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sfBSE/output/H2/CIS/h2_cis_quack_63.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
207 significant shell pairs computed in 0.000094 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.716074 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.8030140516
------------------
Nuclear repulsion energy = 0.1469936696
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
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
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
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
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.755 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7868361071 | -0.3903191084 | 1.000000 |
| 2 | -0.8681427013 | -0.4155907767 | 0.092477 |
| 3 | -0.9673392522 | -0.5359979571 | 0.066487 |
| 4 | -0.9957893139 | -0.5937791187 | 0.021903 |
| 5 | -0.9994110109 | -0.6130572922 | 0.007447 |
| 6 | -0.9998459992 | -0.6202362031 | 0.003038 |
| 7 | -0.9999029049 | -0.6230506250 | 0.001224 |
| 8 | -0.9999109315 | -0.6241664730 | 0.000490 |
| 9 | -0.9999121174 | -0.6246092210 | 0.000195 |
| 10 | -0.9999122970 | -0.6247846688 | 0.000078 |
| 11 | -0.9999123246 | -0.6248540955 | 0.000031 |
| 12 | -0.9999123288 | -0.6248815369 | 0.000012 |
| 13 | -0.9999123295 | -0.6248923740 | 0.000005 |
| 14 | -0.9999123296 | -0.6248966510 | 0.000002 |
| 15 | -0.9999123296 | -0.6248983382 | 0.000001 |
| 16 | -0.9999123296 | -0.6248990035 | 0.000000 |
| 17 | -0.9999123296 | -0.6248992658 | 0.000000 |
| 18 | -0.9999123296 | -0.6248993693 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2939367506 au
One-electron a energy: -0.6469683753 au
One-electron b energy: -0.6469683753 au
Kinetic energy: 0.9996503068 au
Kinetic a energy: 0.4998251534 au
Kinetic b energy: 0.4998251534 au
Potential energy: -2.2935870574 au
Potential a energy: -1.1467935287 au
Potential b energy: -1.1467935287 au
-------------------------------------------------
Two-electron energy: 0.1470307514 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1470307514 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7719301206 au
Hartree aa energy: 0.3124496846 au
Hartree ab energy: 0.1470307514 au
Hartree bb energy: 0.3124496846 au
Exchange energy: -0.6248993693 au
Exchange a energy: -0.3124496846 au
Exchange b energy: -0.3124496846 au
-------------------------------------------------
Electronic energy: -1.1469059992 au
Nuclear repulsion: 0.1469936696 au
UHF energy: -0.9999123296 au
-------------------------------------------------
UHF HOMO a energy: -13.603996 eV
UHF LUMO a energy: 1.250811 eV
UHF HOMOa-LUMOa gap: 14.854807 eV
-------------------------------------------------
UHF HOMO b energy: -13.603996 eV
UHF LUMO b energy: 1.250811 eV
UHF HOMOb-LUMOb gap : 14.854807 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235291
<S**2> (exact) : 0.000000
<S**2> : 0.999132
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.01078657 0.04564035 -0.05814450 0.06185765 0.00883775
2 0.00496126 -0.00582357 -0.23410051 0.05852827 -0.00308328
3 0.00762968 0.10236207 2.52899875 -0.51888335 -0.08687568
4 0.00269496 -0.06420278 -1.97231518 0.42216642 0.04893642
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00001698 -0.01860221 0.00481735 -0.17569878 -0.64714722
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00006285 0.06610277 -0.01730298 0.63311798 2.33780005
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000773 -0.03898280 0.00931429 -0.35689004 -1.28550605
14 -0.00072089 -0.00123681 -0.02320704 0.00383203 0.00147284
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00072089 -0.00123681 -0.02320704 0.00383203 0.00147284
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00072082 -0.00108382 -0.02320608 0.00465694 0.00203238
20 -0.00094597 -0.01065555 -0.26724338 0.05646840 0.01105565
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00094597 -0.01065555 -0.26724338 0.05646840 0.01105565
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00094772 -0.01200323 -0.26715785 0.05129673 0.00938763
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00001184 -0.01203679 0.00315297 -0.11425642 -0.42200278
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 0.00001184 -0.01203679 0.00315297 -0.11425642 -0.42200278
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00002616 -0.02692411 0.00704145 -0.25555296 -0.94384659
36 -0.00439604 -0.72203241 0.12006939 0.04111936 0.01532985
37 0.00015739 -0.02043581 -0.01132318 -0.35211511 0.09568760
38 0.00310715 0.77598721 0.06765587 2.88523352 -0.88570406
39 -0.00069649 -0.86934802 0.06458348 -1.77289301 0.60828924
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00007931 0.00043897 0.06484274 0.00936098 0.43777423
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00048435 -0.00158197 -0.23533263 -0.03424898 -1.59462310
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00011836 0.00108986 0.12367376 0.00525805 0.76883697
49 -0.00002502 -0.00885271 -0.00110079 -0.02440098 0.00711736
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00002502 -0.00885271 -0.00110079 -0.02440098 0.00711736
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00007037 -0.00883896 -0.00060331 -0.02419623 0.00900597
55 -0.00034068 -0.07856036 -0.00817602 -0.31381373 0.09585634
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00034068 -0.07856036 -0.00817602 -0.31381373 0.09585634
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00022096 -0.07863781 -0.01143114 -0.31430690 0.08809219
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00006111 0.00027413 0.04222633 0.00639784 0.28728414
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 -0.00006111 0.00027413 0.04222633 0.00639784 0.28728414
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00014294 0.00061542 0.09440478 0.01440367 0.64288475
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07300798
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01821675
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.31425911
4 0.00000000 0.00000000 0.00000000 0.00000000 0.42586819
5 -0.72935118 0.03138892 0.01330259 0.03581548 0.00000000
6 -0.03138892 -0.72935118 -0.03581548 0.01330259 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.26550495
8 2.63281485 -0.11330785 -0.04786128 -0.12886028 0.00000000
9 0.11330785 2.63281485 0.12886028 -0.04786128 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.95377772
11 -1.49319468 0.06426228 0.03238375 0.08718903 0.00000000
12 -0.06426228 -1.49319468 -0.08718903 0.03238375 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.67473368
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00104393
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00001280 -0.00000055 0.00007305 0.00019668 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00104393
18 0.00000055 0.00001280 -0.00019668 0.00007305 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00386390
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02666605
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00005244 0.00000226 -0.00031104 -0.00083744 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02666605
24 -0.00000226 -0.00005244 0.00083744 -0.00031104 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01393425
26 -1.06145109 0.04568143 0.01911315 0.05145966 0.00000000
27 -0.02042936 -0.47469536 -0.02301346 0.00854766 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.17033823
29 -0.47469536 0.02042936 0.00854766 0.02301346 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.47469893 0.02042951 0.00852912 0.02296356 0.00000000
32 -0.04568143 -1.06145109 -0.05145966 0.01911315 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.17033823
34 -0.02042951 -0.47469893 -0.02296356 0.00852912 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.38022126
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04091414
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05161957
38 0.00000000 0.00000000 0.00000000 0.00000000 0.42929217
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.39608878
40 -0.05951690 0.00256141 -0.27627569 -0.74383639 0.00000000
41 -0.00256141 -0.05951690 0.74383639 -0.27627569 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.64794253
43 0.21673742 -0.00932768 1.00627657 2.70926889 0.00000000
44 0.00932768 0.21673742 -2.70926889 1.00627657 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.35982345
46 -0.10378637 0.00446663 -0.53865269 -1.45025236 0.00000000
47 -0.00446663 -0.10378637 1.45025236 -0.53865269 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.33695251
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00190311
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00019058 0.00000820 0.00000412 0.00001109 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00190311
53 -0.00000820 -0.00019058 -0.00001109 0.00000412 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00365673
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069047
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00077821 -0.00003349 -0.00001747 -0.00004702 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04069047
59 0.00003349 0.00077821 0.00004702 -0.00001747 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03284967
61 -0.08743592 0.00376296 -0.40300007 -1.08502531 0.00000000
62 -0.00168285 -0.03910253 0.48523807 -0.18022711 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42125960
64 -0.03910253 0.00168285 -0.18022711 -0.48523807 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.03915082 0.00168493 -0.18022623 -0.48523570 0.00000000
67 -0.00376296 -0.08743592 1.08502531 -0.40300007 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42125960
69 -0.00168493 -0.03915082 0.48523570 -0.18022623 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.94158198
11 12 13 14 15
1 2.90409649 -0.08526007 0.04953847 0.00000000 0.00000000
2 1.32124160 -0.00668805 0.00268487 0.00000000 0.00000000
3 -6.82944051 0.09298514 -0.11808671 0.00000000 0.00000000
4 0.76270927 0.11072682 0.03092232 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -2.08717108 0.82193905
6 0.00000000 0.00000000 0.00000000 0.82193905 2.08717108
7 -0.02290898 0.01734966 -1.91547786 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 7.92533152 -3.12103761
9 0.00000000 0.00000000 0.00000000 -3.12103761 -7.92533152
10 0.08634593 -0.05738328 7.26337369 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.51252941 0.59564211
12 0.00000000 0.00000000 0.00000000 0.59564211 1.51252941
13 0.01264161 0.09552410 -1.36686220 0.00000000 0.00000000
14 0.06032171 -0.00406345 0.00105820 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00010577 -0.00004165
17 0.06032171 -0.00406345 0.00105820 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00004165 -0.00010577
19 0.06149056 0.00038133 0.00453626 0.00000000 0.00000000
20 0.97733328 -0.01158713 0.02486097 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00068377 0.00026927
23 0.97733328 -0.01158713 0.02486097 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00026927 0.00068377
25 0.97116050 -0.03807530 0.00366027 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -3.08447679 1.21468333
27 0.00000000 0.00000000 0.00000000 0.54322290 1.37941996
28 -0.01582190 0.01087148 -1.26725408 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.37941996 0.54322290
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.37942803 0.54322608
32 0.00000000 0.00000000 0.00000000 1.21468333 3.08447679
33 -0.01582190 0.01087148 -1.26725408 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.54322608 1.37942803
35 -0.03557058 0.02386450 -2.83403359 0.00000000 0.00000000
36 -0.04658762 -2.99811868 0.11237765 0.00000000 0.00000000
37 -0.05207379 -1.29453591 0.05920999 0.00000000 0.00000000
38 0.21752555 6.73159073 -0.36901269 0.00000000 0.00000000
39 -0.15465679 -0.61757132 0.13505488 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.20547291 0.08091632
41 0.00000000 0.00000000 0.00000000 0.08091632 0.20547291
42 0.04676151 -0.02116098 1.19708589 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.77335214 -0.30455018
44 0.00000000 0.00000000 0.00000000 -0.30455018 -0.77335214
45 -0.16821819 0.07854067 -4.50196011 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.13560633 0.05340249
47 0.00000000 0.00000000 0.00000000 0.05340249 0.13560633
48 0.13730706 0.00668397 0.77222358 0.00000000 0.00000000
49 0.00105206 -0.06292636 0.00012569 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00097976 0.00038583
52 0.00105206 -0.06292636 0.00012569 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00038583 0.00097976
54 -0.00278651 -0.06381822 0.00983657 0.00000000 0.00000000
55 -0.03161953 -1.00725662 0.06689891 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00600760 -0.00236583
58 -0.03161953 -1.00725662 0.06689891 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00236583 -0.00600760
60 -0.00981857 -1.00266231 0.00798998 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.30437108 0.11986295
62 0.00000000 0.00000000 0.00000000 0.05360434 0.13611889
63 0.03019212 -0.01453210 0.79349342 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.13611889 0.05360434
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.13620293 0.05363744
67 0.00000000 0.00000000 0.00000000 0.11986295 0.30437108
68 0.03019212 -0.01453210 0.79349342 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.05363744 0.13620293
70 0.06711785 -0.03264034 1.77522192 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.09795493 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09871723 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.43115286 0.00000000 0.00000000
4 0.00000000 0.00000000 0.20107810 0.00000000 0.00000000
5 -0.21430543 0.02356131 0.00000000 0.00000000 0.00000000
6 0.02356131 0.21430543 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.16789247 0.00000000 0.00000000
8 0.81725077 -0.08985071 0.00000000 0.00000000 0.00000000
9 -0.08985071 -0.81725077 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.46536508 0.00000000 0.00000000
11 -0.16351643 0.01797743 0.00000000 0.00000000 0.00000000
12 0.01797743 0.16351643 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.93237730 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01006719 -0.12726107 -0.00002971
15 0.00000000 0.00000000 0.00000000 -0.00003431 0.14694842
16 -0.00163962 0.00018026 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01006719 0.12726107 0.00002971
18 0.00018026 0.00163962 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.02519917 0.00000000 0.00000000
20 0.00000000 0.00000000 0.12721865 0.93425053 0.00021812
21 0.00000000 0.00000000 0.00000000 0.00025186 -1.07877959
22 0.01086737 -0.00119479 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.12721865 -0.93425053 -0.00021812
24 -0.00119479 -0.01086737 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.11530197 0.00000000 0.00000000
26 -0.31560798 0.03469877 0.00000000 0.00000000 0.00000000
27 0.01551776 0.14114418 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.76775914 -0.00000194 -0.00000000
29 -0.14114418 0.01551776 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000224
31 -0.14104901 0.01550730 0.00000000 0.00000000 0.00000000
32 0.03469877 0.31560798 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.76775914 0.00000194 0.00000000
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51 -0.00007338 0.00001130 0.00000000 0.00000000 0.00000000
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53 0.00001130 0.00007338 0.00000000 0.00000000 0.00000000
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57 0.00005854 -0.00000901 0.00000000 0.00000000 0.00000000
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59 -0.00000901 -0.00005854 0.00000000 0.00000000 0.00000000
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61 -4.99336318 0.76879072 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 2.00450049 0.01873756 0.05627343
64 -2.23309990 0.34381366 0.00000000 0.00000000 0.00000000
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66 -2.23310956 0.34381515 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 2.00450049 0.01873756 0.05627343
69 0.34381515 2.23310956 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.48393956 0.04409774 0.12858454
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.00439604 0.72203241 0.12006939 0.04111936 0.01532985
2 0.00015739 0.02043581 -0.01132318 -0.35211511 0.09568760
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03461670
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01714284
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.01991991
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.02636711
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47 0.00000000 0.00000000 0.00000048 -0.00000627 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00745199
49 0.00361352 1.05984189 -0.00000000 0.00000000 0.61137842
50 1.22380001 -0.00417254 -0.00000000 0.00000000 0.00000000
51 -0.00000000 -0.00000000 -1.22023056 -0.09348650 0.00000000
52 -0.00361352 -1.05984189 0.00000000 -0.00000000 0.61137842
53 0.00000000 0.00000000 0.09348650 -1.22023056 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22419249
55 -0.00176059 -0.51637783 0.00000000 -0.00000000 -0.29755686
56 -0.59626176 0.00203295 0.00000000 -0.00000000 0.00000000
57 0.00000000 0.00000000 0.59452308 0.04554867 0.00000000
58 0.00176059 0.51637783 -0.00000000 0.00000000 -0.29755686
59 -0.00000000 -0.00000000 -0.04554867 0.59452308 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59778298
61 0.00000000 0.00000000 0.00000412 0.00000032 0.00000000
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63 -0.00000001 -0.00000175 0.00000000 0.00000000 -0.00410427
64 0.00000000 0.00000000 0.00000184 0.00000014 0.00000000
65 -0.00000202 0.00000001 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000516 0.00000040 0.00000000
67 0.00000000 0.00000000 -0.00000032 0.00000412 0.00000000
68 0.00000001 0.00000175 0.00000000 0.00000000 -0.00410427
69 0.00000000 0.00000000 -0.00000040 0.00000516 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00969659
56 57 58 59 60
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.02335875
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8 0.00000000 0.00000000 0.00000058 -0.00000003 0.00000000
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15 -1.22291744 0.03456103 0.00000000 0.00000000 0.00000000
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17 -0.02993073 -1.05907757 0.00000000 -0.00000000 -0.61106029
18 -0.00000000 0.00000000 -0.07158975 -1.22130862 0.00000000
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20 -0.01451633 -0.51365021 0.00000000 -0.00000000 0.29588533
21 0.59311217 -0.01676202 -0.00000000 -0.00000000 0.00000000
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23 0.01451633 0.51365021 -0.00000000 0.00000000 0.29588533
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26 0.00000000 0.00000000 0.00000474 -0.00000028 0.00000000
27 0.00000000 0.00000000 -0.00000012 -0.00000212 0.00000000
28 0.00000005 0.00000193 0.00000000 0.00000000 -0.00436367
29 0.00000000 0.00000000 0.00000212 -0.00000012 0.00000000
30 -0.00000222 0.00000006 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000612 -0.00000036 0.00000000
32 0.00000000 0.00000000 -0.00000028 -0.00000474 0.00000000
33 -0.00000005 -0.00000193 0.00000000 0.00000000 -0.00436367
34 0.00000000 0.00000000 -0.00000036 -0.00000612 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01026832
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21861129
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10305523
38 0.00000000 0.00000000 0.00000000 0.00000000 0.04417295
39 0.00000000 0.00000000 0.00000000 0.00000000 0.10124238
40 0.00000000 0.00000000 0.00210191 -0.00012321 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.02283297
43 0.00000000 0.00000000 -0.00435808 0.00025546 0.00000000
44 0.00000000 0.00000000 0.00025546 0.00435808 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.04917985
46 0.00000000 0.00000000 0.00118418 -0.00006941 0.00000000
47 0.00000000 0.00000000 -0.00006941 -0.00118418 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01344680
49 -0.00000093 -0.00003308 0.00000000 0.00000000 0.00916224
50 0.00003820 -0.00000108 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00102390 -0.00006002 0.00000000
52 0.00000093 0.00003308 0.00000000 0.00000000 0.00916224
53 0.00000000 0.00000000 -0.00006002 -0.00102390 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.02554037
55 0.00000047 0.00001653 0.00000000 0.00000000 -0.00128509
56 -0.00001909 0.00000054 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00051060 0.00002993 0.00000000
58 -0.00000047 -0.00001653 0.00000000 0.00000000 -0.00128509
59 0.00000000 0.00000000 0.00002993 0.00051060 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01610147
61 0.00000000 0.00000000 0.00133829 -0.00007845 0.00000000
62 0.00000000 0.00000000 -0.00003508 -0.00059850 0.00000000
63 -0.00000000 -0.00000009 0.00000000 0.00000000 -0.00691508
64 0.00000000 0.00000000 0.00059850 -0.00003508 0.00000000
65 0.00000010 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00060014 -0.00003518 0.00000000
67 0.00000000 0.00000000 -0.00007845 -0.00133829 0.00000000
68 0.00000000 0.00000009 0.00000000 0.00000000 -0.00691508
69 0.00000000 0.00000000 -0.00003518 -0.00060014 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01565194
61 62 63 64 65
1 0.89468101 -3.61538853 -0.00000000 -0.00000000 14.26482371
2 -0.22289296 0.83325628 0.00000000 0.00000000 -3.21082977
3 -0.56691313 2.32332931 0.00000000 0.00000000 -9.43687734
4 -0.26847679 0.99668818 0.00000000 0.00000000 -3.76185154
5 0.00000000 0.00000000 0.09519472 -0.02017237 0.00000000
6 0.00000000 0.00000000 -0.02017237 -0.09519472 0.00000000
7 0.01705213 -0.53558082 0.00000000 0.00000000 -0.29560051
8 0.00000000 0.00000000 -0.66221415 0.14032739 0.00000000
9 0.00000000 0.00000000 0.14032739 0.66221415 0.00000000
10 -0.21809423 3.78705124 0.00000000 -0.00000000 2.06206410
11 0.00000000 0.00000000 0.04596400 -0.00974006 0.00000000
12 0.00000000 0.00000000 -0.00974006 -0.04596400 0.00000000
13 -0.01180157 -0.25519394 0.00000000 0.00000000 -0.14036883
14 -0.03400374 0.14725524 0.00000000 0.00000000 -0.56698870
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00084442 -0.00017894 0.00000000
17 -0.03400374 0.14725524 0.00000000 0.00000000 -0.56698870
18 0.00000000 0.00000000 -0.00017894 -0.00084442 0.00000000
19 -0.01633690 0.13777600 0.00000000 0.00000000 -0.57185288
20 0.06126394 -0.22833412 0.00000000 -0.00000000 0.92791768
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00066975 0.00014192 0.00000000
23 0.06126394 -0.22833412 0.00000000 -0.00000000 0.92791768
24 0.00000000 0.00000000 0.00014192 0.00066975 0.00000000
25 0.04476836 -0.22075635 0.00000000 -0.00000000 0.93207426
26 0.00000000 0.00000000 0.37506646 -0.07947897 0.00000000
27 0.00000000 0.00000000 -0.03554408 -0.16773482 0.00000000
28 0.06326497 -0.96293770 0.00000000 0.00000000 -0.52302007
29 0.00000000 0.00000000 0.16773482 -0.03554408 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.16762521 -0.03552085 0.00000000
32 0.00000000 0.00000000 -0.07947897 -0.37506646 -0.00000000
33 0.06326497 -0.96293770 0.00000000 0.00000000 -0.52302007
34 0.00000000 0.00000000 -0.03552085 -0.16762521 0.00000000
35 0.13872304 -2.15193400 0.00000000 0.00000000 -1.16881701
36 14.82523786 -0.47840133 0.00000000 0.00000000 -0.74383515
37 -3.34813082 0.10259373 0.00000000 0.00000000 0.14742222
38 -9.81421437 0.30944352 0.00000000 -0.00000000 0.50898013
39 -3.91668582 0.13837903 0.00000000 0.00000000 0.17058939
40 0.00000000 0.00000000 1.34115479 -0.28419924 0.00000000
41 0.00000000 0.00000000 -0.28419924 -1.34115479 -0.00000000
42 0.09023447 1.15353614 0.00000000 0.00000000 0.22207937
43 0.00000000 0.00000000 -8.85880821 1.87723785 0.00000000
44 0.00000000 0.00000000 1.87723785 8.85880821 0.00000000
45 -0.63539762 -7.71212921 0.00000000 0.00000000 -1.39806489
46 0.00000000 0.00000000 0.65573729 -0.13895491 0.00000000
47 0.00000000 0.00000000 -0.13895491 -0.65573729 -0.00000000
48 0.04267224 0.55781113 0.00000000 0.00000000 0.12717387
49 -0.58818082 0.02417682 0.00000000 0.00000000 0.03270660
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00005697 0.00001207 0.00000000
52 -0.58818082 0.02417682 0.00000000 0.00000000 0.03270660
53 0.00000000 0.00000000 0.00001207 0.00005697 0.00000000
54 -0.58947808 0.01801780 0.00000000 0.00000000 0.04766673
55 0.97250765 -0.03322847 0.00000000 0.00000000 -0.04548133
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00004575 -0.00000970 0.00000000
58 0.97250765 -0.03322847 0.00000000 0.00000000 -0.04548133
59 0.00000000 0.00000000 -0.00000970 -0.00004575 0.00000000
60 0.97356399 -0.02787322 0.00000000 0.00000000 -0.06002941
61 0.00000000 0.00000000 4.96678761 -1.05249391 -0.00000000
62 0.00000000 0.00000000 -0.47068959 -2.22121495 -0.00000000
63 0.16156923 1.93950880 0.00000000 -0.00000000 0.34407155
64 0.00000000 0.00000000 2.22121495 -0.47068959 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 2.22120741 -0.47068799 0.00000000
67 0.00000000 -0.00000000 -1.05249391 -4.96678761 -0.00000000
68 0.16156923 1.93950880 0.00000000 -0.00000000 0.34407155
69 0.00000000 0.00000000 -0.47068799 -2.22120741 -0.00000000
70 0.36110578 4.33597403 0.00000000 -0.00000000 0.77181168
66 67 68 69 70
1 0.00000000 0.00000000 -1.98003808 -52.22119084 56.09745131
2 0.00000000 0.00000000 0.39563431 25.31971236 -27.16848805
3 0.00000000 0.00000000 1.40981951 30.75704137 -33.13594301
4 0.00000000 0.00000000 0.46557165 14.72716092 -15.69995552
5 -1.27312407 -0.46191686 0.00000000 0.00000000 0.00000000
6 0.46191686 -1.27312407 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.24709820 0.03011554 0.07945234
8 8.46662292 3.07187336 0.00000000 0.00000000 0.00000000
9 -3.07187336 8.46662292 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.04852399 -0.10970056 -0.29481042
11 -0.62632470 -0.22724411 0.00000000 0.00000000 0.00000000
12 0.22724411 -0.62632470 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.62595788 0.04470412 0.07850411
14 0.00000000 0.00000000 0.08464281 -3.38339306 3.63506791
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00006979 0.00002532 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.08464281 -3.38339306 3.63506791
18 -0.00002532 0.00006979 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.09669964 -3.39105951 3.62520742
20 0.00000000 0.00000000 -0.14131526 -3.15840043 3.39394474
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00005568 -0.00002020 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14131526 -3.15840043 3.39394474
24 0.00002020 -0.00005568 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.15165811 -3.14394705 3.41189418
26 -4.74926502 -1.72313575 0.00000000 0.00000000 0.00000000
27 0.77060974 -2.12393588 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -2.00450049 0.01873756 0.05627343
29 -2.12393588 -0.77060974 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -2.12394508 -0.77061307 0.00000000 0.00000000 0.00000000
32 1.72313575 -4.74926502 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.00450049 0.01873756 0.05627343
34 0.77061307 -2.12394508 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.48393956 0.04409774 0.12858454
36 0.00000000 0.00000000 1.07416031 -55.83146486 -52.50180976
37 0.00000000 0.00000000 -0.18863257 27.06879926 25.42583698
38 0.00000000 0.00000000 -0.83308674 32.89054012 31.01866457
39 0.00000000 0.00000000 -0.21127955 15.73716301 14.68607343
40 0.11007205 0.03993651 0.00000000 0.00000000 0.00000000
41 -0.03993651 0.11007205 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.76975094 -0.02475964 0.08127184
43 -0.69984330 -0.25391824 0.00000000 0.00000000 0.00000000
44 0.25391824 -0.69984330 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 4.75231555 0.08983388 -0.30141090
46 0.05468107 0.01983947 0.00000000 0.00000000 0.00000000
47 -0.01983947 0.05468107 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.39307855 -0.03937947 0.08129624
49 0.00000000 0.00000000 -0.04612090 -3.61755166 -3.40231012
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00077304 0.00028047 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.04612090 -3.61755166 -3.40231012
53 -0.00028047 0.00077304 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.06190965 -3.62453548 -3.39197354
55 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00062494 -0.00022674 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.08457282 -3.37718918 -3.17680916
59 0.00022674 -0.00062494 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.09813935 -3.36397014 -3.19567159
61 0.38895840 0.14112249 0.00000000 0.00000000 0.00000000
62 -0.06311190 0.17394749 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620
64 0.17394749 0.06311190 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.17405183 0.06314976 0.00000000 0.00000000 0.00000000
67 -0.14112249 0.38895840 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.17168431 -0.01495110 0.05738620
69 -0.06314976 0.17405183 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.62226719 -0.03543968 0.13121013
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993762
2 0.04596646
3 0.24542173
4 0.35101914
5 0.47444395
6 0.47806923
7 0.47806923
8 0.54493145
9 0.54493145
10 0.58405195
11 1.12855584
12 1.22279122
13 1.80046901
14 1.82492113
15 1.82492113
16 1.89507823
17 1.89507823
18 1.95044354
19 2.06813718
20 2.06813718
21 2.06815632
22 2.06815632
23 2.07366492
24 2.11291889
25 2.11291889
26 2.11292520
27 2.11292520
28 2.11756229
29 3.05789939
30 3.13483403
31 4.40043747
32 4.42987831
33 4.42987831
34 4.47999243
35 4.47999243
36 4.54615071
37 6.05499949
38 6.05499949
39 6.05500062
40 6.05500062
41 6.05500099
42 6.05500099
43 6.05510353
44 6.08670153
45 6.08670153
46 6.08670205
47 6.08670205
48 6.08670233
49 6.08670233
50 6.08680231
51 8.12083571
52 8.12083571
53 8.12083818
54 8.12083818
55 8.12243771
56 8.16497665
57 8.16497665
58 8.16497814
59 8.16497814
60 8.16657550
61 9.64027871
62 9.68964321
63 9.69991964
64 9.69991964
65 9.70282129
66 9.74349689
67 9.74349689
68 9.77264871
69 22.34849305
70 22.52908062
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993762
2 0.04596646
3 0.24542173
4 0.35101914
5 0.47444395
6 0.47806923
7 0.47806923
8 0.54493145
9 0.54493145
10 0.58405195
11 1.12855584
12 1.22279122
13 1.80046901
14 1.82492113
15 1.82492113
16 1.89507823
17 1.89507823
18 1.95044354
19 2.06813718
20 2.06813718
21 2.06815632
22 2.06815632
23 2.07366492
24 2.11291889
25 2.11291889
26 2.11292520
27 2.11292520
28 2.11756229
29 3.05789939
30 3.13483403
31 4.40043747
32 4.42987831
33 4.42987831
34 4.47999243
35 4.47999243
36 4.54615071
37 6.05499949
38 6.05499949
39 6.05500062
40 6.05500062
41 6.05500099
42 6.05500099
43 6.05510353
44 6.08670153
45 6.08670153
46 6.08670205
47 6.08670205
48 6.08670233
49 6.08670233
50 6.08680231
51 8.12083571
52 8.12083571
53 8.12083818
54 8.12083818
55 8.12243771
56 8.16497665
57 8.16497665
58 8.16497814
59 8.16497814
60 8.16657550
61 9.64027871
62 9.68964321
63 9.69991964
64 9.69991964
65 9.70282129
66 9.74349689
67 9.74349689
68 9.77264871
69 22.34849305
70 22.52908062
Total CPU time for UHF = 1.419 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.516 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.390956 | 10.638451 |
| 2 | 0.391208 | 10.645312 |
| 3 | 0.475084 | 12.927687 |
| 4 | 0.476198 | 12.957997 |
| 5 | 0.585803 | 15.940520 |
| 6 | 0.596009 | 16.218233 |
| 7 | 0.596433 | 16.229780 |
| 8 | 0.596433 | 16.229780 |
| 9 | 0.602148 | 16.385291 |
| 10 | 0.602148 | 16.385291 |
| 11 | 0.735226 | 20.006520 |
| 12 | 0.735789 | 20.021848 |
| 13 | 0.901215 | 24.523304 |
| 14 | 0.901215 | 24.523304 |
| 15 | 0.901253 | 24.524337 |
| 16 | 0.901253 | 24.524337 |
| 17 | 0.904699 | 24.618121 |
| 18 | 0.905404 | 24.637291 |
| 19 | 1.229093 | 33.445324 |
| 20 | 1.229107 | 33.445714 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
2 -0.000000 0.000000 -0.395544 0.156455 0.040804
3 -0.000000 -0.000000 0.211721 0.044826 0.014197
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -1.246604 1.554021 0.606900
6 0.000000 -0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 0.000000 0.000000 0.000000
8 -0.000000 -0.000000 0.000000 0.000000 0.000000
9 1.325881 -0.166911 -0.000000 1.785820 0.716886
10 -0.166911 -1.325881 -0.000000 1.785820 0.716886
11 -0.000000 0.000000 -0.274302 0.075241 0.036880
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 0.014939 -0.000584 -0.000000 0.000224 0.000134
14 0.000584 0.014939 -0.000000 0.000224 0.000134
15 -0.000000 0.000000 -0.000000 0.000000 0.000000
16 -0.000000 -0.000000 0.000000 0.000000 0.000000
17 0.000000 0.000000 -0.000000 0.000000 0.000000
18 0.000000 -0.000000 0.055837 0.003118 0.001882
19 0.000000 0.000000 -0.000000 0.000000 0.000000
20 -0.000000 -0.000000 -0.009484 0.000090 0.000074
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.638451 eV f = 0.0000 <S**2> = 0.2998
-------------------------------------------------------------
1A -> 2A = 0.685821
1A -> 3A = 0.161330
1B -> 2B = -0.685821
1B -> 3B = 0.161330
-------------------------------------------------------------
Excitation n. 2: 10.645312 eV f = 0.0408 <S**2> = 0.3130
-------------------------------------------------------------
1A -> 2A = -0.687626
1A -> 3A = -0.148242
1B -> 2B = -0.687626
1B -> 3B = 0.148242
-------------------------------------------------------------
Excitation n. 3: 12.927687 eV f = 0.0142 <S**2> = 0.9242
-------------------------------------------------------------
1A -> 2A = 0.141753
1A -> 3A = -0.684971
1B -> 2B = 0.141753
1B -> 3B = 0.684971
-------------------------------------------------------------
Excitation n. 4: 12.957997 eV f = 0.0000 <S**2> = 0.9232
-------------------------------------------------------------
1A -> 2A = -0.156972
1A -> 3A = 0.682491
1B -> 2B = 0.156972
1B -> 3B = 0.682491
-------------------------------------------------------------
Excitation n. 5: 15.940520 eV f = 0.6069 <S**2> = 0.9272
-------------------------------------------------------------
1A -> 4A = -0.407735
1A -> 5A = -0.527167
1A -> 10A = 0.214402
1B -> 4B = 0.407735
1B -> 5B = 0.527167
1B -> 10B = 0.214402
-------------------------------------------------------------
Excitation n. 6: 16.218233 eV f = 0.0000 <S**2> = 0.9233
-------------------------------------------------------------
1A -> 4A = -0.417827
1A -> 5A = -0.521211
1A -> 10A = 0.215861
1B -> 4B = -0.417827
1B -> 5B = -0.521211
1B -> 10B = -0.215861
-------------------------------------------------------------
Excitation n. 7: 16.229780 eV f = 0.0000 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 6A = 0.700055
1B -> 6B = 0.687198
1B -> 7B = 0.158856
-------------------------------------------------------------
Excitation n. 8: 16.229780 eV f = 0.0000 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 7A = -0.700055
1B -> 6B = 0.158856
1B -> 7B = -0.687198
-------------------------------------------------------------
Excitation n. 9: 16.385291 eV f = 0.7169 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 6A = 0.695155
1A -> 7A = -0.118068
1B -> 6B = -0.693567
1B -> 7B = -0.127063
-------------------------------------------------------------
Excitation n. 10: 16.385291 eV f = 0.7169 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 6A = -0.118068
1A -> 7A = -0.695155
1B -> 6B = -0.127063
1B -> 7B = 0.693567
-------------------------------------------------------------
Excitation n. 11: 20.006520 eV f = 0.0369 <S**2> = 0.8619
-------------------------------------------------------------
1A -> 4A = 0.574348
1A -> 5A = -0.394227
1A -> 10A = 0.114948
1B -> 4B = -0.574348
1B -> 5B = 0.394227
1B -> 10B = 0.114948
-------------------------------------------------------------
Excitation n. 12: 20.021848 eV f = 0.0000 <S**2> = 0.8648
-------------------------------------------------------------
1A -> 4A = -0.567319
1A -> 5A = 0.402386
1A -> 10A = -0.121030
1B -> 4B = -0.567319
1B -> 5B = 0.402386
1B -> 10B = 0.121030
-------------------------------------------------------------
Excitation n. 13: 24.523304 eV f = 0.0001 <S**2> = 1.0006
-------------------------------------------------------------
1A -> 8A = 0.271491
1A -> 9A = 0.651718
1B -> 8B = 0.537766
1B -> 9B = -0.457440
-------------------------------------------------------------
Excitation n. 14: 24.523304 eV f = 0.0001 <S**2> = 1.0006
-------------------------------------------------------------
1A -> 8A = -0.651718
1A -> 9A = 0.271491
1B -> 8B = 0.457440
1B -> 9B = 0.537766
-------------------------------------------------------------
Excitation n. 15: 24.524337 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 8A = -0.566219
1A -> 9A = -0.422073
1B -> 8B = 0.229128
1B -> 9B = -0.668020
-------------------------------------------------------------
Excitation n. 16: 24.524337 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 8A = 0.422073
1A -> 9A = -0.566219
1B -> 8B = 0.668020
1B -> 9B = 0.229128
-------------------------------------------------------------
Excitation n. 17: 24.618121 eV f = 0.0000 <S**2> = 1.0033
-------------------------------------------------------------
1A -> 5A = 0.242539
1A -> 10A = 0.659839
1B -> 5B = 0.242539
1B -> 10B = -0.659839
-------------------------------------------------------------
Excitation n. 18: 24.637291 eV f = 0.0019 <S**2> = 0.9869
-------------------------------------------------------------
1A -> 5A = -0.237918
1A -> 10A = -0.661467
1B -> 5B = 0.237918
1B -> 10B = -0.661467
-------------------------------------------------------------
Excitation n. 19: 33.445324 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 11A = 0.702292
1B -> 11B = -0.702292
-------------------------------------------------------------
Excitation n. 20: 33.445714 eV f = 0.0001 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 11A = -0.702271
1B -> 11B = -0.702271
Thomas-Reiche-Kuhn sum rule = 2.134778
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.697 seconds
Reference in New Issue Copy Permalink