 0.819205| 234.662539 235.691543|
|
||
| 59| 245.114061 246.302553| -1.858773 -1.890709| 0.880599 0.872408| 243.477229 244.653082|
|
||
| 60| 259.087523 260.720974| -3.139880 -4.108291| 0.225070 0.131567| 258.380828 260.180459|
|
||
| 61| 261.924681 263.202209| -1.973496 -2.064684| 0.781971 0.763136| 260.381463 261.626575|
|
||
| 62| 261.924681 263.202209| -1.973496 -2.064684| 0.781971 0.763136| 260.381463 261.626575|
|
||
| 63| 262.526680 263.446608| 1.003988 1.270261| 0.084203 0.072610| 262.611219 263.538842|
|
||
| 64| 263.661835 265.190302| -2.248775 -2.444415| 0.789901 0.787202| 261.885526 263.266055|
|
||
| 65| 267.497217 268.726330| -2.426606 -1.335022| 0.268030 0.211298| 266.846814 268.444241|
|
||
| 66| 267.497217 268.726330| -2.426606 -1.335022| 0.268030 0.211298| 266.846814 268.444241|
|
||
| 67| 282.713907 284.053554| -3.695461 -3.739964| 0.453116 0.466973| 281.039433 282.307090|
|
||
| 68| 324.662027 325.742711| -0.768195 -0.567187| 0.631153 0.611802| 324.177178 325.395705|
|
||
| 69| 614.564772 614.937072| -1.025506 -1.006621| 0.932598 0.946074| 613.608387 613.984734|
|
||
| 70| 690.372046 690.803153| -0.897520 -0.902149| 0.925447 0.925208| 689.541438 689.968478|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -2.274059 eV
|
||
UG0W0 HOMO-LUMO gap : -2.274059 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.944273 au
|
||
RPA@UG0W0 correlation energy: -0.031107 au
|
||
GM@UG0W0 total energy : -0.972152 au
|
||
GM@UG0W0 correlation energy: -0.058985 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.179759 | -4.891498 |
|
||
| 2 | 0.025424 | 0.691826 |
|
||
| 3 | 0.206740 | 5.625694 |
|
||
| 4 | 0.274685 | 7.474558 |
|
||
| 5 | 0.401083 | 10.914018 |
|
||
| 6 | 0.401083 | 10.914018 |
|
||
| 7 | 0.401739 | 10.931874 |
|
||
| 8 | 0.470155 | 12.793564 |
|
||
| 9 | 0.625366 | 17.017081 |
|
||
| 10 | 0.649160 | 17.664549 |
|
||
| 11 | 0.649160 | 17.664549 |
|
||
| 12 | 0.665863 | 18.119046 |
|
||
| 13 | 0.749796 | 20.402979 |
|
||
| 14 | 0.779518 | 21.211767 |
|
||
| 15 | 0.779518 | 21.211767 |
|
||
| 16 | 0.946193 | 25.747221 |
|
||
| 17 | 1.055788 | 28.729454 |
|
||
| 18 | 1.055788 | 28.729454 |
|
||
| 19 | 1.060477 | 28.857056 |
|
||
| 20 | 1.065392 | 28.990779 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -4.891498 eV f = 0.0000 <S**2> = 0.0217
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.111265
|
||
1A -> 4B = -0.121073
|
||
2A -> 1B = 0.961211
|
||
2A -> 3B = -0.212041
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.691826 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.680242
|
||
1A -> 3B = 0.202252
|
||
2A -> 2B = -0.590377
|
||
2A -> 4B = 0.373424
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 5.625694 eV f = 0.0000 <S**2> = 0.1795
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.617840
|
||
1A -> 3B = 0.196687
|
||
2A -> 2B = 0.753811
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 7.474558 eV f = 0.0000 <S**2> = 0.9821
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.111548
|
||
2A -> 1B = -0.231266
|
||
2A -> 3B = -0.960135
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.914018 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 6B = -0.993689
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 10.914018 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.993689
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 10.931874 eV f = 0.0000 <S**2> = 0.8574
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.304057
|
||
1A -> 3B = -0.117798
|
||
2A -> 2B = -0.273498
|
||
2A -> 4B = -0.897950
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 12.793564 eV f = 0.0000 <S**2> = 0.1313
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.858710
|
||
1A -> 4B = 0.382235
|
||
2A -> 1B = 0.140960
|
||
2A -> 7B = -0.295123
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.017081 eV f = 0.0000 <S**2> = 0.9925
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.247143
|
||
1A -> 3B = 0.935198
|
||
1A -> 11B = 0.102915
|
||
2A -> 4B = -0.190558
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.664549 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.635494
|
||
2A -> 9B = 0.767810
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.664549 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.635494
|
||
2A -> 8B = 0.767810
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.119046 eV f = 0.0000 <S**2> = 0.9300
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.328399
|
||
2A -> 7B = 0.937637
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 20.402979 eV f = 0.0000 <S**2> = 0.9475
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.377162
|
||
1A -> 4B = -0.890275
|
||
1A -> 12B = 0.107378
|
||
2A -> 3B = 0.134466
|
||
2A -> 7B = -0.139942
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.211767 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.768395
|
||
2A -> 9B = -0.637039
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.211767 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.768395
|
||
2A -> 8B = 0.637039
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.747221 eV f = 0.0000 <S**2> = 0.9861
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.105446
|
||
1A -> 7B = 0.649366
|
||
2A -> 10B = 0.746446
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.729454 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.991602
|
||
2A -> 6B = 0.101082
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 28.729454 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.991602
|
||
2A -> 5B = -0.101082
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.857056 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.107063
|
||
1A -> 12B = 0.135147
|
||
2A -> 11B = -0.979194
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 28.990779 eV f = 0.0000 <S**2> = 0.9979
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.745502
|
||
2A -> 10B = -0.650222
|
||
|
||
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 = -0.9131663139
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.503 seconds
|
||
|
||
Total CPU time for QuAcK = 17.720 seconds
|
||
|