2687 lines
196 KiB
Plaintext
2687 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.548801 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 3.0235618007
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------------------
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Nuclear repulsion energy = 0.3307357567
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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
|
||
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
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
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 = 1.163 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 | -0.9529324510 | -0.6828882991 | 1.000000 |
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||
| 2 | -0.9687145122 | -0.6622593686 | 0.024585 |
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||
| 3 | -0.9705598550 | -0.6544843475 | 0.008661 |
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||
| 4 | -0.9708067630 | -0.6516396638 | 0.003171 |
|
||
| 5 | -0.9708449101 | -0.6506017142 | 0.001214 |
|
||
| 6 | -0.9708516418 | -0.6502213875 | 0.000516 |
|
||
| 7 | -0.9708529573 | -0.6500812194 | 0.000229 |
|
||
| 8 | -0.9708532321 | -0.6500292591 | 0.000103 |
|
||
| 9 | -0.9708532917 | -0.6500098922 | 0.000047 |
|
||
| 10 | -0.9708533050 | -0.6500026379 | 0.000021 |
|
||
| 11 | -0.9708533080 | -0.6499999084 | 0.000010 |
|
||
| 12 | -0.9708533086 | -0.6499988773 | 0.000005 |
|
||
| 13 | -0.9708533088 | -0.6499984864 | 0.000002 |
|
||
| 14 | -0.9708533088 | -0.6499983378 | 0.000001 |
|
||
| 15 | -0.9708533088 | -0.6499982811 | 0.000000 |
|
||
| 16 | -0.9708533088 | -0.6499982594 | 0.000000 |
|
||
| 17 | -0.9708533088 | -0.6499982511 | 0.000000 |
|
||
| 18 | -0.9708533088 | -0.6499982480 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.5950334625 au
|
||
One-electron a energy: -1.5950334625 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0880574234 au
|
||
Kinetic a energy: 1.0880574234 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.6830908859 au
|
||
Potential a energy: -2.6830908859 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2934443970 au
|
||
Two-electron aa energy: 0.2934443970 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9434426449 au
|
||
Hartree aa energy: 0.9434426449 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6499982480 au
|
||
Exchange a energy: -0.6499982480 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3015890655 au
|
||
Nuclear repulsion: 0.3307357567 au
|
||
UHF energy: -0.9708533088 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -10.986412 eV
|
||
UHF LUMO a energy: 6.120695 eV
|
||
UHF HOMOa-LUMOa gap: 17.107107 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.063369 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 0.70428488 -0.76608137 0.09556962 -0.00445797 0.00000000
|
||
2 -0.00381372 -0.00071098 0.17402534 0.18693885 0.00000000
|
||
3 -0.02499815 -0.02328171 -1.78168735 -1.85193789 0.00000000
|
||
4 -0.07531426 -0.12597206 1.19166879 2.24769891 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45723599
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.08483913
|
||
7 -0.00412316 0.00068135 -0.05698177 0.09512577 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.64433887
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.30510346
|
||
10 0.02235865 0.00673462 0.20558245 -0.35129193 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.90729957
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.16834744
|
||
13 0.00118431 0.01233648 -0.10799736 0.14347040 0.00000000
|
||
14 0.00046461 -0.00055886 0.01684349 0.01453491 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091801
|
||
17 0.00046461 -0.00055886 0.01684349 0.01453491 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017033
|
||
19 0.00073586 -0.00025356 0.01551307 0.01698317 0.00000000
|
||
20 0.00050473 -0.00141328 0.18733463 0.19094200 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00615331
|
||
23 0.00050473 -0.00141328 0.18733463 0.19094200 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00114173
|
||
25 0.00390934 0.00045649 0.19990946 0.17565024 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.66636504
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.05529464
|
||
28 -0.00342665 -0.00045958 -0.03397614 0.06366761 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29800750
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29592702
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.12364257
|
||
33 -0.00342665 -0.00045958 -0.03397614 0.06366761 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.05490861
|
||
35 -0.00675056 -0.00048505 -0.08338791 0.13746666 0.00000000
|
||
36 0.70428439 0.76608159 0.09556936 0.00445791 0.00000000
|
||
37 -0.00381374 0.00071099 0.17402507 -0.18693914 0.00000000
|
||
38 -0.02499823 0.02328139 -1.78168463 1.85194074 0.00000000
|
||
39 -0.07531398 0.12597244 1.19166536 -2.24770076 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.45723601
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.08483914
|
||
42 0.00412316 0.00068141 0.05698190 0.09512570 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.64433896
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.30510347
|
||
45 -0.02235865 0.00673441 -0.20558293 -0.35129171 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.90729964
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16834745
|
||
48 -0.00118424 0.01233668 0.10799753 0.14347027 0.00000000
|
||
49 0.00046461 0.00055886 0.01684347 -0.01453494 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00091801
|
||
52 0.00046461 0.00055886 0.01684347 -0.01453494 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017033
|
||
54 0.00073586 0.00025357 0.01551304 -0.01698320 0.00000000
|
||
55 0.00050473 0.00141331 0.18733435 -0.19094231 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00615331
|
||
58 0.00050473 0.00141331 0.18733435 -0.19094231 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00114173
|
||
60 0.00390934 -0.00045647 0.19990920 -0.17565057 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.66636507
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05529464
|
||
63 0.00342665 -0.00045954 0.03397622 0.06366758 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29800752
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29592704
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.12364257
|
||
68 0.00342665 -0.00045954 0.03397622 0.06366758 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05490861
|
||
70 0.00675056 -0.00048497 0.08338809 0.13746657 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00037601 0.00000000 0.00000000 -0.54215525
|
||
2 0.00000000 -0.06637727 0.00000000 0.00000000 0.02987649
|
||
3 0.00000000 0.76156175 0.00000000 0.00000000 0.04870706
|
||
4 0.00000000 -0.34519001 0.00000000 0.00000000 -1.05022666
|
||
5 0.08483913 0.00000000 0.53520121 0.17471227 0.00000000
|
||
6 0.45723599 0.00000000 0.17471227 -0.53520121 0.00000000
|
||
7 0.00000000 -0.47015965 0.00000000 0.00000000 -0.72954996
|
||
8 -0.30510346 0.00000000 -1.93880601 -0.63290814 0.00000000
|
||
9 -1.64433887 0.00000000 -0.63290814 1.93880601 0.00000000
|
||
10 0.00000000 1.70168148 0.00000000 0.00000000 2.67322687
|
||
11 0.16834744 0.00000000 1.19974246 0.39164659 0.00000000
|
||
12 0.90729957 0.00000000 0.39164659 -1.19974246 0.00000000
|
||
13 0.00000000 -0.97170467 0.00000000 0.00000000 -2.25804082
|
||
14 0.00000000 -0.00300754 0.00000000 0.00000000 -0.01387812
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00017033 0.00000000 0.00015382 0.00005021 0.00000000
|
||
17 0.00000000 -0.00300754 0.00000000 0.00000000 -0.01387812
|
||
18 0.00091801 0.00000000 0.00005021 -0.00015382 0.00000000
|
||
19 0.00000000 -0.00503646 0.00000000 0.00000000 -0.00389697
|
||
20 0.00000000 -0.07182484 0.00000000 0.00000000 -0.03396334
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00114173 0.00000000 0.00047721 0.00015578 0.00000000
|
||
23 0.00000000 -0.07182484 0.00000000 0.00000000 -0.03396334
|
||
24 -0.00615331 0.00000000 0.00015578 -0.00047721 0.00000000
|
||
25 0.00000000 -0.04828554 0.00000000 0.00000000 -0.10441807
|
||
26 0.12364257 0.00000000 0.77404872 0.25268219 0.00000000
|
||
27 0.29800750 0.00000000 0.11300291 -0.34616511 0.00000000
|
||
28 0.00000000 -0.29932862 0.00000000 0.00000000 -0.46651029
|
||
29 0.05529464 0.00000000 0.34616511 0.11300291 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.05490861 0.00000000 0.34957136 0.11411485 0.00000000
|
||
32 0.66636504 0.00000000 0.25268219 -0.77404872 0.00000000
|
||
33 0.00000000 -0.29932862 0.00000000 0.00000000 -0.46651029
|
||
34 0.29592702 0.00000000 0.11411485 -0.34957136 0.00000000
|
||
35 0.00000000 -0.69088381 0.00000000 0.00000000 -1.03834880
|
||
36 0.00000000 0.00037589 0.00000000 0.00000000 0.54215497
|
||
37 0.00000000 -0.06637723 0.00000000 0.00000000 -0.02987665
|
||
38 0.00000000 0.76156157 0.00000000 0.00000000 -0.04870624
|
||
39 0.00000000 -0.34518992 0.00000000 0.00000000 1.05022656
|
||
40 0.08483914 0.00000000 -0.53520118 -0.17471226 0.00000000
|
||
41 0.45723601 0.00000000 -0.17471226 0.53520118 0.00000000
|
||
42 0.00000000 0.47015963 0.00000000 0.00000000 -0.72954998
|
||
43 -0.30510347 0.00000000 1.93880589 0.63290810 0.00000000
|
||
44 -1.64433896 0.00000000 0.63290810 -1.93880589 0.00000000
|
||
45 0.00000000 -1.70168137 0.00000000 0.00000000 2.67322692
|
||
46 0.16834745 0.00000000 -1.19974240 -0.39164658 0.00000000
|
||
47 0.90729964 0.00000000 -0.39164658 1.19974240 0.00000000
|
||
48 0.00000000 0.97170464 0.00000000 0.00000000 -2.25804082
|
||
49 0.00000000 -0.00300754 0.00000000 0.00000000 0.01387811
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00017033 0.00000000 0.00015382 0.00005021 0.00000000
|
||
52 0.00000000 -0.00300754 0.00000000 0.00000000 0.01387811
|
||
53 -0.00091801 0.00000000 0.00005021 -0.00015382 0.00000000
|
||
54 0.00000000 -0.00503646 0.00000000 0.00000000 0.00389697
|
||
55 0.00000000 -0.07182482 0.00000000 0.00000000 0.03396322
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00114173 0.00000000 0.00047721 0.00015578 0.00000000
|
||
58 0.00000000 -0.07182482 0.00000000 0.00000000 0.03396322
|
||
59 0.00615331 0.00000000 0.00015578 -0.00047721 0.00000000
|
||
60 0.00000000 -0.04828552 0.00000000 0.00000000 0.10441794
|
||
61 0.12364257 0.00000000 -0.77404868 -0.25268217 0.00000000
|
||
62 0.29800752 0.00000000 -0.11300290 0.34616509 0.00000000
|
||
63 0.00000000 0.29932860 0.00000000 0.00000000 -0.46651030
|
||
64 0.05529464 0.00000000 -0.34616509 -0.11300290 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.05490861 0.00000000 -0.34957134 -0.11411484 0.00000000
|
||
67 0.66636507 0.00000000 -0.25268217 0.77404868 0.00000000
|
||
68 0.00000000 0.29932860 0.00000000 0.00000000 -0.46651030
|
||
69 0.29592704 0.00000000 -0.11411484 0.34957134 0.00000000
|
||
70 0.00000000 0.69088377 0.00000000 0.00000000 -1.03834882
|
||
11 12 13 14 15
|
||
1 2.02133689 1.88565650 -0.17799007 0.00000000 0.00000000
|
||
2 0.95497106 1.22212980 -0.06733402 0.00000000 0.00000000
|
||
3 -4.67106477 -5.84471351 0.27966043 0.00000000 0.00000000
|
||
4 0.37809856 0.68006997 0.00221620 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.37497768 0.07507212
|
||
6 0.00000000 0.00000000 0.00000000 0.07507212 1.37497768
|
||
7 -0.08902535 -0.19951718 -1.36599421 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.19663939 -0.28373022
|
||
9 0.00000000 0.00000000 0.00000000 -0.28373022 -5.19663939
|
||
10 0.35346199 0.76935203 5.25018121 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.98014909 0.05351495
|
||
12 0.00000000 0.00000000 0.00000000 0.05351495 0.98014909
|
||
13 -0.00640778 -1.08789764 -1.11731374 0.00000000 0.00000000
|
||
14 0.04400526 0.03245713 0.01331931 0.00000000 0.00000000
|
||
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 -0.52519957 -0.51575247 0.03358843 -0.15218128 0.00000000
|
||
2 0.00289935 -0.04657718 0.25305197 0.28227929 0.00000000
|
||
3 0.42950889 0.74746636 -2.04358712 -2.14008548 0.00000000
|
||
4 -0.38383192 -1.31390559 1.15096338 1.93752424 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49701980
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12365101
|
||
7 0.00054151 -0.04209620 -0.06407704 0.12383636 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.80608695
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.44932711
|
||
10 -0.00828998 0.16072114 0.23357495 -0.45031968 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.93087678
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.23158806
|
||
13 -0.01152110 -0.06948078 -0.11238852 0.21578379 0.00000000
|
||
14 -0.00509945 -0.00737867 0.01813146 0.01504641 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00098721
|
||
17 -0.00509945 -0.00737867 0.01813146 0.01504641 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00024560
|
||
19 -0.00495008 -0.00807623 0.01650622 0.01777441 0.00000000
|
||
20 -0.03975103 -0.07846167 0.22028689 0.22565063 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00779437
|
||
23 -0.03975103 -0.07846167 0.22028689 0.22565063 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00193912
|
||
25 -0.04425849 -0.07142196 0.23735060 0.20890289 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.72649278
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.08082957
|
||
28 0.00047145 -0.02876491 -0.03819592 0.08185900 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.32489745
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32234850
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.18074041
|
||
33 0.00047145 -0.02876491 -0.03819592 0.08185900 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.08019543
|
||
35 0.00176851 -0.06201127 -0.09341057 0.17696120 0.00000000
|
||
36 -0.52519969 0.51575257 0.03358843 0.15218139 0.00000000
|
||
37 0.00289935 0.04657715 0.25305202 -0.28227913 0.00000000
|
||
38 0.42950875 -0.74746600 -2.04358779 2.14008455 0.00000000
|
||
39 -0.38383166 1.31390529 1.15096431 -1.93752392 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.49701970
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.12365098
|
||
42 -0.00054152 -0.04209628 0.06407700 0.12383639 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.80608657
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.44932702
|
||
45 0.00828999 0.16072143 -0.23357477 -0.45031980 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.93087661
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.23158802
|
||
48 0.01152113 -0.06948091 0.11238849 0.21578379 0.00000000
|
||
49 -0.00509945 0.00737866 0.01813147 -0.01504641 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098720
|
||
52 -0.00509945 0.00737866 0.01813147 -0.01504641 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00024560
|
||
54 -0.00495008 0.00807623 0.01650622 -0.01777440 0.00000000
|
||
55 -0.03975102 0.07846163 0.22028696 -0.22565053 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00779436
|
||
58 -0.03975102 0.07846163 0.22028696 -0.22565053 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00193912
|
||
60 -0.04425848 0.07142191 0.23735066 -0.20890279 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.72649264
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.08082955
|
||
63 -0.00047145 -0.02876496 0.03819589 0.08185902 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.32489739
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.32234843
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.18074038
|
||
68 -0.00047145 -0.02876496 0.03819589 0.08185902 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.08019541
|
||
70 -0.00176851 -0.06201139 0.09341051 0.17696124 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.04825948 0.00000000 0.00000000 -0.38693945
|
||
2 0.00000000 -0.10298553 0.00000000 0.00000000 0.17340189
|
||
3 0.00000000 0.92328776 0.00000000 0.00000000 -0.65523097
|
||
4 0.00000000 -0.34513444 0.00000000 0.00000000 -0.87406211
|
||
5 0.12365101 0.00000000 0.60108136 0.11853123 0.00000000
|
||
6 -0.49701980 0.00000000 0.11853123 -0.60108136 0.00000000
|
||
7 0.00000000 -0.53801778 0.00000000 0.00000000 -0.78226795
|
||
8 -0.44932711 0.00000000 -2.19718563 -0.43327766 0.00000000
|
||
9 1.80608695 0.00000000 -0.43327766 2.19718563 0.00000000
|
||
10 0.00000000 1.97450039 0.00000000 0.00000000 2.88752981
|
||
11 0.23158806 0.00000000 1.28505826 0.25340919 0.00000000
|
||
12 -0.93087678 0.00000000 0.25340919 -1.28505826 0.00000000
|
||
13 0.00000000 -1.03451920 0.00000000 0.00000000 -2.40886046
|
||
14 0.00000000 -0.00378756 0.00000000 0.00000000 -0.01111782
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00024560 0.00000000 -0.00003475 -0.00000685 0.00000000
|
||
17 0.00000000 -0.00378756 0.00000000 0.00000000 -0.01111782
|
||
18 -0.00098721 0.00000000 -0.00000685 0.00003475 0.00000000
|
||
19 0.00000000 -0.00584769 0.00000000 0.00000000 0.00129386
|
||
20 0.00000000 -0.09236174 0.00000000 0.00000000 0.05211905
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00193912 0.00000000 0.00403905 0.00079649 0.00000000
|
||
23 0.00000000 -0.09236174 0.00000000 0.00000000 0.05211905
|
||
24 0.00779437 0.00000000 0.00079649 -0.00403905 0.00000000
|
||
25 0.00000000 -0.06676776 0.00000000 0.00000000 -0.04458917
|
||
26 0.18074041 0.00000000 0.87141933 0.17184098 0.00000000
|
||
27 -0.32489745 0.00000000 0.07684962 -0.38971057 0.00000000
|
||
28 0.00000000 -0.34415636 0.00000000 0.00000000 -0.50015587
|
||
29 0.08082957 0.00000000 0.38971057 0.07684962 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08019543 0.00000000 0.39357151 0.07761099 0.00000000
|
||
32 -0.72649278 0.00000000 0.17184098 -0.87141933 0.00000000
|
||
33 0.00000000 -0.34415636 0.00000000 0.00000000 -0.50015587
|
||
34 -0.32234850 0.00000000 0.07761099 -0.39357151 0.00000000
|
||
35 0.00000000 -0.79363389 0.00000000 0.00000000 -1.11569958
|
||
36 0.00000000 -0.04825933 0.00000000 0.00000000 0.38693947
|
||
37 0.00000000 -0.10298555 0.00000000 0.00000000 -0.17340184
|
||
38 0.00000000 0.92328784 0.00000000 0.00000000 0.65523066
|
||
39 0.00000000 -0.34513428 0.00000000 0.00000000 0.87406221
|
||
40 0.12365098 0.00000000 -0.60108139 -0.11853124 0.00000000
|
||
41 -0.49701970 0.00000000 -0.11853124 0.60108139 0.00000000
|
||
42 0.00000000 0.53801764 0.00000000 0.00000000 -0.78226800
|
||
43 -0.44932702 0.00000000 2.19718572 0.43327768 0.00000000
|
||
44 1.80608657 0.00000000 0.43327768 -2.19718572 0.00000000
|
||
45 0.00000000 -1.97449983 0.00000000 0.00000000 2.88752996
|
||
46 0.23158802 0.00000000 -1.28505834 -0.25340921 0.00000000
|
||
47 -0.93087661 0.00000000 -0.25340921 1.28505834 0.00000000
|
||
48 0.00000000 1.03451880 0.00000000 0.00000000 -2.40886058
|
||
49 0.00000000 -0.00378756 0.00000000 0.00000000 0.01111782
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00024560 0.00000000 -0.00003475 -0.00000685 0.00000000
|
||
52 0.00000000 -0.00378756 0.00000000 0.00000000 0.01111782
|
||
53 0.00098720 0.00000000 -0.00000685 0.00003475 0.00000000
|
||
54 0.00000000 -0.00584769 0.00000000 0.00000000 -0.00129386
|
||
55 0.00000000 -0.09236174 0.00000000 0.00000000 -0.05211903
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00193912 0.00000000 0.00403907 0.00079649 0.00000000
|
||
58 0.00000000 -0.09236174 0.00000000 0.00000000 -0.05211903
|
||
59 -0.00779436 0.00000000 0.00079649 -0.00403907 0.00000000
|
||
60 0.00000000 -0.06676777 0.00000000 0.00000000 0.04458921
|
||
61 0.18074038 0.00000000 -0.87141937 -0.17184099 0.00000000
|
||
62 -0.32489739 0.00000000 -0.07684963 0.38971059 0.00000000
|
||
63 0.00000000 0.34415626 0.00000000 0.00000000 -0.50015590
|
||
64 0.08082955 0.00000000 -0.38971059 -0.07684963 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.08019541 0.00000000 -0.39357153 -0.07761099 0.00000000
|
||
67 -0.72649264 0.00000000 -0.17184099 0.87141937 0.00000000
|
||
68 0.00000000 0.34415626 0.00000000 0.00000000 -0.50015590
|
||
69 -0.32234843 0.00000000 -0.07761099 0.39357153 0.00000000
|
||
70 0.00000000 0.79363367 0.00000000 0.00000000 -1.11569965
|
||
11 12 13 14 15
|
||
1 2.06935513 -2.00233873 0.28003018 0.00000000 0.00000000
|
||
2 0.93428714 -1.20298352 0.10723080 0.00000000 0.00000000
|
||
3 -4.60124993 5.77421935 -0.48428998 0.00000000 0.00000000
|
||
4 0.29988510 -0.65389424 0.00062755 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.33693502 -0.18455134
|
||
6 0.00000000 0.00000000 0.00000000 -0.18455134 -1.33693502
|
||
7 -0.15450000 0.12489932 1.37208872 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.02728111 0.69396899
|
||
9 0.00000000 0.00000000 0.00000000 0.69396899 5.02728111
|
||
10 0.60397011 -0.49503619 -5.24990381 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.92591555 -0.12781395
|
||
12 0.00000000 0.00000000 0.00000000 -0.12781395 -0.92591555
|
||
13 -0.07507145 0.87709747 1.07570045 0.00000000 0.00000000
|
||
14 0.04666089 -0.03510623 -0.01063323 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.05200336 -0.00717858
|
||
17 0.04666089 -0.03510623 -0.01063323 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00717858 -0.05200336
|
||
19 0.04011296 -0.05085667 0.00943241 0.00000000 0.00000000
|
||
20 0.69020431 -0.81868869 0.10689014 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.38889413 0.05368319
|
||
23 0.69020431 -0.81868869 0.10689014 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.05368319 0.38889413
|
||
25 0.79526806 -0.68859386 -0.15084495 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.98015829 -0.27334228
|
||
27 0.00000000 0.00000000 0.00000000 -0.12224238 -0.88555371
|
||
28 -0.09401132 0.07184750 0.88771500 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.88555371 -0.12224238
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.86817889 -0.11984395
|
||
32 0.00000000 0.00000000 0.00000000 -0.27334228 -1.98015829
|
||
33 -0.09401132 0.07184750 0.88771500 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.11984395 -0.86817889
|
||
35 -0.22448821 0.18171124 2.05176927 0.00000000 0.00000000
|
||
36 2.06935707 2.00233669 0.28003024 0.00000000 0.00000000
|
||
37 0.93428834 1.20298259 0.10723081 0.00000000 0.00000000
|
||
38 -4.60125567 -5.77421480 -0.48429000 0.00000000 0.00000000
|
||
39 0.29988577 0.65389396 0.00062754 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.33693538 -0.18455139
|
||
41 0.00000000 0.00000000 0.00000000 -0.18455139 -1.33693538
|
||
42 0.15450017 0.12489918 -1.37208872 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.02728254 0.69396919
|
||
44 0.00000000 0.00000000 0.00000000 0.69396919 5.02728254
|
||
45 -0.60397081 -0.49503565 5.24990386 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.92591589 -0.12781400
|
||
47 0.00000000 0.00000000 0.00000000 -0.12781400 -0.92591589
|
||
48 0.07507241 0.87709741 -1.07570052 0.00000000 0.00000000
|
||
49 0.04666092 0.03510619 -0.01063323 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.05200336 0.00717858
|
||
52 0.04666092 0.03510619 -0.01063323 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00717858 0.05200336
|
||
54 0.04011301 0.05085663 0.00943241 0.00000000 0.00000000
|
||
55 0.69020508 0.81868798 0.10689014 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.38889417 -0.05368319
|
||
58 0.69020508 0.81868798 0.10689014 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.05368319 -0.38889417
|
||
60 0.79526870 0.68859303 -0.15084499 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 1.98015883 -0.27334235
|
||
62 0.00000000 0.00000000 0.00000000 -0.12224242 -0.88555395
|
||
63 0.09401142 0.07184742 -0.88771500 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.88555395 -0.12224242
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.86817914 -0.11984399
|
||
67 0.00000000 0.00000000 0.00000000 -0.27334235 -1.98015883
|
||
68 0.09401142 0.07184742 -0.88771500 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.11984399 -0.86817914
|
||
70 0.22448846 0.18171104 -2.05176927 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -1.57118805 -0.52187313 -0.88910713 0.02288872 0.00000000
|
||
6 -0.52187313 1.57118805 0.02288873 0.88910713 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 5.95916016 1.97934648 3.36403380 -0.08660199 0.00000000
|
||
9 1.97934648 -5.95916016 -0.08660199 -3.36403380 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -1.25214939 -0.41590382 -0.50530484 0.01300831 0.00000000
|
||
12 -0.41590382 1.25214939 0.01300831 0.50530484 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.09307061
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017529
|
||
16 -0.00257403 -0.00085497 0.07824458 -0.00201429 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.09307061
|
||
18 -0.00085497 0.00257403 -0.00201429 -0.07824458 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.64546047
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00121566
|
||
22 0.00243129 0.00080756 -0.56143663 0.01445334 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.64546047
|
||
24 0.00080756 -0.00243129 0.01445334 0.56143663 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -2.30598455 -0.76593719 -1.31628624 0.03388581 0.00000000
|
||
27 -0.34253753 1.03126764 0.01515419 0.58866110 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00974483
|
||
29 -1.03126764 -0.34253753 -0.58866110 0.01515419 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00001835
|
||
31 -1.04341011 -0.34657067 -0.59119233 0.01521936 0.00000000
|
||
32 -0.76593719 2.30598455 0.03388581 1.31628624 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00974483
|
||
34 -0.34657067 1.04341011 0.01521936 0.59119233 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 1.57118799 0.52187311 -0.88910645 0.02288871 0.00000000
|
||
41 0.52187311 -1.57118799 0.02288871 0.88910645 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 -5.95915999 -1.97934643 3.36403128 -0.08660192 0.00000000
|
||
44 -1.97934643 5.95915999 -0.08660192 -3.36403128 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 1.25214935 0.41590381 -0.50530430 0.01300830 0.00000000
|
||
47 0.41590381 -1.25214935 0.01300830 0.50530430 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.09307061
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017529
|
||
51 -0.00257399 -0.00085496 -0.07824458 0.00201429 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.09307061
|
||
53 -0.00085496 0.00257399 0.00201429 0.07824458 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.64546054
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00121566
|
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54 0.00000000 0.00000000 0.00000000 -0.88242759 0.68031994
|
||
55 0.38592453 0.00000000 0.00000000 -0.38619798 0.85450213
|
||
56 -0.00210637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.57939532 0.24121008 0.00000000 0.00000000
|
||
58 -0.38592453 0.00000000 0.00000000 -0.38619798 0.85450213
|
||
59 0.00000000 -0.24121008 0.57939532 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.32956933 -0.94860594
|
||
61 0.00000000 0.12773278 0.05317688 0.00000000 0.00000000
|
||
62 0.00000000 -0.02378142 0.05712384 0.00000000 0.00000000
|
||
63 -0.03789318 0.00000000 0.00000000 -0.33881562 -1.13350250
|
||
64 0.00000000 0.05712384 0.02378142 0.00000000 0.00000000
|
||
65 0.00020682 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.21530140 -0.08963288 0.00000000 0.00000000
|
||
67 0.00000000 -0.05317688 0.12773278 0.00000000 0.00000000
|
||
68 0.03789318 0.00000000 0.00000000 -0.33881562 -1.13350250
|
||
69 0.00000000 0.08963288 -0.21530140 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.91564424 -1.41790898
|
||
61 62 63 64 65
|
||
1 8.56540363 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -1.84013028 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -5.71694133 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -2.28222865 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.92143815 -0.00134336 -1.05098629 0.22684158
|
||
6 0.00000000 0.00134336 0.92143815 -0.22684158 -1.05098629
|
||
7 0.55978325 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -6.25541580 0.00911972 6.62689771 -1.43032882
|
||
9 0.00000000 -0.00911972 -6.25541580 1.43032882 6.62689771
|
||
10 -3.57067467 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.43654969 -0.00063644 -0.54318365 0.11723906
|
||
12 0.00000000 0.00063644 0.43654969 -0.11723906 -0.54318365
|
||
13 0.26852932 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.40505476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.01806725 -0.00002634 0.00557874 -0.00120410
|
||
17 -0.40505476 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00002634 0.01806725 0.00120410 0.00557874
|
||
19 -0.28119342 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.60099893 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00099347 -0.00000145 0.01176480 -0.00253928
|
||
23 0.60099893 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000145 0.00099347 0.00253928 0.01176480
|
||
25 0.51767836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 3.51303286 -0.00512162 -3.69539637 0.79760276
|
||
27 0.00000000 0.00229046 1.57107605 -0.35669880 -1.65263150
|
||
28 0.93721881 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 1.57107605 -0.00229046 -1.65263150 0.35669880
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 1.60327268 -0.00233740 -1.59695875 0.34468257
|
||
32 0.00000000 0.00512162 3.51303286 -0.79760276 -3.69539637
|
||
33 0.93721881 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00233740 1.60327268 -0.34468257 -1.59695875
|
||
35 1.95533057 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 8.56540523 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.84013072 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -5.71694199 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -2.28222906 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.92144472 -0.00134337 1.05098085 -0.22684041
|
||
41 0.00000000 0.00134337 0.92144472 0.22684041 1.05098085
|
||
42 -0.55978280 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -6.25545709 0.00911978 -6.62686070 1.43032083
|
||
44 0.00000000 -0.00911978 -6.25545709 -1.43032083 -6.62686070
|
||
45 3.57067343 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.43655307 -0.00063645 0.54318107 -0.11723850
|
||
47 0.00000000 0.00063645 0.43655307 0.11723850 0.54318107
|
||
48 -0.26852965 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.40505471 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.01806723 0.00002634 0.00557883 -0.00120412
|
||
52 -0.40505471 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00002634 -0.01806723 0.00120412 0.00557883
|
||
54 -0.28119385 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.60099884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00099339 0.00000145 0.01176481 -0.00253928
|
||
58 0.60099884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00000145 -0.00099339 0.00253928 0.01176481
|
||
60 0.51767909 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 3.51305588 -0.00512165 3.69537558 -0.79759828
|
||
62 0.00000000 0.00229047 1.57108635 0.35669679 1.65262220
|
||
63 -0.93721843 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 1.57108635 -0.00229047 1.65262220 -0.35669679
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 1.60328262 -0.00233741 1.59694927 -0.34468052
|
||
67 0.00000000 0.00512165 3.51305588 0.79759828 3.69537558
|
||
68 -0.93721843 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00233741 1.60328262 0.34468052 1.59694927
|
||
70 -1.95533032 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -2.88562324 5.36031083 7.98213659 -54.80918621 -55.84376936
|
||
2 0.48255629 -1.15764413 -1.82017094 26.52869755 26.91315339
|
||
3 1.97576322 -3.36295046 -4.84719201 32.13975543 33.37708743
|
||
4 0.94094824 -1.46609169 -2.00354253 15.51586771 15.49103803
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.72840341 -0.96556087 -0.65228345 0.10637181 0.56648498
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -8.76528436 5.82533281 1.03614826 -0.39878614 -1.98367714
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.73614481 -0.42067388 0.49856964 -0.00940245 0.22503026
|
||
14 0.19202026 -0.15113999 -0.19788899 -3.54805931 -3.58613134
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.19202026 -0.15113999 -0.19788899 -3.54805931 -3.58613134
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.25184438 -0.46655887 -0.82171866 -3.48440668 -3.54719726
|
||
20 -0.14905642 0.26882102 0.26551449 -3.30429916 -3.40527303
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.14905642 0.26882102 0.26551449 -3.30429916 -3.40527303
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.60616473 0.37040381 1.48107950 -3.24769326 -3.77412672
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 2.14425158 -1.48533901 -0.36236279 0.10547476 0.45321586
|
||
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 2.14425158 -1.48533901 -0.36236279 0.10547476 0.45321586
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 4.36676426 -3.23403360 0.18543625 0.23558388 0.74350361
|
||
36 2.88563413 5.36030785 -7.98213157 -54.80919457 55.84376115
|
||
37 -0.48255867 -1.15764385 1.82016986 26.52870158 -26.91314942
|
||
38 -1.97577007 -3.36294813 4.84718877 32.13976042 -33.37708262
|
||
39 -0.94095121 -1.46609050 2.00354117 15.51587002 -15.49103571
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.72840542 0.96555773 -0.65228323 -0.10637189 0.56648496
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.76529634 -5.82531578 1.03614709 0.39878641 -1.98367707
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.73614567 0.42067215 0.49856972 0.00940242 0.22503026
|
||
49 -0.19202054 -0.15113964 0.19788880 -3.54805985 3.58613081
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.19202054 -0.15113964 0.19788880 -3.54805985 3.58613081
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.25184536 -0.46655872 0.82171836 -3.48440721 3.54719674
|
||
55 0.14905696 0.26882078 -0.26551420 -3.30429967 3.40527253
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.14905696 0.26882078 -0.26551420 -3.30429967 3.40527253
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.60616552 0.37040325 -1.48107918 -3.24769383 3.77412623
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.14425464 1.48533490 -0.36236250 -0.10547482 0.45321584
|
||
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 2.14425464 1.48533490 -0.36236250 -0.10547482 0.45321584
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.36677090 3.23402477 0.18543690 -0.23558398 0.74350357
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.60440147
|
||
2 -0.40374319
|
||
3 0.22493138
|
||
4 0.26557177
|
||
5 0.39849734
|
||
6 0.39849734
|
||
7 0.52485507
|
||
8 0.60177062
|
||
9 0.60177062
|
||
10 0.89487115
|
||
11 1.12155117
|
||
12 1.17619736
|
||
13 1.59930868
|
||
14 1.72988715
|
||
15 1.72988715
|
||
16 1.89488788
|
||
17 1.89488788
|
||
18 1.90674312
|
||
19 1.90674312
|
||
20 1.96403379
|
||
21 1.96403379
|
||
22 2.16597183
|
||
23 2.16597183
|
||
24 2.19675484
|
||
25 2.43115979
|
||
26 2.61176980
|
||
27 2.61176980
|
||
28 3.02150041
|
||
29 3.07329898
|
||
30 3.49912124
|
||
31 4.37838508
|
||
32 4.37838508
|
||
33 4.50551243
|
||
34 4.50551243
|
||
35 4.60903448
|
||
36 4.77792813
|
||
37 5.73533469
|
||
38 5.73533469
|
||
39 5.82806865
|
||
40 5.91029683
|
||
41 5.91029683
|
||
42 6.03559149
|
||
43 6.03559149
|
||
44 6.06549977
|
||
45 6.06549977
|
||
46 6.20066443
|
||
47 6.20066443
|
||
48 6.68719652
|
||
49 6.68719652
|
||
50 7.60021453
|
||
51 8.07142683
|
||
52 8.07142683
|
||
53 8.11660492
|
||
54 8.11660492
|
||
55 8.18802898
|
||
56 8.18802898
|
||
57 8.54200923
|
||
58 8.54200923
|
||
59 8.60793548
|
||
60 9.22788629
|
||
61 9.59631868
|
||
62 9.70377417
|
||
63 9.70377417
|
||
64 9.72971774
|
||
65 9.72971774
|
||
66 9.86340304
|
||
67 9.93075256
|
||
68 10.06578809
|
||
69 22.65724593
|
||
70 23.36916816
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.00232876
|
||
2 0.12563283
|
||
3 0.30945382
|
||
4 0.40436015
|
||
5 0.47048363
|
||
6 0.47048363
|
||
7 0.62215105
|
||
8 0.66777276
|
||
9 0.66777276
|
||
10 0.95651505
|
||
11 1.21699945
|
||
12 1.26040948
|
||
13 1.68150260
|
||
14 1.79067230
|
||
15 1.79067230
|
||
16 1.96779704
|
||
17 1.96779704
|
||
18 1.96822054
|
||
19 1.96822054
|
||
20 2.01051103
|
||
21 2.01051103
|
||
22 2.21169640
|
||
23 2.21169640
|
||
24 2.27286058
|
||
25 2.48344921
|
||
26 2.65515135
|
||
27 2.65515135
|
||
28 3.10185123
|
||
29 3.13862732
|
||
30 3.55461627
|
||
31 4.43090372
|
||
32 4.43090372
|
||
33 4.55432213
|
||
34 4.55432213
|
||
35 4.66032125
|
||
36 4.82010339
|
||
37 5.77049569
|
||
38 5.77049569
|
||
39 5.86413143
|
||
40 5.94449744
|
||
41 5.94449744
|
||
42 6.06857590
|
||
43 6.06857590
|
||
44 6.09833996
|
||
45 6.09833996
|
||
46 6.23331702
|
||
47 6.23331702
|
||
48 6.72050895
|
||
49 6.72050895
|
||
50 7.63908238
|
||
51 8.11804075
|
||
52 8.11804075
|
||
53 8.16325103
|
||
54 8.16325103
|
||
55 8.23384314
|
||
56 8.23384314
|
||
57 8.58493770
|
||
58 8.58493770
|
||
59 8.65243133
|
||
60 9.27195186
|
||
61 9.65665614
|
||
62 9.74919648
|
||
63 9.74919648
|
||
64 9.77465664
|
||
65 9.77465664
|
||
66 9.90881798
|
||
67 9.97949194
|
||
68 10.11784996
|
||
69 22.67050467
|
||
70 23.38255596
|
||
|
||
Total CPU time for UHF = 1.386 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.796 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 | 0.642065 | 17.471473 |
|
||
| 2 | 0.695270 | 18.919253 |
|
||
| 3 | 0.824125 | 22.425581 |
|
||
| 4 | 0.824125 | 22.425581 |
|
||
| 5 | 0.856962 | 23.319127 |
|
||
| 6 | 0.889969 | 24.217295 |
|
||
| 7 | 0.979112 | 26.642981 |
|
||
| 8 | 1.008263 | 27.436245 |
|
||
| 9 | 1.008263 | 27.436245 |
|
||
| 10 | 1.084137 | 29.500882 |
|
||
| 11 | 1.084137 | 29.500882 |
|
||
| 12 | 1.166696 | 31.747416 |
|
||
| 13 | 1.231891 | 33.521459 |
|
||
| 14 | 1.231891 | 33.521459 |
|
||
| 15 | 1.338838 | 36.431629 |
|
||
| 16 | 1.517222 | 41.285715 |
|
||
| 17 | 1.564331 | 42.567619 |
|
||
| 18 | 1.607781 | 43.749953 |
|
||
| 19 | 1.774804 | 48.294885 |
|
||
| 20 | 1.814461 | 49.373988 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -16.446602 0.063369| 0.279076 -1.058058| 0.953051 0.975736| -16.180628 -0.969017|
|
||
| 2| -10.986412 3.418643| -0.019269 -0.658459| 0.965202 0.984410| -11.005010 2.770450|
|
||
| 3| 6.120695 8.420667| -0.160402 -0.871070| 0.994211 0.972921| 5.961222 7.573185|
|
||
| 4| 7.226576 11.003200| -0.144657 -1.291757| 0.994173 0.958357| 7.082761 9.765237|
|
||
| 5| 10.843665 12.802512| -0.396757 -0.704368| 0.987042 0.976061| 10.452049 12.115006|
|
||
| 6| 10.843665 12.802512| -0.396757 -0.704368| 0.987042 0.976061| 10.452049 12.115006|
|
||
| 7| 14.282034 16.929592| -0.475829 -0.853631| 0.985264 0.966605| 13.813217 16.104468|
|
||
| 8| 16.375013 18.171022| -0.378696 -0.721868| 0.987385 0.958022| 16.001094 17.479456|
|
||
| 9| 16.375013 18.171022| -0.378696 -0.721868| 0.987385 0.958022| 16.001094 17.479456|
|
||
| 10| 24.350684 26.028100| -0.550938 -0.694931| 0.929622 0.421927| 23.838520 25.734890|
|
||
| 11| 30.518962 33.116242| -0.885678 -1.138713| 0.687705 0.647146| 29.909877 32.379328|
|
||
| 12| 32.005961 34.297489| -0.968601 -3.316787| 0.592312 0.163017| 31.432247 33.756797|
|
||
| 13| 43.519406 45.756016| -0.482297 -0.926270| 0.667293 0.313989| 43.197573 45.465178|
|
||
| 14| 47.072627 48.726675| -2.095083 -1.279850| 0.120743 0.280487| 46.819660 48.367694|
|
||
| 15| 47.072627 48.726675| -2.095083 -1.279850| 0.120743 0.280487| 46.819660 48.367694|
|
||
| 16| 51.562526 53.546485| -1.318126 -1.571961| 0.739824 0.703158| 50.587344 52.441148|
|
||
| 17| 51.562526 53.546485| -1.318126 -1.571961| 0.739824 0.703158| 50.587344 52.441148|
|
||
| 18| 51.885123 53.558009| -0.436423 -0.567228| 0.898914 0.888404| 51.492816 53.054081|
|
||
| 19| 51.885123 53.558009| -0.436423 -0.567228| 0.898914 0.888404| 51.492816 53.054081|
|
||
| 20| 53.444082 54.708792| -0.373792 -0.442757| 0.901905 0.883400| 53.106957 54.317661|
|
||
| 21| 53.444082 54.708792| -0.373792 -0.442757| 0.901905 0.883400| 53.106957 54.317661|
|
||
| 22| 58.939095 60.183324| -0.704106 -0.837612| 0.943988 0.931519| 58.274428 59.403073|
|
||
| 23| 58.939095 60.183324| -0.704106 -0.837612| 0.943988 0.931519| 58.274428 59.403073|
|
||
| 24| 59.776744 61.847687| -1.336701 -1.705468| 0.685295 0.528361| 58.860709 60.946583|
|
||
| 25| 66.155228 67.578095| -1.294222 -1.019797| 0.445074 0.431170| 65.579202 67.138389|
|
||
| 26| 71.069876 72.250348| -1.845984 -2.106965| 0.326399 0.213405| 70.467350 71.800711|
|
||
| 27| 71.069876 72.250348| -1.845984 -2.106965| 0.326399 0.213405| 70.467350 71.800711|
|
||
| 28| 82.219214 84.405671| 1.689842 1.467473| 0.253175 0.262998| 82.647040 84.791614|
|
||
| 29| 83.628725 85.406400| 0.806208 0.921666| 0.479951 0.374447| 84.015665 85.751514|
|
||
| 30| 95.215939 96.726035| -1.040062 -0.246707| 0.263567 0.317482| 94.941812 96.647710|
|
||
| 31| 119.141927 120.571032| -0.507146 -0.511527| 0.797851 0.650835| 118.737300 120.238112|
|
||
| 32| 119.141927 120.571032| -0.507146 -0.511527| 0.797851 0.650835| 118.737300 120.238112|
|
||
| 33| 122.601238 123.929417| -0.929363 -0.983431| 0.793742 0.866123| 121.863564 123.077646|
|
||
| 34| 122.601238 123.929417| -0.929363 -0.983431| 0.793742 0.866123| 121.863564 123.077646|
|
||
| 35| 125.418216 126.813801| -0.138068 -0.423243| 0.351625 0.258463| 125.369668 126.704408|
|
||
| 36| 130.014047 131.161694| -0.872696 -0.905646| 0.832080 0.850109| 129.287894 130.391795|
|
||
| 37| 156.066406 157.023186| -0.203350 -0.069661| 0.835218 0.717395| 155.896564 156.973212|
|
||
| 38| 156.066406 157.023186| -0.203350 -0.069661| 0.835218 0.717395| 155.896564 156.973212|
|
||
| 39| 158.589826 159.571144| -0.469893 -0.436906| 0.815533 0.830330| 158.206613 159.208368|
|
||
| 40| 160.827368 161.758014| -0.278818 -0.029114| 0.528212 0.281433| 160.680093 161.749821|
|
||
| 41| 160.827368 161.758014| -0.278818 -0.029114| 0.528212 0.281433| 160.680093 161.749821|
|
||
| 42| 164.236810 165.134361| -0.815998 -0.857051| 0.958096 0.955718| 163.455006 164.315263|
|
||
| 43| 164.236810 165.134361| -0.815998 -0.857051| 0.958096 0.955718| 163.455006 164.315263|
|
||
| 44| 165.050656 165.944283| -0.842396 -0.885332| 0.956528 0.953864| 164.244881 165.099796|
|
||
| 45| 165.050656 165.944283| -0.842396 -0.885332| 0.956528 0.953864| 164.244881 165.099796|
|
||
| 46| 168.728673 169.617196| -0.831575 -0.851261| 0.888422 0.842230| 167.989884 168.900238|
|
||
| 47| 168.728673 169.617196| -0.831575 -0.851261| 0.888422 0.842230| 167.989884 168.900238|
|
||
| 48| 181.967886 182.874363| -4.134149 -3.990565| 0.144720 0.162638| 181.369593 182.225347|
|
||
| 49| 181.967886 182.874363| -4.134149 -3.990565| 0.144720 0.162638| 181.369593 182.225347|
|
||
| 50| 206.812371 207.870020| -2.435569 -2.313332| 0.283164 0.324528| 206.122707 207.119279|
|
||
| 51| 219.634711 220.903141| -2.183823 -2.325767| 0.789912 0.751703| 217.909683 219.154854|
|
||
| 52| 219.634711 220.903141| -2.183823 -2.325767| 0.789912 0.751703| 217.909683 219.154854|
|
||
| 53| 220.864070 222.133375| -2.514717 -2.664660| 0.604554 0.558260| 219.343787 220.645802|
|
||
| 54| 220.864070 222.133375| -2.514717 -2.664660| 0.604554 0.558260| 219.343787 220.645802|
|
||
| 55| 222.807617 224.054284| -0.774718 -1.602474| 0.149516 0.285885| 222.691785 223.596161|
|
||
| 56| 222.807617 224.054284| -0.774718 -1.602474| 0.149516 0.285885| 222.691785 223.596161|
|
||
| 57| 232.439911 233.608054| -2.753291 -3.155915| 0.241733 0.155369| 231.774348 233.117723|
|
||
| 58| 232.439911 233.608054| -2.753291 -3.155915| 0.241733 0.155369| 231.774348 233.117723|
|
||
| 59| 234.233855 235.444649| -0.601092 -0.672905| 0.480598 0.491318| 233.944971 235.114038|
|
||
| 60| 251.103576 252.302661| -2.152229 -2.636558| 0.138433 0.203546| 250.805637 251.766001|
|
||
| 61| 261.129132 262.770998| -2.598432 -3.114031| 0.767653 0.356650| 259.134437 261.660378|
|
||
| 62| 264.053145 265.289149| -1.638980 -1.722824| 0.757011 0.772310| 262.812418 263.958594|
|
||
| 63| 264.053145 265.289149| -1.638980 -1.722824| 0.757011 0.772310| 262.812418 263.958594|
|
||
| 64| 264.759105 265.981955| -1.834629 -1.980238| 0.661207 0.500514| 263.546036 264.990817|
|
||
| 65| 264.759105 265.981955| -1.834629 -1.980238| 0.661207 0.500514| 263.546036 264.990817|
|
||
| 66| 268.396868 269.632671| -1.746396 -1.817817| 0.763679 0.764572| 267.063182 268.242819|
|
||
| 67| 270.229541 271.555807| -1.728705 -2.078921| 0.358907 0.507562| 269.609097 270.500627|
|
||
| 68| 273.904045 275.320721| -2.844326 -2.996747| 0.545456 0.485503| 272.352592 273.865790|
|
||
| 69| 616.535065 616.895854| -0.935147 -0.938303| 0.969412 0.969198| 615.628523 615.986452|
|
||
| 70| 635.907456 636.271756| -1.472895 -1.458346| 0.738658 0.616205| 634.819491 635.373116|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.969017 eV
|
||
UG0W0 HOMO-LUMO gap : -0.969017 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.000765 au
|
||
RPA@UG0W0 correlation energy: -0.029911 au
|
||
GM@UG0W0 total energy : -1.027890 au
|
||
GM@UG0W0 correlation energy: -0.057037 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.057625 | -1.568053 |
|
||
| 2 | 0.025569 | 0.695766 |
|
||
| 3 | 0.261937 | 7.127674 |
|
||
| 4 | 0.350458 | 9.536449 |
|
||
| 5 | 0.394774 | 10.742337 |
|
||
| 6 | 0.431270 | 11.735465 |
|
||
| 7 | 0.492695 | 13.406925 |
|
||
| 8 | 0.492695 | 13.406925 |
|
||
| 9 | 0.596367 | 16.227977 |
|
||
| 10 | 0.612227 | 16.659554 |
|
||
| 11 | 0.612227 | 16.659554 |
|
||
| 12 | 0.639907 | 17.412756 |
|
||
| 13 | 0.664722 | 18.088015 |
|
||
| 14 | 0.778283 | 21.178150 |
|
||
| 15 | 0.778283 | 21.178150 |
|
||
| 16 | 0.811135 | 22.072109 |
|
||
| 17 | 0.913287 | 24.851796 |
|
||
| 18 | 0.913287 | 24.851796 |
|
||
| 19 | 1.039728 | 28.292438 |
|
||
| 20 | 1.181302 | 32.144852 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -1.568053 eV f = 0.0000 <S**2> = 0.0142
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.240407
|
||
1A -> 4B = 0.190434
|
||
2A -> 1B = -0.912553
|
||
2A -> 3B = -0.257544
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.695766 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.676257
|
||
1A -> 3B = -0.232153
|
||
2A -> 2B = 0.591270
|
||
2A -> 4B = 0.360045
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.127674 eV f = 0.0000 <S**2> = 0.1597
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.637533
|
||
1A -> 3B = 0.167026
|
||
1A -> 7B = 0.108270
|
||
2A -> 2B = 0.738370
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.536449 eV f = 0.0000 <S**2> = 0.5018
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.582310
|
||
1A -> 4B = -0.366907
|
||
2A -> 1B = -0.406822
|
||
2A -> 3B = 0.577567
|
||
2A -> 7B = -0.120317
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.742337 eV f = 0.0000 <S**2> = 0.6174
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.660192
|
||
2A -> 3B = -0.719179
|
||
2A -> 7B = -0.201482
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.735465 eV f = 0.0000 <S**2> = 0.9282
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.318113
|
||
1A -> 3B = 0.336981
|
||
2A -> 2B = 0.292133
|
||
2A -> 4B = -0.825507
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 13.406925 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.173516
|
||
2A -> 5B = 0.880954
|
||
2A -> 6B = -0.426040
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 13.406925 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.173516
|
||
2A -> 5B = -0.426040
|
||
2A -> 6B = -0.880954
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.227977 eV f = 0.0000 <S**2> = 0.9612
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.184145
|
||
1A -> 3B = -0.879759
|
||
1A -> 7B = -0.126093
|
||
2A -> 2B = 0.107411
|
||
2A -> 4B = -0.397887
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.659554 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.190968
|
||
1A -> 6B = 0.748552
|
||
2A -> 8B = 0.125680
|
||
2A -> 9B = -0.617929
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.659554 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.748552
|
||
1A -> 6B = 0.190968
|
||
2A -> 8B = -0.617929
|
||
2A -> 9B = -0.125680
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.412756 eV f = 0.0000 <S**2> = 0.9974
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.380043
|
||
1A -> 4B = 0.477693
|
||
2A -> 7B = 0.777195
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.088015 eV f = 0.0000 <S**2> = 0.8829
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.149909
|
||
1A -> 4B = 0.755622
|
||
1A -> 10B = 0.141716
|
||
2A -> 3B = 0.253629
|
||
2A -> 7B = -0.562025
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.178150 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.605028
|
||
1A -> 6B = -0.182850
|
||
2A -> 8B = 0.728510
|
||
2A -> 9B = -0.259855
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.178150 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.182850
|
||
1A -> 6B = -0.605028
|
||
2A -> 8B = -0.259855
|
||
2A -> 9B = -0.728510
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.072109 eV f = 0.0000 <S**2> = 0.9661
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.129495
|
||
1A -> 7B = 0.921662
|
||
2A -> 10B = -0.337527
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.851796 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.874722
|
||
1A -> 9B = -0.435612
|
||
2A -> 5B = -0.174718
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.851796 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.435612
|
||
1A -> 9B = 0.874722
|
||
2A -> 6B = 0.174718
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.292438 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.331229
|
||
1A -> 11B = -0.112082
|
||
2A -> 10B = -0.926892
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 32.144852 eV f = 0.0000 <S**2> = 0.9975
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.146550
|
||
1A -> 10B = 0.609396
|
||
1A -> 12B = 0.241156
|
||
2A -> 11B = 0.729918
|
||
|
||
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 = -0.9708533088
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.468 seconds
|
||
|
||
Total CPU time for QuAcK = 17.814 seconds
|
||
|