2682 lines
195 KiB
Plaintext
2682 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 3.486850 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 5.2912331513
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------------------
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Nuclear repulsion energy = 0.1889918610
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
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------------------
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.177 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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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9888375313 | -0.6277123630 | 1.000000 |
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||
| 2 | -0.9975828869 | -0.6282933716 | 0.019557 |
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||
| 3 | -0.9986313132 | -0.6281178575 | 0.007872 |
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||
| 4 | -0.9987744389 | -0.6280303186 | 0.003128 |
|
||
| 5 | -0.9987950615 | -0.6279964538 | 0.001236 |
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||
| 6 | -0.9987981059 | -0.6279835068 | 0.000487 |
|
||
| 7 | -0.9987985617 | -0.6279784953 | 0.000192 |
|
||
| 8 | -0.9987986306 | -0.6279765378 | 0.000076 |
|
||
| 9 | -0.9987986412 | -0.6279757696 | 0.000030 |
|
||
| 10 | -0.9987986428 | -0.6279754677 | 0.000012 |
|
||
| 11 | -0.9987986431 | -0.6279753489 | 0.000005 |
|
||
| 12 | -0.9987986431 | -0.6279753022 | 0.000002 |
|
||
| 13 | -0.9987986431 | -0.6279752839 | 0.000001 |
|
||
| 14 | -0.9987986431 | -0.6279752767 | 0.000000 |
|
||
| 15 | -0.9987986431 | -0.6279752738 | 0.000000 |
|
||
| 16 | -0.9987986431 | -0.6279752727 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
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One-electron energy: -1.3751496572 au
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||
One-electron a energy: -1.3751496572 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0076969652 au
|
||
Kinetic a energy: 1.0076969652 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3828466224 au
|
||
Potential a energy: -2.3828466224 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1873591531 au
|
||
Two-electron aa energy: 0.1873591531 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8153344259 au
|
||
Hartree aa energy: 0.8153344259 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6279752727 au
|
||
Exchange a energy: -0.6279752727 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1877905041 au
|
||
Nuclear repulsion: 0.1889918610 au
|
||
UHF energy: -0.9987986431 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.141842 eV
|
||
UHF LUMO a energy: 6.577101 eV
|
||
UHF HOMOa-LUMOa gap: 19.718943 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.700769 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69816799 -0.73387678 -0.02874859 -0.08499805 0.14666973
|
||
2 -0.00417950 0.00277688 -0.17402983 -0.17891913 0.06968626
|
||
3 -0.00473741 0.00356636 1.84196817 1.92350199 -0.41508287
|
||
4 -0.01170715 -0.00839478 -1.28683359 -1.68243174 0.16246727
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00035323 -0.00010643 0.03095594 0.02061605 -0.45659369
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00047270 0.00133083 -0.11862625 -0.06591415 1.65135644
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00257149 0.00228159 0.05705017 0.04664834 -0.96823351
|
||
14 0.00053022 -0.00046517 -0.01586767 -0.01830192 0.00106461
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00053022 -0.00046517 -0.01586767 -0.01830192 0.00106461
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00039612 -0.00054692 -0.01964651 -0.01465463 0.00722664
|
||
20 0.00002580 -0.00092560 -0.20432037 -0.19345526 0.06289963
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00002580 -0.00092560 -0.20432037 -0.19345526 0.06289963
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00096917 -0.00016180 -0.18794821 -0.20853942 0.03149599
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00010184 -0.00020385 0.01969985 0.01383499 -0.29516504
|
||
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 0.00010184 -0.00020385 0.01969985 0.01383499 -0.29516504
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00039250 -0.00031783 0.04597658 0.02898466 -0.66321689
|
||
36 0.69816840 0.73387632 -0.02874861 0.08499805 0.14666977
|
||
37 -0.00417951 -0.00277689 -0.17402999 0.17891898 0.06968619
|
||
38 -0.00473737 -0.00356636 1.84196994 -1.92350033 -0.41508224
|
||
39 -0.01170714 0.00839484 -1.28683513 1.68243058 0.16246678
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00035325 -0.00010647 -0.03095598 0.02061614 0.45659374
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00047277 0.00133099 0.11862636 -0.06591444 -1.65135662
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00257157 0.00228146 -0.05705024 0.04664852 0.96823363
|
||
49 0.00053022 0.00046517 -0.01586769 0.01830190 0.00106461
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00053022 0.00046517 -0.01586769 0.01830190 0.00106461
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00039612 0.00054691 -0.01964652 0.01465461 0.00722663
|
||
55 0.00002580 0.00092560 -0.20432055 0.19345507 0.06289956
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00002580 0.00092560 -0.20432055 0.19345507 0.06289956
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00096916 0.00016180 -0.18794841 0.20853924 0.03149592
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00010186 -0.00020387 -0.01969987 0.01383505 0.29516508
|
||
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 -0.00010186 -0.00020387 -0.01969987 0.01383505 0.29516508
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00039253 -0.00031790 -0.04597663 0.02898478 0.66321696
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08998457
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10605132
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.73814832
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65387526
|
||
5 0.07699730 -0.52516366 0.17919656 0.46691221 0.00000000
|
||
6 -0.52516366 -0.07699730 -0.46691221 0.17919656 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.50545501
|
||
8 -0.27816988 1.89727054 -0.64625527 -1.68387431 0.00000000
|
||
9 1.89727054 0.27816988 1.68387431 -0.64625527 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.81742093
|
||
11 0.15320147 -1.04491774 0.37968054 0.98929067 0.00000000
|
||
12 -1.04491774 -0.15320147 -0.98929067 0.37968054 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.17397877
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055607
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00024764 0.00168905 0.00062042 0.00161656 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055607
|
||
18 0.00168905 0.00024764 -0.00161656 0.00062042 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01116828
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09279273
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00112937 -0.00770290 -0.00283410 -0.00738448 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09279273
|
||
24 -0.00770290 -0.00112937 0.00738448 -0.00283410 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761593
|
||
26 0.11218689 -0.76517588 0.26038222 0.67844851 0.00000000
|
||
27 -0.34219706 -0.05017150 -0.30341140 0.11644647 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786209
|
||
29 0.05017150 -0.34219706 0.11644647 0.30341140 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.05027846 -0.34292658 0.11617995 0.30271696 0.00000000
|
||
32 -0.76517588 -0.11218689 -0.67844851 0.26038222 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786209
|
||
34 -0.34292658 -0.05027846 -0.30271696 0.11617995 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.72921967
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.08998461
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10605138
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.73814863
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.65387534
|
||
40 0.07699735 -0.52516397 -0.17919643 -0.46691189 0.00000000
|
||
41 -0.52516397 -0.07699735 0.46691189 -0.17919643 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.50545495
|
||
43 -0.27817004 1.89727163 0.64625483 1.68387315 0.00000000
|
||
44 1.89727163 0.27817004 -1.68387315 0.64625483 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.81742068
|
||
46 0.15320157 -1.04491840 -0.37968030 -0.98929004 0.00000000
|
||
47 -1.04491840 -0.15320157 0.98929004 -0.37968030 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.17397865
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00055607
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00024764 -0.00168905 0.00062042 0.00161656 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00055607
|
||
53 -0.00168905 -0.00024764 -0.00161656 0.00062042 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01116828
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09279278
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00112937 0.00770289 -0.00283410 -0.00738449 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09279278
|
||
59 0.00770289 0.00112937 0.00738449 -0.00283410 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03761596
|
||
61 0.11218695 -0.76517632 -0.26038204 -0.67844804 0.00000000
|
||
62 -0.34219726 -0.05017153 0.30341119 -0.11644639 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786205
|
||
64 0.05017153 -0.34219726 -0.11644639 -0.30341119 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.05027849 -0.34292678 -0.11617987 -0.30271675 0.00000000
|
||
67 -0.76517632 -0.11218695 0.67844804 -0.26038204 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.32786205
|
||
69 -0.34292678 -0.05027849 0.30271675 -0.11617987 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.72921957
|
||
11 12 13 14 15
|
||
1 -2.05740912 -2.04610613 0.00000000 0.00000000 -0.18045591
|
||
2 -0.90339436 -0.95859366 0.00000000 0.00000000 -0.10698979
|
||
3 4.77761278 4.85949692 0.00000000 0.00000000 0.45910922
|
||
4 -0.43238943 -0.66087236 0.00000000 0.00000000 -0.02073427
|
||
5 0.00000000 0.00000000 0.97283837 -1.22639446 0.00000000
|
||
6 0.00000000 0.00000000 -1.22639446 -0.97283837 0.00000000
|
||
7 0.01074720 0.00024777 0.00000000 0.00000000 -1.36988748
|
||
8 0.00000000 0.00000000 -3.69050287 4.65237847 0.00000000
|
||
9 0.00000000 0.00000000 4.65237847 3.69050287 0.00000000
|
||
10 -0.05279847 0.00763904 0.00000000 0.00000000 5.22510989
|
||
11 0.00000000 0.00000000 0.68459992 -0.86303088 0.00000000
|
||
12 0.00000000 0.00000000 -0.86303088 -0.68459992 0.00000000
|
||
13 -0.02980460 -0.03747033 0.00000000 0.00000000 -0.92218170
|
||
14 -0.03939203 -0.04573038 0.00000000 0.00000000 -0.02064684
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.49426628 -0.54917324 0.01665510 0.02213787 -0.13678002
|
||
2 -0.01201661 -0.01781807 0.27776296 -0.26323016 -0.02032448
|
||
3 0.51482047 0.59635450 -2.24037131 2.20042336 0.03579585
|
||
4 -0.52926607 -0.74949906 1.21205323 -1.56302343 0.02509653
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00601611 0.00207759 -0.10225939 0.01180503 0.48455900
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.02397984 -0.00495892 0.37772007 -0.03742825 -1.76802757
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.01116063 0.00214143 -0.20353577 0.01515720 0.97841442
|
||
14 -0.00564357 -0.00690080 0.01747675 -0.01937062 0.00195250
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00564357 -0.00690080 0.01747675 -0.01937062 0.00195250
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00659458 -0.00584379 0.02289702 -0.01535616 -0.00357135
|
||
20 -0.05393012 -0.05785554 0.25835555 -0.22686999 -0.01958654
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.05393012 -0.05785554 0.25835555 -0.22686999 -0.01958654
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.05021587 -0.06185243 0.23372711 -0.24423493 0.00840471
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00390368 0.00141008 -0.06570573 0.00846597 0.31419674
|
||
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 0.00390368 0.00141008 -0.06570573 0.00846597 0.31419674
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00910316 0.00270799 -0.14967780 0.01674698 0.70537228
|
||
36 -0.49426668 0.54917291 0.01665494 -0.02213805 -0.13677993
|
||
37 -0.01201662 0.01781806 0.27776474 0.26322825 -0.02032449
|
||
38 0.51482083 -0.59635403 -2.24038627 -2.20040801 0.03579598
|
||
39 -0.52926652 0.74949861 1.21206393 1.56301519 0.02509647
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00601613 0.00207762 0.10225947 0.01180429 -0.48455909
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.02397989 -0.00495902 -0.37772032 -0.03742552 1.76802786
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.01116068 0.00214151 0.20353583 0.01515569 -0.97841460
|
||
49 -0.00564357 0.00690079 0.01747688 0.01937050 0.00195250
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00564357 0.00690079 0.01747688 0.01937050 0.00195250
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00659458 0.00584378 0.02289712 0.01535600 -0.00357135
|
||
55 -0.05393016 0.05785549 0.25835709 0.22686822 -0.01958655
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.05393016 0.05785549 0.25835709 0.22686822 -0.01958655
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.05021590 0.06185238 0.23372876 0.24423332 0.00840467
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00390369 0.00141010 0.06570579 0.00846550 -0.31419679
|
||
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 -0.00390369 0.00141010 0.06570579 0.00846550 -0.31419679
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00910318 0.00270803 0.14967791 0.01674590 -0.70537240
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.10380833
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11357548
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.73971971
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.61891444
|
||
5 -0.23675952 0.52510120 0.14678974 -0.52621371 0.00000000
|
||
6 0.52510120 0.23675952 0.52621371 0.14678974 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.55694000
|
||
8 0.86260026 -1.91313292 -0.53452084 1.91615711 0.00000000
|
||
9 -1.91313292 -0.86260026 -1.91615711 -0.53452084 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.02471979
|
||
11 -0.44887956 0.99555531 0.29524843 -1.05841034 0.00000000
|
||
12 0.99555531 0.44887956 1.05841034 0.29524843 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.22575547
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00009428
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00073792 -0.00163662 0.00048863 -0.00175163 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00009428
|
||
18 -0.00163662 -0.00073792 0.00175163 0.00048863 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01155019
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09522763
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00332267 0.00736924 -0.00218975 0.00784985 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09522763
|
||
24 0.00736924 0.00332267 -0.00784985 -0.00218975 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03727994
|
||
26 -0.34573767 0.76680028 0.21383954 -0.76657472 0.00000000
|
||
27 0.34292351 0.15461859 0.34282263 0.09563195 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.36228144
|
||
29 -0.15461859 0.34292351 0.09563195 -0.34282263 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.15492760 0.34360886 0.09542699 -0.34208788 0.00000000
|
||
32 0.76680028 0.34573767 0.76657472 0.21383954 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.36228144
|
||
34 0.34360886 0.15492760 0.34208788 0.09542699 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.80597540
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10380845
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11357550
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.73971978
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.61891440
|
||
40 -0.23675963 0.52510145 -0.14678965 0.52621341 0.00000000
|
||
41 0.52510145 0.23675963 -0.52621341 -0.14678965 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.55693991
|
||
43 0.86260068 -1.91313384 0.53452052 -1.91615599 0.00000000
|
||
44 -1.91313384 -0.86260068 1.91615599 0.53452052 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.02471946
|
||
46 -0.44887980 0.99555582 -0.29524828 1.05840978 0.00000000
|
||
47 0.99555582 0.44887980 -1.05840978 -0.29524828 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.22575533
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009427
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00073792 0.00163662 0.00048863 -0.00175163 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009427
|
||
53 0.00163662 0.00073792 0.00175163 0.00048863 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01155019
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09522765
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00332266 -0.00736923 -0.00218976 0.00784987 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09522765
|
||
59 -0.00736923 -0.00332266 -0.00784987 -0.00218976 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03727992
|
||
61 -0.34573784 0.76680065 -0.21383942 0.76657427 0.00000000
|
||
62 0.34292368 0.15461866 -0.34282243 -0.09563189 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.36228139
|
||
64 -0.15461866 0.34292368 -0.09563189 0.34282243 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.15492768 0.34360903 -0.09542693 0.34208768 0.00000000
|
||
67 0.76680065 0.34573784 -0.76657427 -0.21383942 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.36228139
|
||
69 0.34360903 0.15492768 -0.34208768 -0.09542693 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.80597526
|
||
11 12 13 14 15
|
||
1 -2.12215106 -2.11218055 0.00000000 0.00000000 -0.17985288
|
||
2 -0.88156968 -0.94280557 0.00000000 0.00000000 -0.10927264
|
||
3 4.68850457 4.80967552 0.00000000 0.00000000 0.46153618
|
||
4 -0.33556606 -0.56016143 0.00000000 0.00000000 -0.02115188
|
||
5 0.00000000 0.00000000 -1.22169937 1.01165077 0.00000000
|
||
6 0.00000000 0.00000000 1.01165077 1.22169937 0.00000000
|
||
7 0.00364288 0.01116165 0.00000000 0.00000000 -1.37993989
|
||
8 0.00000000 0.00000000 4.61039249 -3.81772081 0.00000000
|
||
9 0.00000000 0.00000000 -3.81772081 -4.61039249 0.00000000
|
||
10 -0.02343901 -0.03318078 0.00000000 0.00000000 5.23230994
|
||
11 0.00000000 0.00000000 -0.82754287 0.68526219 0.00000000
|
||
12 0.00000000 0.00000000 0.68526219 0.82754287 0.00000000
|
||
13 -0.03633112 -0.02085730 0.00000000 0.00000000 -0.89116711
|
||
14 -0.04077100 -0.04802603 0.00000000 0.00000000 -0.02241021
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.01029395 -0.00852410 0.00000000
|
||
17 -0.04077100 -0.04802603 0.00000000 0.00000000 -0.02241021
|
||
18 0.00000000 0.00000000 -0.00852410 -0.01029395 0.00000000
|
||
19 -0.05460333 -0.03544708 0.00000000 0.00000000 0.03438357
|
||
20 -0.73102914 -0.69015568 0.00000000 0.00000000 0.06246945
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.06549617 0.05423532 0.00000000
|
||
23 -0.73102914 -0.69015568 0.00000000 0.00000000 0.06246945
|
||
24 0.00000000 0.00000000 0.05423532 0.06549617 0.00000000
|
||
25 -0.65891856 -0.75702051 0.00000000 0.00000000 -0.31008957
|
||
26 0.00000000 0.00000000 -1.80500215 1.49466543 0.00000000
|
||
27 0.00000000 0.00000000 0.66843470 0.80722150 0.00000000
|
||
28 0.00066330 0.01025564 0.00000000 0.00000000 -0.90798187
|
||
29 0.00000000 0.00000000 -0.80722150 0.66843470 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.80853413 0.66952165 0.00000000
|
||
32 0.00000000 0.00000000 1.49466543 1.80500215 0.00000000
|
||
33 0.00066330 0.01025564 0.00000000 0.00000000 -0.90798187
|
||
34 0.00000000 0.00000000 0.66952165 0.80853413 0.00000000
|
||
35 0.00727090 0.01702571 0.00000000 0.00000000 -2.03768429
|
||
36 -2.12215217 2.11217941 0.00000000 0.00000000 -0.17985274
|
||
37 -0.88157019 0.94280511 0.00000000 0.00000000 -0.10927264
|
||
38 4.68850713 -4.80967303 0.00000000 0.00000000 0.46153613
|
||
39 -0.33556637 0.56016127 0.00000000 0.00000000 -0.02115203
|
||
40 0.00000000 0.00000000 -1.22170028 1.01165152 0.00000000
|
||
41 0.00000000 0.00000000 1.01165152 1.22170028 0.00000000
|
||
42 -0.00364289 0.01116163 0.00000000 0.00000000 1.37994062
|
||
43 0.00000000 0.00000000 4.61039593 -3.81772366 0.00000000
|
||
44 0.00000000 0.00000000 -3.81772366 -4.61039593 0.00000000
|
||
45 0.02343900 -0.03318064 0.00000000 0.00000000 -5.23231272
|
||
46 0.00000000 0.00000000 -0.82754354 0.68526274 0.00000000
|
||
47 0.00000000 0.00000000 0.68526274 0.82754354 0.00000000
|
||
48 0.03633111 -0.02085730 0.00000000 0.00000000 0.89116774
|
||
49 -0.04077102 0.04802600 0.00000000 0.00000000 -0.02241020
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.01029395 0.00852410 0.00000000
|
||
52 -0.04077102 0.04802600 0.00000000 0.00000000 -0.02241020
|
||
53 0.00000000 0.00000000 0.00852410 0.01029395 0.00000000
|
||
54 -0.05460335 0.03544705 0.00000000 0.00000000 0.03438356
|
||
55 -0.73102950 0.69015528 0.00000000 0.00000000 0.06246943
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.06549620 -0.05423534 0.00000000
|
||
58 -0.73102950 0.69015528 0.00000000 0.00000000 0.06246943
|
||
59 0.00000000 0.00000000 -0.05423534 -0.06549620 0.00000000
|
||
60 -0.65891895 0.75702015 0.00000000 0.00000000 -0.31008950
|
||
61 0.00000000 0.00000000 -1.80500349 1.49466654 0.00000000
|
||
62 0.00000000 0.00000000 0.66843520 0.80722210 0.00000000
|
||
63 -0.00066330 0.01025563 0.00000000 0.00000000 0.90798236
|
||
64 0.00000000 0.00000000 -0.80722210 0.66843520 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.80853473 0.66952214 0.00000000
|
||
67 0.00000000 0.00000000 1.49466654 1.80500349 0.00000000
|
||
68 -0.00066330 0.01025563 0.00000000 0.00000000 0.90798236
|
||
69 0.00000000 0.00000000 0.66952214 0.80853473 0.00000000
|
||
70 -0.00727090 0.01702567 0.00000000 0.00000000 2.03768536
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.14846351 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 -0.12465167 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.01704333 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 -0.24408636 0.00000000 0.00000000
|
||
5 -0.99715590 -1.27234148 0.00000000 -0.17972604 0.02200779
|
||
6 -1.27234148 0.99715590 0.00000000 0.02200779 0.17972604
|
||
7 0.00000000 0.00000000 -1.50119910 0.00000000 0.00000000
|
||
8 3.76995657 4.81035322 0.00000000 0.68928388 -0.08440410
|
||
9 4.81035322 -3.76995657 0.00000000 -0.08440410 -0.68928388
|
||
10 0.00000000 0.00000000 5.65017472 0.00000000 0.00000000
|
||
11 -0.71540315 -0.91283329 0.00000000 -0.14646779 0.01793526
|
||
12 -0.91283329 0.71540315 0.00000000 0.01793526 0.14646779
|
||
13 0.00000000 0.00000000 -1.16585446 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.03973459 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01086516 -0.01386362 0.00000000 -0.10525489 0.01288866
|
||
17 0.00000000 0.00000000 0.03973459 0.00000000 0.00000000
|
||
18 -0.01386362 0.01086516 0.00000000 0.01288866 0.10525489
|
||
19 0.00000000 0.00000000 -0.05164275 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.17532820 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.07144443 0.09116099 0.00000000 0.75316388 -0.09222633
|
||
23 0.00000000 0.00000000 -0.17532820 0.00000000 0.00000000
|
||
24 0.09116099 -0.07144443 0.00000000 -0.09222633 -0.75316388
|
||
25 0.00000000 0.00000000 0.44108094 0.00000000 0.00000000
|
||
26 -1.47126166 -1.87728641 0.00000000 -0.26221523 0.03210875
|
||
27 -0.83954801 0.65796821 0.00000000 0.01435947 0.11726622
|
||
28 0.00000000 0.00000000 -0.99368119 0.00000000 0.00000000
|
||
29 -0.65796821 -0.83954801 0.00000000 -0.11726622 0.01435947
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.65681855 -0.83808107 0.00000000 -0.11702658 0.01433012
|
||
32 -1.87728641 1.47126166 0.00000000 0.03210875 0.26221523
|
||
33 0.00000000 0.00000000 -0.99368119 0.00000000 0.00000000
|
||
34 -0.83808107 0.65681855 0.00000000 0.01433012 0.11702658
|
||
35 0.00000000 0.00000000 -2.21230218 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 -0.14846364 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.12465160 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 -0.01704310 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.24408636 0.00000000 0.00000000
|
||
40 0.99715519 1.27234056 0.00000000 -0.17972570 0.02200775
|
||
41 1.27234056 -0.99715519 0.00000000 0.02200775 0.17972570
|
||
42 0.00000000 0.00000000 -1.50119858 0.00000000 0.00000000
|
||
43 -3.76995387 -4.81034977 0.00000000 0.68928256 -0.08440394
|
||
44 -4.81034977 3.76995387 0.00000000 -0.08440394 -0.68928256
|
||
45 0.00000000 0.00000000 5.65017275 0.00000000 0.00000000
|
||
46 0.71540267 0.91283268 0.00000000 -0.14646748 0.01793522
|
||
47 0.91283268 -0.71540267 0.00000000 0.01793522 0.14646748
|
||
48 0.00000000 0.00000000 -1.16585412 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.03973460 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01086516 -0.01386363 0.00000000 0.10525509 -0.01288868
|
||
52 0.00000000 0.00000000 -0.03973460 0.00000000 0.00000000
|
||
53 -0.01386363 0.01086516 0.00000000 -0.01288868 -0.10525509
|
||
54 0.00000000 0.00000000 0.05164277 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.17532824 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 -0.41953845 -0.00728159 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.38222723 -0.17725377 0.00000000
|
||
58 0.00630604 -0.36333096 0.00000000 0.00000000 0.20570162
|
||
59 0.00000000 0.00000000 -0.17725377 -0.38222723 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.45254157
|
||
61 0.00000000 0.00000000 -0.02488487 0.01154009 0.00000000
|
||
62 0.00000000 0.00000000 0.00516089 0.01112885 0.00000000
|
||
63 0.00000151 -0.00008690 0.00000000 0.00000000 0.09672879
|
||
64 0.00000000 0.00000000 -0.01112885 0.00516089 0.00000000
|
||
65 0.00010034 0.00000174 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.01200045 0.00556508 0.00000000
|
||
67 0.00000000 0.00000000 0.01154009 0.02488487 0.00000000
|
||
68 -0.00000151 0.00008690 0.00000000 0.00000000 0.09672879
|
||
69 0.00000000 0.00000000 0.00556508 0.01200045 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.23546188
|
||
61 62 63 64 65
|
||
1 10.48171555 10.20652462 -0.00000000 -0.00000000 0.00000000
|
||
2 -2.39795354 -2.23990709 0.00000000 0.00000000 0.00000000
|
||
3 -6.85761308 -6.83360057 0.00000000 0.00000000 0.00000000
|
||
4 -2.80897948 -2.66755410 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.72568984 0.58823923 -0.89005817
|
||
6 0.00000000 0.00000000 0.58823923 0.72568984 0.43821743
|
||
7 0.13514356 -0.23915174 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 4.89065780 -3.96433380 5.83001894
|
||
9 0.00000000 -0.00000000 -3.96433380 -4.89065780 -2.87039208
|
||
10 -0.85482823 1.44045629 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.35224438 0.28552689 -0.44426260
|
||
12 0.00000000 0.00000000 0.28552689 0.35224438 0.21873134
|
||
13 0.07044938 -0.13720471 0.00000000 0.00000000 0.00000000
|
||
14 -0.39753055 -0.44382563 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00819056 0.00663921 0.01054501
|
||
17 -0.39753055 -0.44382563 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00663921 0.00819056 -0.00519181
|
||
19 -0.43866608 -0.37153722 0.00000000 0.00000000 0.00000000
|
||
20 0.65527035 0.70674183 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00694385 -0.00562864 -0.00896108
|
||
23 0.65527035 0.70674183 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 -0.00562864 -0.00694385 0.00441196
|
||
25 0.68920298 0.64557024 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.75330245 2.23180816 -3.25671533
|
||
27 0.00000000 0.00000000 0.99809495 1.23131429 0.71707743
|
||
28 0.20605271 -0.34220127 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.23131429 0.99809495 -1.45644737
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.22904540 0.99625580 -1.45931389
|
||
32 0.00000000 0.00000000 2.23180816 2.75330245 1.60343388
|
||
33 0.20605271 -0.34220127 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.99625580 1.22904540 0.71848875
|
||
35 0.47653901 -0.79121513 0.00000000 0.00000000 0.00000000
|
||
36 10.48173764 -10.20650288 0.00000000 0.00000000 0.00000000
|
||
37 -2.39795837 2.23990210 0.00000000 0.00000000 0.00000000
|
||
38 -6.85762791 6.83358635 -0.00000000 -0.00000000 0.00000000
|
||
39 -2.80898521 2.66754827 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.72569254 0.58824142 0.89005525
|
||
41 0.00000000 0.00000000 0.58824142 0.72569254 -0.43821600
|
||
42 -0.13514347 -0.23915223 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 4.89067545 -3.96434812 -5.82999924
|
||
44 0.00000000 -0.00000000 -3.96434812 -4.89067545 2.87038238
|
||
45 0.85482779 1.44045937 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.35224573 0.28552798 0.44426118
|
||
47 0.00000000 0.00000000 0.28552798 0.35224573 -0.21873064
|
||
48 -0.07044933 -0.13720495 0.00000000 0.00000000 0.00000000
|
||
49 -0.39753151 0.44382481 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00819052 -0.00663918 0.01054505
|
||
52 -0.39753151 0.44382481 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 -0.00663918 -0.00819052 -0.00519182
|
||
54 -0.43866692 0.37153632 0.00000000 0.00000000 0.00000000
|
||
55 0.65527188 -0.70674047 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00694382 0.00562861 -0.00896111
|
||
58 0.65527188 -0.70674047 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00562861 0.00694382 0.00441198
|
||
60 0.68920440 -0.64556882 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.75331231 2.23181615 3.25670423
|
||
62 0.00000000 0.00000000 0.99809853 1.23131870 -0.71707499
|
||
63 -0.20605262 -0.34220203 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.23131870 0.99809853 1.45644241
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.22904982 0.99625939 1.45930893
|
||
67 0.00000000 0.00000000 2.23181615 2.75331231 -1.60342841
|
||
68 -0.20605262 -0.34220203 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.99625939 1.22904982 -0.71848631
|
||
70 -0.47653877 -0.79121685 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 1.92341980 -1.11235322 54.01188485 54.54725395
|
||
2 0.00000000 -0.37010188 0.22115910 -26.24255728 -26.34463360
|
||
3 0.00000000 -1.36421438 0.70213482 -31.69956056 -32.36475832
|
||
4 0.00000000 -0.39701065 0.29633183 -15.26216521 -15.21161736
|
||
5 0.43821743 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.89005817 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.10813682 0.98693793 0.00261337 0.01248668
|
||
8 -2.87039208 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -5.83001894 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -6.84528564 -6.44439639 0.00064201 -0.05791227
|
||
11 0.21873134 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.44426260 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.61884794 0.45664415 0.02222110 -0.00060091
|
||
14 0.00000000 -0.06763793 0.04754655 3.51765955 3.51105896
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00519181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 -0.06763793 0.04754655 3.51765955 3.51105896
|
||
18 -0.01054501 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 -0.15568135 0.09808164 3.48283221 3.54674247
|
||
20 0.00000000 0.10702121 -0.05008991 3.21633910 3.36014643
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00441196 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.10702121 -0.05008991 3.21633910 3.36014643
|
||
24 0.00896108 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.18734956 -0.09720173 3.27228158 3.30425472
|
||
26 1.60343388 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.45644737 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 1.67383755 1.62053869 -0.01353977 0.02499738
|
||
29 0.71707743 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.71848875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.25671533 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 1.67383755 1.62053869 -0.01353977 0.02499738
|
||
34 1.45931389 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 3.76763355 3.60328329 -0.00465444 0.02858744
|
||
36 0.00000000 -1.92339468 -1.11238778 54.01189951 -54.54723944
|
||
37 0.00000000 0.37009679 0.22116567 -26.24256436 26.34462654
|
||
38 0.00000000 1.36419845 0.70215941 -31.69956926 32.36474980
|
||
39 0.00000000 0.39700395 0.29633885 -15.26216930 15.21161326
|
||
40 -0.43821600 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.89005525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.10815558 -0.98691678 -0.00261338 0.01248667
|
||
43 2.87038238 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 5.82999924 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.84540812 6.44426571 -0.00064201 -0.05791226
|
||
46 -0.21873064 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.44426118 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.61885662 -0.45663234 -0.02222110 -0.00060092
|
||
49 0.00000000 0.06763687 0.04754777 3.51766049 -3.51105802
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00519182 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.06763687 0.04754777 3.51766049 -3.51105802
|
||
53 -0.01054505 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.15567931 0.09808453 3.48283317 -3.54674153
|
||
55 0.00000000 -0.10702001 -0.05009181 3.21634000 -3.36014557
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00441198 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.10702001 -0.05009181 3.21634000 -3.36014557
|
||
59 0.00896111 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.18734746 -0.09720516 3.27228247 -3.30425384
|
||
61 -1.60342841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.45644241 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.67386835 -1.62050674 0.01353976 0.02499738
|
||
64 -0.71707499 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.71848631 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.25670423 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.67386835 -1.62050674 0.01353976 0.02499738
|
||
69 -1.45930893 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.76770204 -3.60321136 0.00465444 0.02858744
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51747756
|
||
2 -0.48295379
|
||
3 0.24170402
|
||
4 0.25973504
|
||
5 0.39377311
|
||
6 0.45184628
|
||
7 0.45184628
|
||
8 0.50547101
|
||
9 0.50547101
|
||
10 0.66351599
|
||
11 1.08120123
|
||
12 1.16488774
|
||
13 1.79443572
|
||
14 1.79443572
|
||
15 1.80868142
|
||
16 1.85444503
|
||
17 1.85444503
|
||
18 1.86979256
|
||
19 2.06190956
|
||
20 2.06190956
|
||
21 2.06638048
|
||
22 2.06780772
|
||
23 2.06780772
|
||
24 2.06914604
|
||
25 2.06914604
|
||
26 2.08416483
|
||
27 2.08416483
|
||
28 2.28385640
|
||
29 3.03938764
|
||
30 3.09889475
|
||
31 4.41072359
|
||
32 4.41072359
|
||
33 4.45784692
|
||
34 4.45784692
|
||
35 4.49972536
|
||
36 4.52866346
|
||
37 6.05570617
|
||
38 6.05570617
|
||
39 6.05571775
|
||
40 6.05571775
|
||
41 6.05581137
|
||
42 6.05581137
|
||
43 6.05581159
|
||
44 6.05581159
|
||
45 6.05582131
|
||
46 6.05582131
|
||
47 6.05598678
|
||
48 6.05598678
|
||
49 6.05924210
|
||
50 6.06484932
|
||
51 8.10509584
|
||
52 8.11632647
|
||
53 8.11632647
|
||
54 8.12160805
|
||
55 8.12160805
|
||
56 8.12239108
|
||
57 8.12239108
|
||
58 8.12912366
|
||
59 8.12912366
|
||
60 8.19313817
|
||
61 9.62759246
|
||
62 9.66617772
|
||
63 9.69247894
|
||
64 9.69247894
|
||
65 9.71337934
|
||
66 9.71337934
|
||
67 9.74377239
|
||
68 9.74759952
|
||
69 22.37934812
|
||
70 22.60033230
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02575277
|
||
2 0.07845488
|
||
3 0.35731539
|
||
4 0.36217868
|
||
5 0.46636015
|
||
6 0.51736358
|
||
7 0.51736358
|
||
8 0.57313592
|
||
9 0.57313592
|
||
10 0.73103752
|
||
11 1.17888263
|
||
12 1.25996561
|
||
13 1.86477626
|
||
14 1.86477626
|
||
15 1.87923228
|
||
16 1.92209989
|
||
17 1.92209989
|
||
18 1.92903380
|
||
19 2.10726726
|
||
20 2.10726726
|
||
21 2.11277258
|
||
22 2.11277258
|
||
23 2.11408011
|
||
24 2.11408011
|
||
25 2.11434470
|
||
26 2.12929934
|
||
27 2.12929934
|
||
28 2.33228324
|
||
29 3.11646034
|
||
30 3.17310808
|
||
31 4.45957866
|
||
32 4.45957866
|
||
33 4.50582016
|
||
34 4.50582016
|
||
35 4.54752833
|
||
36 4.57514582
|
||
37 6.08754907
|
||
38 6.08754907
|
||
39 6.08755526
|
||
40 6.08755526
|
||
41 6.08765688
|
||
42 6.08765688
|
||
43 6.08765706
|
||
44 6.08765706
|
||
45 6.08767965
|
||
46 6.08767965
|
||
47 6.08781107
|
||
48 6.08781107
|
||
49 6.09111087
|
||
50 6.09661519
|
||
51 8.14968929
|
||
52 8.16076769
|
||
53 8.16076769
|
||
54 8.16598374
|
||
55 8.16598374
|
||
56 8.16675610
|
||
57 8.16675610
|
||
58 8.17342427
|
||
59 8.17342427
|
||
60 8.23703800
|
||
61 9.68972424
|
||
62 9.72755550
|
||
63 9.73586300
|
||
64 9.73586300
|
||
65 9.75651992
|
||
66 9.75651992
|
||
67 9.78705824
|
||
68 9.79066758
|
||
69 22.39146202
|
||
70 22.61253765
|
||
|
||
Total CPU time for UHF = 1.461 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.726 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 | 0.743338 | 20.227249 |
|
||
| 2 | 0.751448 | 20.447941 |
|
||
| 3 | 0.798223 | 21.720745 |
|
||
| 4 | 0.805365 | 21.915098 |
|
||
| 5 | 0.901989 | 24.544377 |
|
||
| 6 | 0.946360 | 25.751762 |
|
||
| 7 | 0.954578 | 25.975384 |
|
||
| 8 | 0.954578 | 25.975384 |
|
||
| 9 | 0.977837 | 26.608308 |
|
||
| 10 | 0.977837 | 26.608308 |
|
||
| 11 | 1.049386 | 28.555255 |
|
||
| 12 | 1.049386 | 28.555255 |
|
||
| 13 | 1.061310 | 28.879726 |
|
||
| 14 | 1.061310 | 28.879726 |
|
||
| 15 | 1.186487 | 32.285965 |
|
||
| 16 | 1.212637 | 32.997541 |
|
||
| 17 | 1.593879 | 43.371655 |
|
||
| 18 | 1.616064 | 43.975352 |
|
||
| 19 | 1.708709 | 46.496339 |
|
||
| 20 | 1.730967 | 47.102019 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -14.081282 0.700769| 0.049411 -0.760634| 0.963779 0.982385| -14.033660 -0.046468|
|
||
| 2| -13.141842 2.134866| 0.010227 -0.830332| 0.964241 0.980538| -13.131981 1.320694|
|
||
| 3| 6.577101 9.723047| -0.169848 -0.956045| 0.993553 0.970666| 6.408348 8.795046|
|
||
| 4| 7.067750 9.855384| -0.135841 -0.969705| 0.994899 0.969990| 6.932603 8.914780|
|
||
| 5| 10.715112 12.690306| -0.304161 -0.638362| 0.989697 0.976734| 10.414084 12.066797|
|
||
| 6| 12.295363 14.078180| -0.285487 -0.559420| 0.990676 0.979565| 12.012539 13.530192|
|
||
| 7| 12.295363 14.078180| -0.285487 -0.559420| 0.990676 0.979565| 12.012539 13.530192|
|
||
| 8| 13.754567 15.595823| -0.318234 -0.616788| 0.989643 0.976154| 13.439629 14.993743|
|
||
| 9| 13.754567 15.595823| -0.318234 -0.616788| 0.989643 0.976154| 13.439629 14.993743|
|
||
| 10| 18.055190 19.892544| -0.427246 -0.799159| 0.985004 0.950034| 17.634351 19.133315|
|
||
| 11| 29.420984 32.079030| 0.249269 2.858241| 0.357081 0.092233| 29.509993 32.342655|
|
||
| 12| 31.698210 34.285411| -0.648109 -0.856983| 0.822834 0.449356| 31.164924 33.900320|
|
||
| 13| 48.829083 50.743147| -0.787127 -0.967020| 0.938384 0.923866| 48.090456 49.849750|
|
||
| 14| 48.829083 50.743147| -0.787127 -0.967020| 0.938384 0.923866| 48.090456 49.849750|
|
||
| 15| 49.216728 51.136515| -0.803660 -0.901082| 0.865653 0.860179| 48.521038 50.361423|
|
||
| 16| 50.462019 52.303002| -0.910163 -1.110608| 0.940138 0.925028| 49.606340 51.275658|
|
||
| 17| 50.462019 52.303002| -0.910163 -1.110608| 0.940138 0.925028| 49.606340 51.275658|
|
||
| 18| 50.879647 52.491683| -0.183203 0.120043| 0.446159 0.250255| 50.797909 52.521725|
|
||
| 19| 56.107417 57.341663| -0.597526 -0.645849| 0.776726 0.911567| 55.643303 56.752928|
|
||
| 20| 56.107417 57.341663| -0.597526 -0.645849| 0.776726 0.911567| 55.643303 56.752928|
|
||
| 21| 56.229077 57.491470| -0.577933 -0.670737| 0.835532 0.950295| 55.746195 56.854072|
|
||
| 22| 56.267914 57.491470| -0.570434 -0.670737| 0.955102 0.950295| 55.723091 56.854072|
|
||
| 23| 56.267914 57.527050| -0.570434 -0.664894| 0.955102 0.949641| 55.723091 56.895639|
|
||
| 24| 56.304332 57.527050| -0.565117 -0.664894| 0.954519 0.949641| 55.764917 56.895639|
|
||
| 25| 56.304332 57.534250| -0.565117 -0.775116| 0.954519 0.590517| 55.764917 57.076531|
|
||
| 26| 56.713014 57.941186| -0.534937 -0.629331| 0.930013 0.907025| 56.215515 57.370368|
|
||
| 27| 56.713014 57.941186| -0.534937 -0.629331| 0.930013 0.907025| 56.215515 57.370368|
|
||
| 28| 62.146898 63.464659| -1.162517 -1.532603| 0.635623 0.547858| 61.407976 62.625010|
|
||
| 29| 82.705950 84.803205| 0.765556 0.222453| 0.352449 0.396121| 82.975770 84.891324|
|
||
| 30| 84.325221 86.344669| 0.311551 -0.155847| 0.596507 0.349470| 84.511063 86.290205|
|
||
| 31| 120.021902 121.351316| -0.665674 -0.712727| 0.717354 0.843616| 119.544379 120.750049|
|
||
| 32| 120.021902 121.351316| -0.665674 -0.712727| 0.717354 0.843616| 119.544379 120.750049|
|
||
| 33| 121.304193 122.609612| -0.742353 -0.808271| 0.779184 0.786588| 120.725764 121.973836|
|
||
| 34| 121.304193 122.609612| -0.742353 -0.808271| 0.779184 0.786588| 120.725764 121.973836|
|
||
| 35| 122.443764 123.744549| -0.541630 -0.626104| 0.887623 0.809000| 121.963001 123.238030|
|
||
| 36| 123.231210 124.496059| -0.603616 -0.643835| 0.914602 0.893465| 122.679141 123.920815|
|
||
| 37| 164.784158 165.650648| -0.768753 -0.807346| 0.959797 0.957646| 164.046311 164.877496|
|
||
| 38| 164.784158 165.650648| -0.768753 -0.807346| 0.959797 0.957646| 164.046311 164.877496|
|
||
| 39| 164.784473 165.650816| -0.768927 -0.807505| 0.959797 0.957649| 164.046459 164.877510|
|
||
| 40| 164.784473 165.650816| -0.768927 -0.807505| 0.959797 0.957649| 164.046459 164.877510|
|
||
| 41| 164.787021 165.653581| -0.770048 -0.808795| 0.960022 0.957879| 164.047758 164.878853|
|
||
| 42| 164.787021 165.653581| -0.770048 -0.808795| 0.960022 0.957879| 164.047758 164.878853|
|
||
| 43| 164.787027 165.653586| -0.770045 -0.808792| 0.960022 0.957879| 164.047767 164.878862|
|
||
| 44| 164.787027 165.653586| -0.770045 -0.808792| 0.960022 0.957879| 164.047767 164.878862|
|
||
| 45| 164.787291 165.654201| -0.761508 -0.801588| 0.936262 0.951832| 164.074321 164.891224|
|
||
| 46| 164.787291 165.654201| -0.761508 -0.801588| 0.936262 0.951832| 164.074321 164.891224|
|
||
| 47| 164.791794 165.657777| -0.762640 -0.800885| 0.958595 0.955135| 164.060731 164.892824|
|
||
| 48| 164.791794 165.657777| -0.762640 -0.800885| 0.958595 0.955135| 164.060731 164.892824|
|
||
| 49| 164.880376 165.747569| -0.756187 -0.792417| 0.956249 0.954692| 164.157273 164.991055|
|
||
| 50| 165.032956 165.897349| -0.768397 -0.803257| 0.951516 0.952708| 164.301815 165.132079|
|
||
| 51| 220.550892 221.764341| -2.042329 -2.143149| 0.827514 0.853383| 218.860835 219.935415|
|
||
| 52| 220.856493 222.065800| -2.160763 -2.254118| 0.851312 0.852592| 219.017010 220.143958|
|
||
| 53| 220.856493 222.065800| -2.160763 -2.254118| 0.851312 0.852592| 219.017010 220.143958|
|
||
| 54| 221.000212 222.207736| -2.221877 -2.317183| 0.867146 0.860360| 219.073519 220.214125|
|
||
| 55| 221.000212 222.207736| -2.221877 -2.317183| 0.867146 0.860360| 219.073519 220.214125|
|
||
| 56| 221.021519 222.228753| -2.224674 -2.320097| 0.866783 0.859973| 219.093208 220.233533|
|
||
| 57| 221.021519 222.228753| -2.224674 -2.320097| 0.866783 0.859973| 219.093208 220.233533|
|
||
| 58| 221.204722 222.410203| -2.200141 -2.294921| 0.864414 0.856778| 219.302890 220.443964|
|
||
| 59| 221.204722 222.410203| -2.200141 -2.294921| 0.864414 0.856778| 219.302890 220.443964|
|
||
| 60| 222.946645 224.141221| -2.342192 -2.401895| 0.793202 0.648866| 221.088814 222.582713|
|
||
| 61| 261.980135 263.670827| -2.547672 -2.746610| 0.731241 0.814360| 260.117172 261.434097|
|
||
| 62| 263.030093 264.700268| -2.831178 -3.030244| 0.815494 0.696113| 260.721283 262.590874|
|
||
| 63| 263.745786 264.926326| -1.688530 -1.750116| 0.917983 0.912991| 262.195743 263.328485|
|
||
| 64| 263.745786 264.926326| -1.688530 -1.750116| 0.917983 0.912991| 262.195743 263.328485|
|
||
| 65| 264.314515 265.488430| -1.701956 -1.769142| 0.814744 0.841777| 262.927856 263.999207|
|
||
| 66| 264.314515 265.488430| -1.701956 -1.769142| 0.814744 0.841777| 262.927856 263.999207|
|
||
| 67| 265.141552 266.319420| -1.702994 -1.793424| 0.883037 0.882620| 263.637745 264.736507|
|
||
| 68| 265.245693 266.417635| -1.737616 -1.815790| 0.872370 0.877886| 263.729849 264.823579|
|
||
| 69| 608.973081 609.302717| -0.905244 -0.908668| 0.969971 0.969744| 608.095020 608.421541|
|
||
| 70| 614.986366 615.318491| -1.147122 -1.152667| 0.951480 0.951007| 613.894903 614.222296|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.046468 eV
|
||
UG0W0 HOMO-LUMO gap : -0.046468 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027219 au
|
||
RPA@UG0W0 correlation energy: -0.028420 au
|
||
GM@UG0W0 total energy : -1.053210 au
|
||
GM@UG0W0 correlation energy: -0.054411 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.020910 | 0.568991 |
|
||
| 2 | 0.024163 | 0.657509 |
|
||
| 3 | 0.332288 | 9.042022 |
|
||
| 4 | 0.336344 | 9.152391 |
|
||
| 5 | 0.457265 | 12.442824 |
|
||
| 6 | 0.459444 | 12.502113 |
|
||
| 7 | 0.581246 | 15.816506 |
|
||
| 8 | 0.591871 | 16.105621 |
|
||
| 9 | 0.591871 | 16.105621 |
|
||
| 10 | 0.598137 | 16.276134 |
|
||
| 11 | 0.598137 | 16.276134 |
|
||
| 12 | 0.603013 | 16.408824 |
|
||
| 13 | 0.658502 | 17.918753 |
|
||
| 14 | 0.659993 | 17.959336 |
|
||
| 15 | 0.842609 | 22.928559 |
|
||
| 16 | 0.842609 | 22.928559 |
|
||
| 17 | 0.850019 | 23.130195 |
|
||
| 18 | 0.850019 | 23.130195 |
|
||
| 19 | 0.913889 | 24.868176 |
|
||
| 20 | 0.940315 | 25.587282 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.568991 eV f = 0.0000 <S**2> = 0.0040
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.563973
|
||
1A -> 4B = -0.261686
|
||
2A -> 1B = -0.722743
|
||
2A -> 3B = -0.284700
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.657509 eV f = 0.0000 <S**2> = 1.9966
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.654166
|
||
1A -> 3B = 0.268809
|
||
2A -> 2B = -0.639282
|
||
2A -> 4B = 0.285229
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.042022 eV f = 0.0000 <S**2> = 0.2113
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.719018
|
||
1A -> 5B = -0.157266
|
||
2A -> 2B = 0.668791
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.152391 eV f = 0.0000 <S**2> = 0.2353
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.698201
|
||
1A -> 4B = -0.161182
|
||
2A -> 1B = 0.666352
|
||
2A -> 3B = -0.116962
|
||
2A -> 5B = -0.162460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.442824 eV f = 0.0000 <S**2> = 1.0012
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.220106
|
||
1A -> 3B = -0.595689
|
||
2A -> 2B = -0.339889
|
||
2A -> 4B = -0.676756
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.502113 eV f = 0.0000 <S**2> = 0.9699
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.396090
|
||
1A -> 4B = -0.549213
|
||
2A -> 1B = 0.173256
|
||
2A -> 3B = -0.697416
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.816506 eV f = 0.0000 <S**2> = 0.9216
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.167187
|
||
1A -> 4B = -0.149844
|
||
1A -> 10B = -0.319008
|
||
2A -> 3B = 0.156083
|
||
2A -> 5B = 0.903924
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.105621 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.417599
|
||
1A -> 9B = 0.400012
|
||
2A -> 7B = 0.807615
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.105621 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.400012
|
||
1A -> 9B = 0.417599
|
||
2A -> 6B = -0.807615
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.276134 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.292839
|
||
1A -> 7B = -0.669346
|
||
2A -> 8B = 0.189699
|
||
2A -> 9B = -0.651796
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.276134 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.669346
|
||
1A -> 7B = 0.292839
|
||
2A -> 8B = -0.651796
|
||
2A -> 9B = -0.189699
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.408824 eV f = 0.0000 <S**2> = 0.9167
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.209644
|
||
1A -> 5B = -0.875672
|
||
2A -> 2B = -0.154542
|
||
2A -> 4B = 0.150727
|
||
2A -> 10B = 0.367879
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.918753 eV f = 0.0000 <S**2> = 0.8923
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.718623
|
||
1A -> 5B = -0.246009
|
||
2A -> 4B = -0.642683
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.959336 eV f = 0.0000 <S**2> = 0.8884
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.750733
|
||
2A -> 3B = 0.618592
|
||
2A -> 5B = -0.207530
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.928559 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.605369
|
||
1A -> 7B = 0.312418
|
||
2A -> 8B = 0.714327
|
||
2A -> 9B = 0.159137
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.928559 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.312418
|
||
1A -> 7B = -0.605369
|
||
2A -> 8B = -0.159137
|
||
2A -> 9B = 0.714327
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.130195 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.408595
|
||
1A -> 9B = -0.703543
|
||
2A -> 7B = 0.572574
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.130195 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.703543
|
||
1A -> 9B = 0.408595
|
||
2A -> 6B = 0.572574
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.868176 eV f = 0.0000 <S**2> = 0.9945
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.372912
|
||
2A -> 10B = -0.920811
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 25.587282 eV f = 0.0000 <S**2> = 0.9946
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.940059
|
||
2A -> 5B = -0.318389
|
||
|
||
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 = -0.9987986431
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.501 seconds
|
||
|
||
Total CPU time for QuAcK = 18.867 seconds
|
||
|