2591 lines
185 KiB
Plaintext
2591 lines
185 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 2.972044 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 6.3305825203
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------------------
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Nuclear repulsion energy = 0.1579633465
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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
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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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|
Number of shells 20
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|
------------------
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|
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------------------
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Number of basis functions 70
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|
------------------
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|
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.838 seconds
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|
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|
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Lowdin orthogonalization
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|
|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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|
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|
----------------------------------------------------------
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|
| # | E(UHF) | Ex(UHF) | Conv |
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|
----------------------------------------------------------
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|
| 1 | -0.7978985644 | -0.3951285986 | 1.000000 |
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|
| 2 | -0.8681431644 | -0.4109306846 | 0.085378 |
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|
| 3 | -0.9594772767 | -0.5219470634 | 0.071663 |
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|
| 4 | -0.9938884725 | -0.5872768770 | 0.027274 |
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|
| 5 | -0.9991459951 | -0.6104313287 | 0.008823 |
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|
| 6 | -0.9998301842 | -0.6190947949 | 0.003611 |
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|
| 7 | -0.9999225091 | -0.6225082299 | 0.001474 |
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|
| 8 | -0.9999356581 | -0.6238717160 | 0.000596 |
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|
| 9 | -0.9999376065 | -0.6244169907 | 0.000240 |
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|
| 10 | -0.9999379024 | -0.6246346808 | 0.000096 |
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|
| 11 | -0.9999379480 | -0.6247214176 | 0.000038 |
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|
| 12 | -0.9999379550 | -0.6247559194 | 0.000015 |
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|
| 13 | -0.9999379561 | -0.6247696257 | 0.000006 |
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|
| 14 | -0.9999379563 | -0.6247750653 | 0.000002 |
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||
|
| 15 | -0.9999379563 | -0.6247772226 | 0.000001 |
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||
|
| 16 | -0.9999379563 | -0.6247780777 | 0.000000 |
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||
|
| 17 | -0.9999379563 | -0.6247784165 | 0.000000 |
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|
| 18 | -0.9999379563 | -0.6247785507 | 0.000000 |
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
||
|
One-electron energy: -1.3159363693 au
|
||
|
One-electron a energy: -0.6579681847 au
|
||
|
One-electron b energy: -0.6579681847 au
|
||
|
Kinetic energy: 0.9993958567 au
|
||
|
Kinetic a energy: 0.4996979283 au
|
||
|
Kinetic b energy: 0.4996979283 au
|
||
|
Potential energy: -2.3153322260 au
|
||
|
Potential a energy: -1.1576661130 au
|
||
|
Potential b energy: -1.1576661130 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.1580350665 au
|
||
|
Two-electron aa energy: -0.0000000000 au
|
||
|
Two-electron ab energy: 0.1580350665 au
|
||
|
Two-electron bb energy: -0.0000000000 au
|
||
|
Hartree energy: 0.7828136172 au
|
||
|
Hartree aa energy: 0.3123892753 au
|
||
|
Hartree ab energy: 0.1580350665 au
|
||
|
Hartree bb energy: 0.3123892753 au
|
||
|
Exchange energy: -0.6247785507 au
|
||
|
Exchange a energy: -0.3123892753 au
|
||
|
Exchange b energy: -0.3123892753 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.1579013028 au
|
||
|
Nuclear repulsion: 0.1579633465 au
|
||
|
UHF energy: -0.9999379563 au
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO a energy: -13.603873 eV
|
||
|
UHF LUMO a energy: 1.268987 eV
|
||
|
UHF HOMOa-LUMOa gap: 14.872860 eV
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO b energy: -13.603873 eV
|
||
|
UHF LUMO b energy: 1.268987 eV
|
||
|
UHF HOMOb-LUMOb gap : 14.872860 eV
|
||
|
-------------------------------------------------
|
||
|
S (exact) : 1.000000
|
||
|
S : 2.234423
|
||
|
<S**2> (exact) : 0.000000
|
||
|
<S**2> : 0.998162
|
||
|
-------------------------------------------------
|
||
|
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 -1.01068253 0.05724071 0.06143802 0.04898489 0.07920192
|
||
|
2 0.00495463 -0.00419277 0.23760837 0.04960229 0.01301904
|
||
|
3 0.00769268 0.09596864 -2.56386964 -0.38622867 -0.25595694
|
||
|
4 0.00262738 -0.04315629 2.00868653 0.36421055 0.08331653
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 -0.00001990 -0.01260266 -0.01719615 -0.13949584 -0.62945207
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00006980 0.04347823 0.06183398 0.50021594 2.27601980
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 -0.00004447 -0.03273961 -0.03132317 -0.30459383 -1.22538165
|
||
|
14 -0.00072126 -0.00115804 0.02345379 0.00258217 0.00311002
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 -0.00072126 -0.00115804 0.02345379 0.00258217 0.00311002
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 -0.00072016 -0.00136359 0.02347454 0.00219686 0.00564219
|
||
|
20 -0.00094931 -0.01089965 0.27056130 0.03851619 0.03845110
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 -0.00094931 -0.01089965 0.27056130 0.03851619 0.03845110
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 -0.00095617 -0.01100523 0.27026380 0.03803067 0.02829722
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 -0.00001256 -0.00803633 -0.01129179 -0.09044036 -0.41055897
|
||
|
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 -0.00001256 -0.00803633 -0.01129179 -0.09044036 -0.41055897
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 -0.00002911 -0.01785003 -0.02522237 -0.20178081 -0.91901298
|
||
|
36 -0.00655653 -0.72320914 -0.10474258 0.05939506 0.10344318
|
||
|
37 0.00036021 -0.01967867 -0.00320249 -0.35239764 0.10508908
|
||
|
38 0.00371604 0.77061217 0.02247675 2.87981510 -1.00532050
|
||
|
39 -0.00039996 -0.86763586 -0.16721891 -1.79245278 0.60205259
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00012766 -0.00112889 -0.03428526 0.02368443 0.49964225
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 -0.00016155 0.00411719 0.12291070 -0.08677984 -1.82089358
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00010360 -0.00103852 -0.08148780 0.03202115 0.87942561
|
||
|
49 -0.00003703 -0.00879522 0.00036619 -0.02429176 0.00856322
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 -0.00003703 -0.00879522 0.00036619 -0.02429176 0.00856322
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 -0.00006096 -0.00880242 0.00111697 -0.02356848 0.01234546
|
||
|
55 -0.00027208 -0.07793743 0.00234046 -0.31060004 0.11942347
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 -0.00027208 -0.07793743 0.00234046 -0.31060004 0.11942347
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 -0.00025625 -0.07792748 0.00079477 -0.31327865 0.10352559
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00005622 -0.00076980 -0.02209509 0.01563912 0.32740368
|
||
|
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 0.00005622 -0.00076980 -0.02209509 0.01563912 0.32740368
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00014826 -0.00172336 -0.04887763 0.03527999 0.73332390
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00151471
|
||
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.03986902
|
||
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.48627535
|
||
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.48299595
|
||
|
5 -0.25476461 -0.68084945 0.01763940 -0.07453003 0.00000000
|
||
|
6 -0.68084945 0.25476461 -0.07453003 -0.01763940 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.31114602
|
||
|
8 0.91967616 2.45780216 -0.06346690 0.26816047 0.00000000
|
||
|
9 2.45780216 -0.91967616 0.26816047 0.06346690 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.11623641
|
||
|
11 -0.52081787 -1.39186744 0.04215260 -0.17810325 0.00000000
|
||
|
12 -1.39186744 0.52081787 -0.17810325 -0.04215260 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.80526052
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00002327 0.00006218 0.00012532 -0.00052951 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
|
||
|
18 0.00006218 -0.00002327 -0.00052951 -0.00012532 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00739257
|
||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00009832 -0.00026277 -0.00054122 0.00228677 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
|
||
|
24 -0.00026277 0.00009832 0.00228677 0.00054122 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03040117
|
||
|
26 -0.37080097 -0.99095255 0.02540335 -0.10733429 0.00000000
|
||
|
27 -0.44316745 0.16582724 -0.04800135 -0.01136072 0.00000000
|
||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.19980819
|
||
|
29 -0.16582724 -0.44316745 0.01136072 -0.04800135 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.16583463 -0.44318721 0.01132301 -0.04784201 0.00000000
|
||
|
32 -0.99095255 0.37080097 -0.10733429 -0.02540335 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.19980819
|
||
|
34 -0.44318721 0.16583463 -0.04784201 -0.01132301 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.44535390
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00467563
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.06541954
|
||
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.55966946
|
||
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.48196449
|
||
|
40 -0.03994871 -0.10676152 -0.18136068 0.76628551 0.00000000
|
||
|
41 -0.10676152 0.03994871 0.76628551 0.18136068 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.59632435
|
||
|
43 0.14550449 0.38885562 0.66056607 -2.79102513 0.00000000
|
||
|
44 0.38885562 -0.14550449 -2.79102513 -0.66056607 0.00000000
|
||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.17121821
|
||
|
46 -0.07034437 -0.18799286 -0.35407633 1.49604407 0.00000000
|
||
|
47 -0.18799286 0.07034437 1.49604407 0.35407633 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.27475374
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00017233 -0.00046054 0.00001417 -0.00005987 0.00000000
|
||
|
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11 12 13 14 15
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29 0.00000000 0.00000000 0.00000000 -0.17364703 -1.45527578
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16 17 18 19 20
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1 0.00000000 0.00000000 0.07508781 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.04886510 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.18540772 0.00000000 0.00000000
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5 0.08872262 0.38894233 0.00000000 0.00000000 0.00000000
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9 1.48284340 -0.33825518 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -4.70507983 0.00000000 0.00000000
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11 0.06783262 0.29736470 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 1.00324186 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00007182 0.14694712
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28 0.00000000 0.00000000 0.80952122 0.00000370 -0.00000000
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29 0.05845179 0.25624100 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000428
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31 0.05838237 0.25593668 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.80952122 -0.00000370 0.00000000
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35 0.00000000 0.00000000 1.80709755 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.04658524 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.05656694 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.27219776 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.16283604 0.00000000 0.00000000
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41 2.19283566 -0.50021331 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.73212548 0.00000000 0.00000000
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43 1.88992778 8.28506746 0.00000000 0.00000000 0.00000000
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44 -8.28506746 1.88992778 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -6.56518332 0.00000000 0.00000000
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47 1.53501215 -0.35015552 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.30049999 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.01448691 0.00006175 -0.00000003
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50 0.00000000 0.00000000 0.00000000 0.00000003 0.00007130
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51 0.00015564 0.00068231 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.01448691 -0.00006175 0.00000003
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53 -0.00068231 0.00015564 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.03165797 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.13424854 -0.00043135 0.00000021
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56 0.00000000 0.00000000 0.00000000 -0.00000024 -0.00049808
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58 0.00000000 0.00000000 -0.13424854 0.00043135 -0.00000021
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59 0.00433567 -0.00098902 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.17453717 0.00000000 0.00000000
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61 -0.73839838 -3.23699161 0.00000000 0.00000000 0.00000000
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62 1.44762666 -0.33022179 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 1.14072909 0.00000039 -0.00000000
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64 -0.33022179 -1.44762666 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000045
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67 3.23699161 -0.73839838 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 1.14072909 -0.00000039 0.00000000
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69 1.44757037 -0.33020895 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 2.54839276 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 0.00367573 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.02656804 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.09305872 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.07496476 0.00000000 0.00000000
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5 -0.00211354 0.00258423 0.00000000 0.00000000 0.00000000
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6 -0.00258423 -0.00211354 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.24179862 0.00000000 0.00000000
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8 0.00815302 -0.00996873 0.00000000 0.00000000 0.00000000
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9 0.00996873 0.00815302 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -0.92776337 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.21593666 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.06495258 0.00005700 -0.00000007
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15 0.00000000 0.00000000 0.00000000 0.00000009 0.00006582
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17 0.00000000 0.00000000 0.06495258 -0.00005700 0.00000007
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18 0.11368532 0.09297860 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.13104642 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.47487834 -0.00043080 0.00000056
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21 0.00000000 0.00000000 0.00000000 -0.00000064 -0.00049745
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24 -0.83467438 -0.68264622 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.97645055 0.00000000 0.00000000
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26 -0.00308791 0.00377560 0.00000000 0.00000000 0.00000000
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27 -0.00168850 -0.00138095 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.15872633 0.00000041 -0.00000000
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29 -0.00138095 0.00168850 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000048
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31 -0.00137014 0.00167527 0.00000000 0.00000000 0.00000000
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32 -0.00377560 -0.00308791 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.15872633 -0.00000041 0.00000000
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34 -0.00167527 -0.00137014 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.35364101 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.09558818 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.05160504 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.31677410 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.12814608 0.00000000 0.00000000
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40 0.03998027 -0.04888404 0.00000000 0.00000000 0.00000000
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41 0.04888404 0.03998027 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.59368826 0.00000000 0.00000000
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43 -0.15301187 0.18708825 0.00000000 0.00000000 0.00000000
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44 -0.18708825 -0.15301187 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -2.27057382 0.00000000 0.00000000
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46 0.03176542 -0.03883971 0.00000000 0.00000000 0.00000000
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47 0.03883971 0.03176542 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.48062234 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.02321664 -0.13012176 0.00016857
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50 0.00000000 0.00000000 0.00000000 -0.00019465 -0.15025166
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51 -0.00098401 0.00120315 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.02321664 0.13012176 -0.00016857
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53 -0.00120315 -0.00098401 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.05533283 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.22277894 0.93564035 -0.00121211
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56 0.00000000 0.00000000 0.00000000 0.00139962 1.08038441
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57 0.00687025 -0.00840029 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.22277894 -0.93564035 0.00121211
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59 0.00840029 0.00687025 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.33276241 0.00000000 0.00000000
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61 0.05837590 -0.07137646 0.00000000 0.00000000 0.00000000
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62 0.03192052 0.02610650 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.38809606 0.00000358 -0.00000000
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64 0.02610650 -0.03192052 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000001 0.00000414
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66 0.02610099 -0.03191378 0.00000000 0.00000000 0.00000000
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67 0.07137646 0.05837590 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.38809606 -0.00000358 0.00000000
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69 0.03191378 0.02610099 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.86712713 0.00000000 0.00000000
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26 27 28 29 30
|
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2 0.00000000 0.00000000 0.06551691 -0.21258450 0.00672156
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14 0.00000000 0.00000000 0.02171575 0.12418102 0.02902556
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00016916 0.00141318 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.02171575 0.12418102 0.02902556
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19 0.00000000 0.00000000 -0.03492713 0.12437079 0.02653291
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20 0.00000000 0.00000000 -0.10338199 1.83272747 0.47989559
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40 0.00000000 0.00000000 0.00855958 -0.17378143 0.00000000
|
||
|
41 0.00000000 0.00000000 -0.17378143 -0.00855958 0.00000000
|
||
|
42 0.12580778 -0.58520264 0.00000000 0.00000000 0.15914737
|
||
|
43 0.00000000 0.00000000 -0.05974673 1.21301199 0.00000000
|
||
|
44 0.00000000 0.00000000 1.21301199 0.05974673 0.00000000
|
||
|
45 -0.89616533 4.20374296 0.00000000 0.00000000 -1.10455651
|
||
|
46 0.00000000 0.00000000 0.00411100 -0.08346391 0.00000000
|
||
|
47 0.00000000 0.00000000 -0.08346391 -0.00411100 0.00000000
|
||
|
48 0.07810061 -0.26672454 0.00000000 0.00000000 0.07922460
|
||
|
49 -0.11081146 0.16053326 0.00000000 0.00000000 0.55876533
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 -0.00012493 0.00253641 0.00000000
|
||
|
52 -0.11081146 0.16053326 0.00000000 0.00000000 0.55876533
|
||
|
53 0.00000000 0.00000000 0.00253641 0.00012493 0.00000000
|
||
|
54 -0.10717671 0.18501123 0.00000000 0.00000000 0.55523424
|
||
|
55 0.20479474 -0.27721123 0.00000000 0.00000000 -0.90218394
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00010007 -0.00203178 0.00000000
|
||
|
58 0.20479474 -0.27721123 0.00000000 0.00000000 -0.90218394
|
||
|
59 0.00000000 0.00000000 -0.00203178 -0.00010007 0.00000000
|
||
|
60 0.19875869 -0.29794555 0.00000000 0.00000000 -0.89996764
|
||
|
61 0.00000000 0.00000000 0.03387420 -0.68773320 0.00000000
|
||
|
62 0.00000000 0.00000000 -0.30756364 -0.01514900 0.00000000
|
||
|
63 0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
|
||
|
64 0.00000000 0.00000000 0.01514900 -0.30756364 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.01512905 -0.30715852 0.00000000
|
||
|
67 0.00000000 0.00000000 -0.68773320 -0.03387420 0.00000000
|
||
|
68 0.22635701 -1.07432586 0.00000000 0.00000000 0.27972450
|
||
|
69 0.00000000 0.00000000 -0.30715852 -0.01512905 0.00000000
|
||
|
70 0.50585933 -2.39841881 0.00000000 0.00000000 0.62467183
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.00000000 0.16991252 54.67721126 -53.70859650
|
||
|
2 0.00000000 0.00000000 -0.01398661 -26.52719109 25.99153531
|
||
|
3 0.00000000 0.00000000 -0.20794770 -32.18516400 31.76035188
|
||
|
4 0.00000000 0.00000000 0.03127222 -15.41779269 15.01341677
|
||
|
5 -0.03907230 0.20850998 0.00000000 0.00000000 0.00000000
|
||
|
6 0.20850998 0.03907230 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.87638838 0.03036077 -0.03503445
|
||
|
8 0.24775896 -1.32216984 0.00000000 0.00000000 0.00000000
|
||
|
9 -1.32216984 -0.24775896 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -5.31329030 -0.11456136 0.13030053
|
||
|
11 -0.01948989 0.10400814 0.00000000 0.00000000 0.00000000
|
||
|
12 0.10400814 0.01948989 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.45610201 -0.00711430 -0.05703310
|
||
|
14 0.00000000 0.00000000 0.00412457 3.54917147 -3.47425530
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00044664 -0.00238353 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00412457 3.54917147 -3.47425530
|
||
|
18 -0.00238353 -0.00044664 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 -0.02688336 3.55074542 -3.46863945
|
||
|
20 0.00000000 0.00000000 0.01328684 3.29624087 -3.26110562
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00036460 0.00194569 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.01328684 3.29624087 -3.26110562
|
||
|
24 0.00194569 0.00036460 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.03976910 3.28997447 -3.27430535
|
||
|
26 -0.13757313 0.73416130 0.00000000 0.00000000 0.00000000
|
||
|
27 0.32832692 0.06152457 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 1.30253616 0.02581885 -0.02317689
|
||
|
29 -0.06152457 0.32832692 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.06159848 0.32872133 0.00000000 0.00000000 0.00000000
|
||
|
32 0.73416130 0.13757313 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 1.30253616 0.02581885 -0.02317689
|
||
|
34 0.32872133 0.06159848 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 2.91778793 0.05808248 -0.05248938
|
||
|
36 0.00000000 0.00000000 -0.82715188 53.02453862 55.34430532
|
||
|
37 0.00000000 0.00000000 0.15079047 -25.72676809 -26.78444663
|
||
|
38 0.00000000 0.00000000 0.64460942 -31.20717809 -32.72242883
|
||
|
39 0.00000000 0.00000000 0.14962877 -14.95590383 -15.47483792
|
||
|
40 0.24809774 -1.32397777 0.00000000 0.00000000 0.00000000
|
||
|
41 -1.32397777 -0.24809774 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 1.27387715 -0.02930105 -0.03593207
|
||
|
43 -1.64866119 8.79810810 0.00000000 0.00000000 0.00000000
|
||
|
44 8.79810810 1.64866119 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 -8.08401420 0.11064274 0.13368619
|
||
|
46 0.12209983 -0.65158778 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.65158778 -0.12209983 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.64809017 0.00883478 -0.05678846
|
||
|
49 0.00000000 0.00000000 0.02875000 3.44206724 3.58021247
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00007347 -0.00039207 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 0.02875000 3.44206724 3.58021247
|
||
|
53 -0.00039207 -0.00007347 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 0.05311039 3.44381464 3.57464164
|
||
|
55 0.00000000 0.00000000 -0.05988030 3.19555136 3.35935751
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.00005928 0.00031636 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 -0.05988030 3.19555136 3.35935751
|
||
|
59 0.00031636 0.00005928 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 -0.08053197 3.18888035 3.37236642
|
||
|
61 0.92463846 -4.93434863 0.00000000 0.00000000 0.00000000
|
||
|
62 -2.20670779 -0.41351089 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 2.00421419 -0.02512539 -0.02394160
|
||
|
64 0.41351089 -2.20670779 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.41352271 -2.20677090 0.00000000 0.00000000 0.00000000
|
||
|
67 -4.93434863 -0.92463846 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 2.00421419 -0.02512539 -0.02394160
|
||
|
69 -2.20677090 -0.41352271 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 4.48555428 -0.05650689 -0.05421336
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-down orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 -0.00655653 -0.72320914 -0.10474258 0.05939506 -0.10344318
|
||
|
2 0.00036021 -0.01967867 -0.00320249 -0.35239764 -0.10508908
|
||
|
3 0.00371604 0.77061217 0.02247675 2.87981510 1.00532050
|
||
|
4 -0.00039996 -0.86763586 -0.16721891 -1.79245278 -0.60205259
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 -0.00012766 0.00112889 0.03428526 -0.02368443 0.49964225
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00016155 -0.00411719 -0.12291070 0.08677984 -1.82089358
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 -0.00010360 0.00103852 0.08148780 -0.03202115 0.87942561
|
||
|
14 -0.00003703 -0.00879522 0.00036619 -0.02429176 -0.00856322
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 -0.00003703 -0.00879522 0.00036619 -0.02429176 -0.00856322
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 -0.00006096 -0.00880242 0.00111697 -0.02356848 -0.01234546
|
||
|
20 -0.00027208 -0.07793743 0.00234046 -0.31060004 -0.11942347
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 -0.00027208 -0.07793743 0.00234046 -0.31060004 -0.11942347
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 -0.00025625 -0.07792748 0.00079477 -0.31327865 -0.10352559
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
28 -0.00005622 0.00076980 0.02209509 -0.01563912 0.32740368
|
||
|
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 -0.00005622 0.00076980 0.02209509 -0.01563912 0.32740368
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 -0.00014826 0.00172336 0.04887763 -0.03527999 0.73332390
|
||
|
36 -1.01068253 0.05724071 0.06143802 0.04898489 -0.07920192
|
||
|
37 0.00495463 -0.00419277 0.23760837 0.04960229 -0.01301904
|
||
|
38 0.00769268 0.09596864 -2.56386964 -0.38622867 0.25595694
|
||
|
39 0.00262738 -0.04315629 2.00868653 0.36421055 -0.08331653
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00001990 0.01260266 0.01719615 0.13949584 -0.62945207
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
45 -0.00006980 -0.04347823 -0.06183398 -0.50021594 2.27601980
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00004447 0.03273961 0.03132317 0.30459383 -1.22538165
|
||
|
49 -0.00072126 -0.00115804 0.02345379 0.00258217 -0.00311002
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
52 -0.00072126 -0.00115804 0.02345379 0.00258217 -0.00311002
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
54 -0.00072016 -0.00136359 0.02347454 0.00219686 -0.00564219
|
||
|
55 -0.00094931 -0.01089965 0.27056130 0.03851619 -0.03845110
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
58 -0.00094931 -0.01089965 0.27056130 0.03851619 -0.03845110
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
60 -0.00095617 -0.01100523 0.27026380 0.03803067 -0.02829722
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00001256 0.00803633 0.01129179 0.09044036 -0.41055897
|
||
|
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 0.00001256 0.00803633 0.01129179 0.09044036 -0.41055897
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00002911 0.01785003 0.02522237 0.20178081 -0.91901298
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00467563
|
||
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.06541954
|
||
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.55966946
|
||
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.48196449
|
||
|
5 -0.00649607 -0.11380563 -0.03613130 0.78662551 0.00000000
|
||
|
6 0.11380563 -0.00649607 -0.78662551 -0.03613130 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.59632435
|
||
|
8 0.02366052 0.41451228 0.13160027 -2.86510910 0.00000000
|
||
|
9 -0.41451228 0.02366052 2.86510910 0.13160027 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 2.17121821
|
||
|
11 -0.01143872 -0.20039661 -0.07054032 1.53575452 0.00000000
|
||
|
12 0.20039661 -0.01143872 -1.53575452 -0.07054032 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.27475374
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00002802 0.00049093 -0.00000282 0.00006146 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255475
|
||
|
18 -0.00049093 0.00002802 -0.00006146 -0.00000282 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00611165
|
||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.05902855
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00011625 -0.00203666 0.00001196 -0.00026032 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.05902855
|
||
|
24 0.00203666 -0.00011625 0.00026032 0.00001196 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04294122
|
||
|
26 -0.00953295 -0.16700916 -0.05270003 1.14734829 0.00000000
|
||
|
27 0.07468877 -0.00426326 -0.51310976 -0.02356817 0.00000000
|
||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.38710658
|
||
|
29 -0.00426326 -0.07468877 -0.02356817 0.51310976 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.00427174 -0.07483717 -0.02356738 0.51309256 0.00000000
|
||
|
32 0.16700916 -0.00953295 -1.14734829 -0.05270003 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.38710658
|
||
|
34 0.07483717 -0.00427174 -0.51309256 -0.02356738 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.86469789
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00151471
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03986902
|
||
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.48627535
|
||
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.48299595
|
||
|
40 -0.04142734 -0.72577183 0.00351418 -0.07650833 0.00000000
|
||
|
41 0.72577183 -0.04142734 0.07650833 0.00351418 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.31114602
|
||
|
43 0.14954879 2.61996772 -0.01264410 0.27527843 0.00000000
|
||
|
44 -2.61996772 0.14954879 -0.27527843 -0.01264410 0.00000000
|
||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.11623641
|
||
|
46 -0.08469034 -1.48370272 0.00839779 -0.18283076 0.00000000
|
||
|
47 1.48370272 -0.08469034 0.18283076 0.00839779 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.80526052
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00000378 -0.00006628 -0.00002497 0.00054356 0.00000000
|
||
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00213597
|
||
|
53 0.00006628 -0.00000378 -0.00054356 -0.00002497 0.00000000
|
||
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00739257
|
||
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00001599 0.00028010 0.00010782 -0.00234747 0.00000000
|
||
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.05465070
|
||
|
59 -0.00028010 0.00001599 0.00234747 0.00010782 0.00000000
|
||
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03040117
|
||
|
61 -0.06029605 -1.05633551 0.00506094 -0.11018333 0.00000000
|
||
|
62 0.47240760 -0.02696521 0.04927548 0.00226332 0.00000000
|
||
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.19980819
|
||
|
64 -0.02696521 -0.47240760 0.00226332 -0.04927548 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -0.02696641 -0.47242866 0.00225581 -0.04911191 0.00000000
|
||
|
67 1.05633551 -0.06029605 0.11018333 0.00506094 0.00000000
|
||
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.19980819
|
||
|
69 0.47242866 -0.02696641 0.04911191 0.00225581 0.00000000
|
||
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.44535390
|
||
|
11 12 13 14 15
|
||
|
1 0.24491975 -2.99972552 -0.05457187 0.00000000 0.00000000
|
||
|
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21 22 23 24 25
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26 27 28 29 30
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||
|
61 0.00000000 0.00000000 0.50776741 5.01371780 0.00000000
|
||
|
62 0.00000000 0.00000000 -2.24220277 0.22708049 0.00000000
|
||
|
63 0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
|
||
|
64 0.00000000 0.00000000 0.22708049 2.24220277 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.22707538 2.24215232 0.00000000
|
||
|
67 0.00000000 0.00000000 -5.01371780 0.50776741 0.00000000
|
||
|
68 0.35864995 1.74504986 0.00000000 0.00000000 -0.69796060
|
||
|
69 0.00000000 0.00000000 -2.24215232 0.22707538 0.00000000
|
||
|
70 0.80112612 3.90076897 -0.00000000 0.00000000 -1.55976784
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.00000000 -0.82715188 53.02453863 -55.34430531
|
||
|
2 0.00000000 0.00000000 0.15079047 -25.72676809 26.78444663
|
||
|
3 0.00000000 0.00000000 0.64460942 -31.20717809 32.72242882
|
||
|
4 0.00000000 0.00000000 0.14962877 -14.95590384 15.47483792
|
||
|
5 0.14842255 1.33882052 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.33882052 0.14842255 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -1.27387715 0.02930105 -0.03593207
|
||
|
8 -0.98629875 -8.89674124 0.00000000 0.00000000 0.00000000
|
||
|
9 8.89674124 -0.98629875 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 8.08401420 -0.11064274 0.13368619
|
||
|
11 0.07304527 0.65889254 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.65889254 0.07304527 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -0.64809017 -0.00883478 -0.05678846
|
||
|
14 0.00000000 0.00000000 0.02875000 3.44206724 -3.58021247
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00004395 -0.00039646 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.02875000 3.44206724 -3.58021247
|
||
|
18 0.00039646 -0.00004395 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.05311039 3.44381464 -3.57464164
|
||
|
20 0.00000000 0.00000000 -0.05988030 3.19555136 -3.35935751
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00003547 0.00031991 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 -0.05988030 3.19555136 -3.35935751
|
||
|
24 -0.00031991 0.00003547 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 -0.08053197 3.18888036 -3.37236642
|
||
|
26 0.55315777 4.98966624 0.00000000 0.00000000 0.00000000
|
||
|
27 -2.23144658 0.24737968 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 -2.00421419 0.02512539 -0.02394160
|
||
|
29 0.24737968 2.23144658 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.24738675 2.23151039 0.00000000 0.00000000 0.00000000
|
||
|
32 -4.98966624 0.55315777 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 -2.00421419 0.02512539 -0.02394160
|
||
|
34 -2.23151039 0.24738675 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -4.48555428 0.05650689 -0.05421336
|
||
|
36 0.00000000 0.00000000 0.16991252 54.67721126 53.70859651
|
||
|
37 0.00000000 0.00000000 -0.01398661 -26.52719109 -25.99153531
|
||
|
38 0.00000000 0.00000000 -0.20794770 -32.18516400 -31.76035188
|
||
|
39 0.00000000 0.00000000 0.03127222 -15.41779269 -15.01341677
|
||
|
40 -0.02337470 -0.21084753 0.00000000 0.00000000 0.00000000
|
||
|
41 0.21084753 -0.02337470 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -0.87638838 -0.03036077 -0.03503445
|
||
|
43 0.14821987 1.33699232 0.00000000 0.00000000 0.00000000
|
||
|
44 -1.33699232 0.14821987 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 5.31329030 0.11456136 0.13030053
|
||
|
46 -0.01165968 -0.10517414 0.00000000 0.00000000 0.00000000
|
||
|
47 0.10517414 -0.01165968 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -0.45610201 0.00711430 -0.05703310
|
||
|
49 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00026720 -0.00241025 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 0.00412457 3.54917147 3.47425530
|
||
|
53 0.00241025 -0.00026720 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 -0.02688336 3.55074542 3.46863945
|
||
|
55 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00021812 0.00196750 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 0.01328684 3.29624087 3.26110562
|
||
|
59 -0.00196750 0.00021812 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 0.03976910 3.28997447 3.27430535
|
||
|
61 -0.08230205 -0.74239178 0.00000000 0.00000000 0.00000000
|
||
|
62 0.33200770 -0.03680660 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689
|
||
|
64 -0.03680660 -0.33200770 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -0.03685081 -0.33240653 0.00000000 0.00000000 0.00000000
|
||
|
67 0.74239178 -0.08230205 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 -1.30253616 -0.02581885 -0.02317689
|
||
|
69 0.33240653 -0.03685081 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 -2.91778793 -0.05808248 -0.05248938
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-up orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49993312
|
||
|
2 0.04663442
|
||
|
3 0.24910261
|
||
|
4 0.35320199
|
||
|
5 0.45510194
|
||
|
6 0.47725186
|
||
|
7 0.47725186
|
||
|
8 0.54569862
|
||
|
9 0.54569862
|
||
|
10 0.61453536
|
||
|
11 1.12743742
|
||
|
12 1.22268157
|
||
|
13 1.78345485
|
||
|
14 1.82334030
|
||
|
15 1.82334030
|
||
|
16 1.89672169
|
||
|
17 1.89672169
|
||
|
18 1.97391574
|
||
|
19 2.06811831
|
||
|
20 2.06811831
|
||
|
21 2.06827065
|
||
|
22 2.06827065
|
||
|
23 2.08393402
|
||
|
24 2.11288888
|
||
|
25 2.11288888
|
||
|
26 2.11297514
|
||
|
27 2.11297514
|
||
|
28 2.13079051
|
||
|
29 3.05223841
|
||
|
30 3.13895941
|
||
|
31 4.39400234
|
||
|
32 4.42788581
|
||
|
33 4.42788581
|
||
|
34 4.48235771
|
||
|
35 4.48235771
|
||
|
36 4.58371952
|
||
|
37 6.05496540
|
||
|
38 6.05496540
|
||
|
39 6.05496654
|
||
|
40 6.05496654
|
||
|
41 6.05496838
|
||
|
42 6.05496838
|
||
|
43 6.05518882
|
||
|
44 6.08666008
|
||
|
45 6.08666008
|
||
|
46 6.08666015
|
||
|
47 6.08666015
|
||
|
48 6.08666016
|
||
|
49 6.08666016
|
||
|
50 6.08687401
|
||
|
51 8.12078940
|
||
|
52 8.12078940
|
||
|
53 8.12080404
|
||
|
54 8.12080404
|
||
|
55 8.12371148
|
||
|
56 8.16491988
|
||
|
57 8.16491988
|
||
|
58 8.16493348
|
||
|
59 8.16493348
|
||
|
60 8.16816585
|
||
|
61 9.63644185
|
||
|
62 9.68907456
|
||
|
63 9.69935653
|
||
|
64 9.69935653
|
||
|
65 9.70727035
|
||
|
66 9.74417409
|
||
|
67 9.74417409
|
||
|
68 9.78732286
|
||
|
69 22.24276648
|
||
|
70 22.63787315
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-down orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49993312
|
||
|
2 0.04663442
|
||
|
3 0.24910261
|
||
|
4 0.35320199
|
||
|
5 0.45510194
|
||
|
6 0.47725186
|
||
|
7 0.47725186
|
||
|
8 0.54569862
|
||
|
9 0.54569862
|
||
|
10 0.61453536
|
||
|
11 1.12743742
|
||
|
12 1.22268157
|
||
|
13 1.78345485
|
||
|
14 1.82334030
|
||
|
15 1.82334030
|
||
|
16 1.89672169
|
||
|
17 1.89672169
|
||
|
18 1.97391574
|
||
|
19 2.06811831
|
||
|
20 2.06811831
|
||
|
21 2.06827065
|
||
|
22 2.06827065
|
||
|
23 2.08393402
|
||
|
24 2.11288888
|
||
|
25 2.11288888
|
||
|
26 2.11297514
|
||
|
27 2.11297514
|
||
|
28 2.13079051
|
||
|
29 3.05223841
|
||
|
30 3.13895941
|
||
|
31 4.39400234
|
||
|
32 4.42788581
|
||
|
33 4.42788581
|
||
|
34 4.48235771
|
||
|
35 4.48235771
|
||
|
36 4.58371952
|
||
|
37 6.05496540
|
||
|
38 6.05496540
|
||
|
39 6.05496654
|
||
|
40 6.05496654
|
||
|
41 6.05496838
|
||
|
42 6.05496838
|
||
|
43 6.05518882
|
||
|
44 6.08666008
|
||
|
45 6.08666008
|
||
|
46 6.08666015
|
||
|
47 6.08666015
|
||
|
48 6.08666016
|
||
|
49 6.08666016
|
||
|
50 6.08687401
|
||
|
51 8.12078940
|
||
|
52 8.12078940
|
||
|
53 8.12080404
|
||
|
54 8.12080404
|
||
|
55 8.12371148
|
||
|
56 8.16491988
|
||
|
57 8.16491988
|
||
|
58 8.16493348
|
||
|
59 8.16493348
|
||
|
60 8.16816585
|
||
|
61 9.63644185
|
||
|
62 9.68907456
|
||
|
63 9.69935653
|
||
|
64 9.69935653
|
||
|
65 9.70727035
|
||
|
66 9.74417409
|
||
|
67 9.74417409
|
||
|
68 9.78732286
|
||
|
69 22.24276648
|
||
|
70 22.63787315
|
||
|
|
||
|
Total CPU time for UHF = 1.418 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 14.513 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| Configuration Interaction Singles |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
UCIS calculation: spin-conserved manifold
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.381057 | 10.369082 |
|
||
|
| 2 | 0.381512 | 10.381467 |
|
||
|
| 3 | 0.476545 | 12.967444 |
|
||
|
| 4 | 0.478359 | 13.016802 |
|
||
|
| 5 | 0.583828 | 15.886772 |
|
||
|
| 6 | 0.595556 | 16.205896 |
|
||
|
| 7 | 0.595556 | 16.205896 |
|
||
|
| 8 | 0.596190 | 16.223144 |
|
||
|
| 9 | 0.602732 | 16.401183 |
|
||
|
| 10 | 0.602732 | 16.401183 |
|
||
|
| 11 | 0.726912 | 19.780284 |
|
||
|
| 12 | 0.727844 | 19.805651 |
|
||
|
| 13 | 0.891165 | 24.249842 |
|
||
|
| 14 | 0.891165 | 24.249842 |
|
||
|
| 15 | 0.891292 | 24.253292 |
|
||
|
| 16 | 0.891292 | 24.253292 |
|
||
|
| 17 | 0.908724 | 24.727652 |
|
||
|
| 18 | 0.910267 | 24.769634 |
|
||
|
| 19 | 1.226973 | 33.387638 |
|
||
|
| 20 | 1.227044 | 33.389565 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
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 -0.479841 0.230248 0.058562
|
||
|
3 -0.000000 0.000000 -0.285438 0.081475 0.025884
|
||
|
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 -0.000000 -0.000000 -1.207819 1.458827 0.567803
|
||
|
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
7 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
8 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
|
9 0.206163 1.320750 -0.000000 1.786884 0.718008
|
||
|
10 -1.320750 0.206163 0.000000 1.786884 0.718008
|
||
|
11 -0.000000 -0.000000 -0.250828 0.062915 0.030489
|
||
|
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
13 -0.002640 -0.012063 -0.000000 0.000152 0.000091
|
||
|
14 -0.012063 0.002640 0.000000 0.000152 0.000091
|
||
|
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 -0.128700 0.016564 0.010052
|
||
|
19 -0.000000 -0.000000 0.005202 0.000027 0.000022
|
||
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 1: 10.369082 eV f = 0.0000 <S**2> = 0.2802
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.688481
|
||
|
1A -> 3A = 0.143780
|
||
|
1B -> 2B = -0.688481
|
||
|
1B -> 3B = 0.143780
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 2: 10.381467 eV f = 0.0586 <S**2> = 0.2976
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.690380
|
||
|
1A -> 3A = 0.124289
|
||
|
1B -> 2B = 0.690380
|
||
|
1B -> 3B = -0.124289
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 3: 12.967444 eV f = 0.0259 <S**2> = 0.9459
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.114078
|
||
|
1A -> 3A = -0.689209
|
||
|
1B -> 2B = 0.114078
|
||
|
1B -> 3B = 0.689209
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 4: 13.016802 eV f = 0.0000 <S**2> = 0.9458
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.137284
|
||
|
1A -> 3A = 0.686614
|
||
|
1B -> 2B = 0.137284
|
||
|
1B -> 3B = 0.686614
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 5: 15.886772 eV f = 0.5678 <S**2> = 0.9183
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.403743
|
||
|
1A -> 5A = -0.523223
|
||
|
1A -> 10A = 0.221960
|
||
|
1B -> 4B = 0.403743
|
||
|
1B -> 5B = -0.523223
|
||
|
1B -> 10B = -0.221960
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 6: 16.205896 eV f = 0.0000 <S**2> = 1.0027
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = 0.687497
|
||
|
1A -> 7A = -0.146661
|
||
|
1B -> 6B = 0.688261
|
||
|
1B -> 7B = -0.143032
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 7: 16.205896 eV f = 0.0000 <S**2> = 1.0027
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = 0.146661
|
||
|
1A -> 7A = 0.687497
|
||
|
1B -> 6B = -0.143032
|
||
|
1B -> 7B = -0.688261
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 8: 16.223144 eV f = 0.0000 <S**2> = 0.9007
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.418051
|
||
|
1A -> 5A = -0.515955
|
||
|
1A -> 10A = 0.223163
|
||
|
1B -> 4B = -0.418051
|
||
|
1B -> 5B = 0.515955
|
||
|
1B -> 10B = 0.223163
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 9: 16.401183 eV f = 0.7180 <S**2> = 0.9981
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = 0.687871
|
||
|
1A -> 7A = -0.141740
|
||
|
1B -> 6B = -0.686619
|
||
|
1B -> 7B = 0.147686
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 10: 16.401183 eV f = 0.7180 <S**2> = 0.9981
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = -0.141740
|
||
|
1A -> 7A = -0.687871
|
||
|
1B -> 6B = -0.147686
|
||
|
1B -> 7B = -0.686619
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 11: 19.780284 eV f = 0.0305 <S**2> = 0.8775
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = 0.576133
|
||
|
1A -> 5A = -0.397332
|
||
|
1B -> 4B = -0.576133
|
||
|
1B -> 5B = -0.397332
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 12: 19.805651 eV f = 0.0000 <S**2> = 0.8772
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.566188
|
||
|
1A -> 5A = 0.409800
|
||
|
1B -> 4B = -0.566188
|
||
|
1B -> 5B = -0.409800
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 13: 24.249842 eV f = 0.0001 <S**2> = 1.0019
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = 0.633840
|
||
|
1A -> 9A = 0.304488
|
||
|
1B -> 8B = -0.693101
|
||
|
1B -> 9B = 0.118644
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 14: 24.249842 eV f = 0.0001 <S**2> = 1.0019
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.304488
|
||
|
1A -> 9A = 0.633840
|
||
|
1B -> 8B = 0.118644
|
||
|
1B -> 9B = 0.693101
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 15: 24.253292 eV f = 0.0000 <S**2> = 0.9974
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.629894
|
||
|
1A -> 9A = -0.314046
|
||
|
1B -> 8B = -0.691933
|
||
|
1B -> 9B = 0.128918
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 16: 24.253292 eV f = 0.0000 <S**2> = 0.9974
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = 0.314046
|
||
|
1A -> 9A = -0.629894
|
||
|
1B -> 8B = 0.128918
|
||
|
1B -> 9B = 0.691933
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 17: 24.727652 eV f = 0.0000 <S**2> = 1.0122
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.235304
|
||
|
1A -> 10A = 0.661588
|
||
|
1B -> 5B = -0.235304
|
||
|
1B -> 10B = 0.661588
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 18: 24.769634 eV f = 0.0101 <S**2> = 0.9739
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.231211
|
||
|
1A -> 10A = 0.663057
|
||
|
1B -> 5B = 0.231211
|
||
|
1B -> 10B = -0.663057
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 19: 33.387638 eV f = 0.0000 <S**2> = 1.0015
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.702432
|
||
|
1B -> 11B = -0.702432
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 20: 33.389565 eV f = 0.0000 <S**2> = 0.9989
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = 0.702289
|
||
|
1B -> 11B = -0.702289
|
||
|
|
||
|
Thomas-Reiche-Kuhn sum rule = 2.129009
|
||
|
|
||
|
Total CPU time for CIS = 0.006 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 16.776 seconds
|
||
|
|