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sfBSE/output/H2/CIS/h2_cis_quack_20.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000103 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.354510 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 2.7401028819
------------------
Nuclear repulsion energy = 0.3649498005
------------------
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 = 1.172 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9792515204 | -0.5662670790 | 1.000000 |
| 2 | -1.0146289477 | -0.5099220160 | 0.017890 |
| 3 | -1.0169674103 | -0.4996534590 | 0.010669 |
| 4 | -1.0178534591 | -0.4999939022 | 0.010342 |
| 5 | -1.0187844409 | -0.5032687203 | 0.010959 |
| 6 | -1.0198220661 | -0.5077736013 | 0.011478 |
| 7 | -1.0209327379 | -0.5130609589 | 0.011732 |
| 8 | -1.0220618712 | -0.5189074036 | 0.011656 |
| 9 | -1.0231466542 | -0.5250902102 | 0.011241 |
| 10 | -1.0241287947 | -0.5313583137 | 0.010515 |
| 11 | -1.0249664322 | -0.5374572422 | 0.009547 |
| 12 | -1.0256407044 | -0.5431651640 | 0.008427 |
| 13 | -1.0261550259 | -0.5483203974 | 0.007249 |
| 14 | -1.0265287964 | -0.5528321768 | 0.006097 |
| 15 | -1.0267891920 | -0.5566755032 | 0.005030 |
| 16 | -1.0269642097 | -0.5598761174 | 0.004084 |
| 17 | -1.0270783885 | -0.5624924313 | 0.003272 |
| 18 | -1.0271510873 | -0.5645992718 | 0.002593 |
| 19 | -1.0271964790 | -0.5662756864 | 0.002038 |
| 20 | -1.0272243837 | -0.5675970872 | 0.001592 |
| 21 | -1.0272413295 | -0.5686309919 | 0.001236 |
| 22 | -1.0272515223 | -0.5694353147 | 0.000956 |
| 23 | -1.0272576078 | -0.5700582556 | 0.000737 |
| 24 | -1.0272612201 | -0.5705390625 | 0.000567 |
| 25 | -1.0272633550 | -0.5709091849 | 0.000436 |
| 26 | -1.0272646123 | -0.5711935245 | 0.000334 |
| 27 | -1.0272653508 | -0.5714116227 | 0.000256 |
| 28 | -1.0272657838 | -0.5715787118 | 0.000196 |
| 29 | -1.0272660372 | -0.5717066049 | 0.000150 |
| 30 | -1.0272661854 | -0.5718044282 | 0.000114 |
| 31 | -1.0272662719 | -0.5718792116 | 0.000087 |
| 32 | -1.0272663225 | -0.5719363582 | 0.000067 |
| 33 | -1.0272663519 | -0.5719800139 | 0.000051 |
| 34 | -1.0272663691 | -0.5720133556 | 0.000039 |
| 35 | -1.0272663791 | -0.5720388153 | 0.000030 |
| 36 | -1.0272663850 | -0.5720582538 | 0.000023 |
| 37 | -1.0272663884 | -0.5720730934 | 0.000017 |
| 38 | -1.0272663904 | -0.5720844213 | 0.000013 |
| 39 | -1.0272663915 | -0.5720930679 | 0.000010 |
| 40 | -1.0272663922 | -0.5720996676 | 0.000008 |
| 41 | -1.0272663926 | -0.5721047048 | 0.000006 |
| 42 | -1.0272663928 | -0.5721085493 | 0.000004 |
| 43 | -1.0272663929 | -0.5721114834 | 0.000003 |
| 44 | -1.0272663930 | -0.5721137228 | 0.000003 |
| 45 | -1.0272663931 | -0.5721154318 | 0.000002 |
| 46 | -1.0272663931 | -0.5721167361 | 0.000002 |
| 47 | -1.0272663931 | -0.5721177314 | 0.000001 |
| 48 | -1.0272663931 | -0.5721184911 | 0.000001 |
| 49 | -1.0272663931 | -0.5721190708 | 0.000001 |
| 50 | -1.0272663931 | -0.5721195133 | 0.000001 |
| 51 | -1.0272663931 | -0.5721198509 | 0.000000 |
| 52 | -1.0272663931 | -0.5721201086 | 0.000000 |
| 53 | -1.0272663931 | -0.5721203052 | 0.000000 |
| 54 | -1.0272663931 | -0.5721204553 | 0.000000 |
| 55 | -1.0272663931 | -0.5721205699 | 0.000000 |
| 56 | -1.0272663931 | -0.5721206573 | 0.000000 |
| 57 | -1.0272663931 | -0.5721207240 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7998677964 au
One-electron a energy: -0.8999338982 au
One-electron b energy: -0.8999338982 au
Kinetic energy: 0.8935394650 au
Kinetic a energy: 0.4467697325 au
Kinetic b energy: 0.4467697325 au
Potential energy: -2.6934072613 au
Potential a energy: -1.3467036307 au
Potential b energy: -1.3467036307 au
-------------------------------------------------
Two-electron energy: 0.4076516028 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.4076516028 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.9797723267 au
Hartree aa energy: 0.2860603620 au
Hartree ab energy: 0.4076516028 au
Hartree bb energy: 0.2860603620 au
Exchange energy: -0.5721207240 au
Exchange a energy: -0.2860603620 au
Exchange b energy: -0.2860603620 au
-------------------------------------------------
Electronic energy: -1.3922161936 au
Nuclear repulsion: 0.3649498005 au
UHF energy: -1.0272663931 au
-------------------------------------------------
UHF HOMO a energy: -13.395683 eV
UHF LUMO a energy: 1.892103 eV
UHF HOMOa-LUMOa gap: 15.287786 eV
-------------------------------------------------
UHF HOMO b energy: -13.395683 eV
UHF LUMO b energy: 1.892103 eV
UHF HOMOb-LUMOb gap : 15.287786 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.741342
<S**2> (exact) : 0.000000
<S**2> : 0.508068
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.92441228 -0.35267972 0.09619315 -0.15094923 0.00000000
2 -0.01155924 -0.02095458 0.23699216 0.12656875 0.00000000
3 -0.01690045 0.18573207 -2.31563610 -1.22784507 0.00000000
4 -0.00076188 -0.75662778 1.94187996 1.73110878 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07870787
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.51603400
7 0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28352982
9 0.00000000 0.00000000 0.00000000 0.00000000 1.85891228
10 -0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15621288
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.02418162
13 0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000
14 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032724
17 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00214548
19 0.00099118 -0.00188404 0.01966671 0.01017219 0.00000000
20 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00189877
23 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01244894
25 0.00306248 -0.01470950 0.24478841 0.10353596 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11446136
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.33560935
28 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05118868
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05148286
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.75044532
33 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.33753813
35 0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
36 0.29510050 0.71624800 0.09306478 0.13025284 0.00000000
37 -0.02126971 0.02976145 0.12707540 -0.32957936 0.00000000
38 -0.05897279 -0.71473242 -1.10026542 2.61872589 0.00000000
39 -0.04075150 1.19517330 0.25863961 -2.44313752 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490866
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42556196
42 -0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.23527112
44 0.00000000 0.00000000 0.00000000 0.00000000 1.54251276
45 0.00303981 0.11181983 -0.32516121 -0.30856234 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.11918580
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.78142025
48 -0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
49 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00035578
52 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00233261
54 0.00136807 0.00773929 0.00893207 -0.02043755 0.00000000
55 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212018
58 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01390058
60 0.00446638 0.06901715 0.13267753 -0.26397612 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.09468676
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27762873
63 -0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.04234521
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.04261425
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.62079671
68 -0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27939266
70 -0.00429628 -0.04282330 0.13307270 0.11870710 0.00000000
6 7 8 9 10
1 0.00000000 0.13709479 0.00000000 0.00000000 0.61413139
2 0.00000000 0.07699876 0.00000000 0.00000000 -0.07937230
3 0.00000000 -0.91661229 0.00000000 0.00000000 0.67319512
4 0.00000000 0.35960385 0.00000000 0.00000000 1.02651299
5 0.51603400 0.00000000 0.53831023 -0.00892667 0.00000000
6 -0.07870787 0.00000000 0.00892667 0.53831023 0.00000000
7 0.00000000 0.55409018 0.00000000 0.00000000 0.71897053
8 -1.85891228 0.00000000 -1.95612948 0.03243804 0.00000000
9 0.28352982 0.00000000 -0.03243804 -1.95612948 0.00000000
10 0.00000000 -2.00980352 0.00000000 0.00000000 -2.66180962
11 1.02418162 0.00000000 1.24152499 -0.02058792 0.00000000
12 -0.15621288 0.00000000 0.02058792 1.24152499 0.00000000
13 0.00000000 1.14511162 0.00000000 0.00000000 2.61943117
14 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00214548 0.00000000 -0.00063033 0.00001045 0.00000000
17 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576
18 -0.00032724 0.00000000 -0.00001045 -0.00063033 0.00000000
19 0.00000000 0.01282406 0.00000000 0.00000000 -0.01076620
20 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01244894 0.00000000 0.00276713 -0.00004589 0.00000000
23 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863
24 0.00189877 0.00000000 0.00004589 0.00276713 0.00000000
25 0.00000000 0.07602361 0.00000000 0.00000000 0.12051027
26 0.75044532 0.00000000 0.77863233 -0.01291188 0.00000000
27 -0.05118868 0.00000000 0.00577437 0.34821496 0.00000000
28 0.00000000 0.35311686 0.00000000 0.00000000 0.46024611
29 0.33560935 0.00000000 0.34821496 -0.00577437 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.33753813 0.00000000 0.34914717 -0.00578983 0.00000000
32 -0.11446136 0.00000000 0.01291188 0.77863233 0.00000000
33 0.00000000 0.35311686 0.00000000 0.00000000 0.46024611
34 -0.05148286 0.00000000 0.00578983 0.34914717 0.00000000
35 0.00000000 0.81852638 0.00000000 0.00000000 1.02036710
36 0.00000000 0.06824933 0.00000000 0.00000000 -0.38889459
37 0.00000000 0.11863836 0.00000000 0.00000000 0.20841946
38 0.00000000 -1.19088949 0.00000000 0.00000000 -1.23566136
39 0.00000000 0.41018889 0.00000000 0.00000000 -0.96949737
40 0.42556196 0.00000000 -0.67228632 0.01114837 0.00000000
41 -0.06490866 0.00000000 -0.01114837 -0.67228632 0.00000000
42 0.00000000 -0.52932516 0.00000000 0.00000000 0.80676545
43 -1.54251276 0.00000000 2.45436511 -0.04070017 0.00000000
44 0.23527112 0.00000000 0.04070017 2.45436511 0.00000000
45 0.00000000 1.92924752 0.00000000 0.00000000 -2.99496371
46 0.78142025 0.00000000 -1.45627775 0.02414911 0.00000000
47 -0.11918580 0.00000000 -0.02414911 -1.45627775 0.00000000
48 0.00000000 -0.98531014 0.00000000 0.00000000 2.74301351
49 0.00000000 0.00499410 0.00000000 0.00000000 -0.01138096
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00233261 0.00000000 -0.00066393 0.00001101 0.00000000
52 0.00000000 0.00499410 0.00000000 0.00000000 -0.01138096
53 0.00035578 0.00000000 -0.00001101 -0.00066393 0.00000000
54 0.00000000 0.01502868 0.00000000 0.00000000 0.01475490
55 0.00000000 0.11122307 0.00000000 0.00000000 0.08507167
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01390058 0.00000000 0.00447619 -0.00007423 0.00000000
58 0.00000000 0.11122307 0.00000000 0.00000000 0.08507167
59 -0.00212018 0.00000000 0.00007423 0.00447619 0.00000000
60 0.00000000 0.09425124 0.00000000 0.00000000 -0.04034734
61 0.62079671 0.00000000 -0.97525135 0.01617237 0.00000000
62 -0.04234521 0.00000000 -0.00723250 -0.43614566 0.00000000
63 0.00000000 -0.33791221 0.00000000 0.00000000 0.51570459
64 0.27762873 0.00000000 -0.43614566 0.00723250 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.27939266 0.00000000 -0.43763385 0.00725718 0.00000000
67 -0.09468676 0.00000000 -0.01617237 -0.97525135 0.00000000
68 0.00000000 -0.33791221 0.00000000 0.00000000 0.51570459
69 -0.04261425 0.00000000 -0.00725718 -0.43763385 0.00000000
70 0.00000000 -0.78472676 0.00000000 0.00000000 1.15214916
11 12 13 14 15
1 -2.56754691 0.99768226 0.32402953 0.00000000 0.00000000
2 -1.38201386 0.77501318 0.08561547 0.00000000 0.00000000
3 6.75557993 -3.96544288 -0.63319832 0.00000000 0.00000000
4 -0.56991089 0.55235051 0.07114737 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.51912145 -1.46588377
6 0.00000000 0.00000000 0.00000000 -1.46588377 0.51912145
7 0.25651787 0.00350555 1.48083862 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.96949358 5.56141283
9 0.00000000 0.00000000 0.00000000 5.56141283 -1.96949358
10 -0.99099196 -0.01179321 -5.68891509 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.37621814 -1.06235654
12 0.00000000 0.00000000 0.00000000 -1.06235654 0.37621814
13 0.74714489 -0.98025248 1.26779758 0.00000000 0.00000000
14 -0.05279273 0.01078303 -0.00420312 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.01193748 -0.03370878
17 -0.05279273 0.01078303 -0.00420312 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03370878 0.01193748
19 -0.05776689 0.03348463 0.02115268 0.00000000 0.00000000
20 -0.94845912 0.48172326 0.08930582 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.09433107 0.26637002
23 -0.94845912 0.48172326 0.08930582 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.26637002 -0.09433107
25 -0.92936820 0.30504534 -0.00364486 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.76667301 -2.16491445
27 0.00000000 0.00000000 0.00000000 -0.96817918 0.34286659
28 0.15400579 0.00467174 0.95883082 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.34286659 -0.96817918
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.34453400 -0.97288757
32 0.00000000 0.00000000 0.00000000 -2.16491445 0.76667301
33 0.15400579 0.00467174 0.95883082 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.97288757 0.34453400
35 0.38533865 0.01701195 2.23348984 0.00000000 0.00000000
36 -1.14595963 -2.61856170 0.38817520 0.00000000 0.00000000
37 -0.36969491 -1.51418518 0.13449121 0.00000000 0.00000000
38 1.64467018 7.52412759 -0.85196617 0.00000000 0.00000000
39 -0.03579347 -0.76150282 0.02123199 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.41390271 -1.16876941
41 0.00000000 0.00000000 0.00000000 -1.16876941 0.41390271
42 -0.07053813 -0.18280250 -1.38967482 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 1.56266034 4.41260604
44 0.00000000 0.00000000 0.00000000 4.41260604 -1.56266034
45 0.28203177 0.71293272 5.31342376 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.27874620 -0.78711741
47 0.00000000 0.00000000 0.00000000 -0.78711741 0.27874620
48 0.51904722 -1.12359419 -1.07643212 0.00000000 0.00000000
49 -0.03070026 -0.04809610 -0.00459101 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01193683 0.03370696
52 -0.03070026 -0.04809610 -0.00459101 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.03370696 -0.01193683
54 -0.01461605 -0.06570442 0.02467217 0.00000000 0.00000000
55 -0.30855579 -1.03897768 0.12043831 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.09372673 -0.26466347
58 -0.30855579 -1.03897768 0.12043831 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.26466347 0.09372673
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60 -0.20908511 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 0.88290616 2.40197368 0.51013024 -4.48428883
62 0.00000000 1.07419529 -0.39484764 2.00543493 0.22813718
63 1.61677211 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00000000 0.39484764 1.07419529 0.22813718 -2.00543493
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66 0.00000000 0.39934121 1.08642019 0.22429570 -1.97166650
67 0.00000000 2.40197368 -0.88290616 4.48428883 0.51013024
68 1.61677211 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 1.08642019 -0.39934121 1.97166650 0.22429570
70 3.25395377 0.00000000 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 2.09515853 -1.27721282 -0.97263685 26.51006404 26.99768070
3 6.83123826 -3.06871614 -1.78397121 32.03303076 33.75075517
4 2.82959834 -1.36898439 -0.72284223 15.48407751 15.56579174
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25 -1.86637703 -0.01946811 1.50090001 -3.27193508 -3.84892118
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28 2.20179558 -0.22302139 0.33763699 0.11890455 0.51238567
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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 2.20179558 -0.22302139 0.33763699 0.11890455 0.51238567
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 3.89858448 -0.52205167 2.06377639 0.08482223 1.04384614
36 4.19750769 10.97100031 -3.71613671 -54.23971595 56.61578445
37 -0.63896444 -2.38781329 1.00437719 26.29983902 -27.20289978
38 -2.84972527 -7.01256521 1.89088265 31.77037121 -33.99891749
39 -1.11299389 -2.97430842 0.76567874 15.36325630 -15.68605680
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 1.57091976 1.35815695 -0.26033601 -0.09532021 0.67539727
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -6.16735375 -6.33271171 -1.90691956 0.20192283 -2.57250455
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.14528191 0.28496803 1.03179481 0.04175532 0.32718518
49 -0.26767115 -0.36035513 0.00907252 -3.50922518 3.63402210
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.26767115 -0.36035513 0.00907252 -3.50922518 3.63402210
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.30680381 -0.86367672 0.37105744 -3.44583240 3.61300148
55 0.23810373 0.55048200 -0.06380826 -3.25791898 3.48100944
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.23810373 0.55048200 -0.06380826 -3.25791898 3.48100944
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.36677364 1.25493319 -1.51148641 -3.24203745 3.87409121
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.40480666 1.64403846 0.38002638 -0.11495113 0.51322501
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 1.40480666 1.64403846 0.38002638 -0.11495113 0.51322501
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 2.38797818 3.01125796 2.15561465 -0.07646427 1.04432925
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.29510050 -0.71624800 -0.09306478 -0.13025284 0.00000000
2 -0.02126971 -0.02976145 -0.12707540 0.32957936 0.00000000
3 -0.05897279 0.71473242 1.10026542 -2.61872589 0.00000000
4 -0.04075150 -1.19517330 -0.25863961 2.44313752 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40927374
7 0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.48373961
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.75151168
13 0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
14 0.00074622 -0.00757231 -0.01151062 0.02012112 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073152
17 0.00074622 -0.00757231 -0.01151062 0.02012112 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224333
19 0.00136807 -0.00773929 -0.00893207 0.02043755 0.00000000
20 0.00049512 -0.07343198 -0.12400970 0.27828574 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00435929
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.19468491
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26700259
28 0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.59703595
33 0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
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36 0.92441228 0.35267972 -0.09619315 0.15094923 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00067283
52 0.00080809 0.00169046 -0.02116448 -0.00771063 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00390405
58 0.00037817 0.02273495 -0.24745945 -0.11907085 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.23534335
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63 -0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
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70 -0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
6 7 8 9 10
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2 0.00000000 0.11863836 0.00000000 0.00000000 -0.20841946
3 0.00000000 -1.19088949 0.00000000 0.00000000 1.23566136
4 0.00000000 0.41018889 0.00000000 0.00000000 0.96949737
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6 0.13345833 0.00000000 -0.64392170 -0.19354077 0.00000000
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8 1.48347366 0.00000000 0.70657352 -2.35081230 0.00000000
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26 -0.59703595 0.00000000 -0.28075969 0.93410425 0.00000000
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31 -0.26869901 0.00000000 -0.12598797 0.41916952 0.00000000
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34 0.08761892 0.00000000 -0.41916952 -0.12598797 0.00000000
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36 0.00000000 0.13709479 0.00000000 0.00000000 -0.61413139
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40 -0.49628299 0.00000000 0.15497114 -0.51559823 0.00000000
41 0.16183081 0.00000000 0.51559823 0.15497114 0.00000000
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44 -0.58296406 0.00000000 -1.87359787 -0.56313923 0.00000000
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46 -0.98498145 0.00000000 0.35741572 -1.18914346 0.00000000
47 0.32118841 0.00000000 1.18914346 0.35741572 0.00000000
48 0.00000000 -1.14511162 0.00000000 0.00000000 2.61943117
49 0.00000000 0.00449267 0.00000000 0.00000000 -0.01639576
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00449267 0.00000000 0.00000000 -0.01639576
53 -0.00067283 0.00000000 0.00060374 0.00018146 0.00000000
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55 0.00000000 0.08631838 0.00000000 0.00000000 0.00206863
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69 0.10585362 0.00000000 0.33441620 0.10051404 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.23810373 -0.55048200 0.06380826 -3.25791898 -3.48100944
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 1.36677364 -1.25493319 1.51148641 -3.24203745 -3.87409121
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501
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 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -2.38797818 3.01125796 2.15561465 0.07646427 1.04432925
36 -10.50303716 -4.98439852 -3.55477021 -54.67611686 56.19139742
37 2.09515853 1.27721282 0.97263685 26.51006404 -26.99768070
38 6.83123826 3.06871614 1.78397121 32.03303077 -33.75075517
39 2.82959834 1.36898439 0.72284223 15.48407751 -15.56579174
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -2.11379503 0.08721357 -0.28227237 -0.10049235 0.67474680
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 9.02092069 0.34424823 -1.74273653 0.22192693 -2.57118119
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.30981302 -0.09804625 1.01926272 0.03907831 0.32754151
49 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.82606212 0.40710836 0.36111191 -3.47389026 3.58624026
55 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -1.86637703 0.01946811 -1.50090001 -3.27193508 3.84892118
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567
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 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -3.89858448 -0.52205167 2.06377639 -0.08482223 1.04384614
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49228227
2 0.06953352
3 0.24084550
4 0.35295722
5 0.43254389
6 0.43254389
7 0.60627028
8 0.66036680
9 0.66036680
10 0.95335469
11 1.15590551
12 1.23877472
13 1.68970280
14 1.74701863
15 1.74701863
16 1.96166995
17 1.96166995
18 1.96337982
19 1.96337982
20 1.99884217
21 1.99884217
22 2.23975964
23 2.23975964
24 2.31270048
25 2.61105410
26 2.76586178
27 2.76586178
28 3.06562729
29 3.12782409
30 3.76781105
31 4.42662000
32 4.42662000
33 4.51648254
34 4.54350793
35 4.54350793
36 4.90074618
37 5.66887252
38 5.66887252
39 5.80973107
40 5.80973107
41 6.02973401
42 6.02973401
43 6.03683181
44 6.10977666
45 6.10977666
46 6.39014461
47 6.39014461
48 7.20786718
49 7.20786718
50 8.08978032
51 8.08978032
52 8.23073981
53 8.23073981
54 8.23075740
55 8.23075740
56 8.30122089
57 8.61250813
58 8.61250813
59 8.93431526
60 9.19323548
61 9.57777433
62 9.69967180
63 9.69967180
64 9.77036936
65 9.77036936
66 9.87251172
67 9.92716790
68 10.41309343
69 22.55519068
70 23.65783788
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49228227
2 0.06953352
3 0.24084550
4 0.35295722
5 0.43254389
6 0.43254389
7 0.60627028
8 0.66036680
9 0.66036680
10 0.95335469
11 1.15590551
12 1.23877472
13 1.68970280
14 1.74701863
15 1.74701863
16 1.96166995
17 1.96166995
18 1.96337982
19 1.96337982
20 1.99884217
21 1.99884217
22 2.23975964
23 2.23975964
24 2.31270048
25 2.61105410
26 2.76586178
27 2.76586178
28 3.06562729
29 3.12782409
30 3.76781105
31 4.42662000
32 4.42662000
33 4.51648254
34 4.54350793
35 4.54350793
36 4.90074618
37 5.66887252
38 5.66887252
39 5.80973107
40 5.80973107
41 6.02973401
42 6.02973401
43 6.03683181
44 6.10977666
45 6.10977666
46 6.39014461
47 6.39014461
48 7.20786718
49 7.20786718
50 8.08978032
51 8.08978032
52 8.23073981
53 8.23073981
54 8.23075740
55 8.23075740
56 8.30122089
57 8.61250813
58 8.61250813
59 8.93431526
60 9.19323548
61 9.57777433
62 9.69967180
63 9.69967180
64 9.77036936
65 9.77036936
66 9.87251172
67 9.92716790
68 10.41309343
69 22.55519068
70 23.65783788
Total CPU time for UHF = 4.822 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 19.224 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.221391 | 6.024345 |
| 2 | 0.332473 | 9.047057 |
| 3 | 0.440317 | 11.981630 |
| 4 | 0.485713 | 13.216911 |
| 5 | 0.531143 | 14.453138 |
| 6 | 0.531143 | 14.453138 |
| 7 | 0.575427 | 15.658169 |
| 8 | 0.614606 | 16.724284 |
| 9 | 0.618815 | 16.838816 |
| 10 | 0.618815 | 16.838816 |
| 11 | 0.735898 | 20.024811 |
| 12 | 0.789914 | 21.494666 |
| 13 | 0.821642 | 22.358017 |
| 14 | 0.821642 | 22.358017 |
| 15 | 0.853372 | 23.221424 |
| 16 | 0.853372 | 23.221424 |
| 17 | 1.116765 | 30.388724 |
| 18 | 1.144036 | 31.130800 |
| 19 | 1.244367 | 33.860939 |
| 20 | 1.277768 | 34.769826 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.619905 2.624092 0.581627
3 0.000000 -0.000000 0.052817 0.002790 0.000819
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 -0.000000 0.000000 0.000000
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 0.304664 0.092820 0.038032
9 -1.168212 0.689866 0.000000 1.840636 0.759342
10 -0.689866 -1.168212 0.000000 1.840636 0.759342
11 0.000000 0.000000 0.422586 0.178579 0.087611
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.088569 -0.041733 -0.000000 0.009586 0.005251
14 -0.041733 -0.088569 -0.000000 0.009586 0.005251
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 0.108880 0.011855 0.009042
19 -0.000000 -0.000000 -0.073659 0.005426 0.004501
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.024345 eV f = 0.0000 <S**2> = 0.9774
-------------------------------------------------------------
1A -> 2A = -0.670672
1A -> 4A = -0.214505
1B -> 2B = 0.670672
1B -> 4B = 0.214505
-------------------------------------------------------------
Excitation n. 2: 9.047057 eV f = 0.5816 <S**2> = 0.0960
-------------------------------------------------------------
1A -> 2A = -0.679036
1A -> 3A = 0.173051
1B -> 2B = -0.679036
1B -> 3B = 0.173051
-------------------------------------------------------------
Excitation n. 3: 11.981630 eV f = 0.0008 <S**2> = 1.5747
-------------------------------------------------------------
1A -> 2A = -0.181897
1A -> 3A = -0.677804
1B -> 2B = -0.181897
1B -> 3B = -0.677804
-------------------------------------------------------------
Excitation n. 4: 13.216911 eV f = 0.0000 <S**2> = 0.8172
-------------------------------------------------------------
1A -> 3A = 0.676808
1A -> 4A = 0.174335
1B -> 3B = -0.676808
1B -> 4B = -0.174335
-------------------------------------------------------------
Excitation n. 5: 14.453138 eV f = 0.0000 <S**2> = 1.6365
-------------------------------------------------------------
1A -> 5A = 0.700276
1B -> 5B = -0.696549
-------------------------------------------------------------
Excitation n. 6: 14.453138 eV f = 0.0000 <S**2> = 1.6365
-------------------------------------------------------------
1A -> 6A = -0.700276
1B -> 6B = -0.696549
-------------------------------------------------------------
Excitation n. 7: 15.658169 eV f = 0.0000 <S**2> = 1.1784
-------------------------------------------------------------
1A -> 2A = -0.201105
1A -> 3A = -0.197846
1A -> 4A = 0.644822
1B -> 2B = 0.201105
1B -> 3B = 0.197846
1B -> 4B = -0.644822
-------------------------------------------------------------
Excitation n. 8: 16.724284 eV f = 0.0380 <S**2> = 0.3852
-------------------------------------------------------------
1A -> 4A = 0.697538
1B -> 4B = 0.697538
-------------------------------------------------------------
Excitation n. 9: 16.838816 eV f = 0.7593 <S**2> = 0.4106
-------------------------------------------------------------
1A -> 5A = -0.259149
1A -> 6A = -0.644946
1A -> 8A = -0.109409
1B -> 5B = -0.150472
1B -> 6B = 0.678581
1B -> 9B = 0.124613
-------------------------------------------------------------
Excitation n. 10: 16.838816 eV f = 0.7593 <S**2> = 0.4106
-------------------------------------------------------------
1A -> 5A = 0.644946
1A -> 6A = -0.259149
1A -> 9A = -0.109409
1B -> 5B = 0.678581
1B -> 6B = 0.150472
1B -> 8B = -0.124613
-------------------------------------------------------------
Excitation n. 11: 20.024811 eV f = 0.0876 <S**2> = 1.6175
-------------------------------------------------------------
1A -> 7A = 0.691173
1B -> 7B = -0.691173
-------------------------------------------------------------
Excitation n. 12: 21.494666 eV f = 0.0000 <S**2> = 0.3474
-------------------------------------------------------------
1A -> 7A = 0.698699
1B -> 7B = 0.698699
-------------------------------------------------------------
Excitation n. 13: 22.358017 eV f = 0.0053 <S**2> = 1.5874
-------------------------------------------------------------
1A -> 6A = -0.123560
1A -> 8A = 0.622804
1A -> 9A = -0.306177
1B -> 6B = 0.127897
1B -> 8B = -0.102581
1B -> 9B = -0.686371
-------------------------------------------------------------
Excitation n. 14: 22.358017 eV f = 0.0053 <S**2> = 1.5874
-------------------------------------------------------------
1A -> 5A = -0.123560
1A -> 8A = -0.306177
1A -> 9A = -0.622804
1B -> 5B = -0.127897
1B -> 8B = -0.686371
1B -> 9B = 0.102581
-------------------------------------------------------------
Excitation n. 15: 23.221424 eV f = 0.0000 <S**2> = 0.3646
-------------------------------------------------------------
1A -> 8A = 0.698412
1B -> 8B = -0.279458
1B -> 9B = 0.643957
-------------------------------------------------------------
Excitation n. 16: 23.221424 eV f = 0.0000 <S**2> = 0.3646
-------------------------------------------------------------
1A -> 9A = -0.698412
1B -> 8B = 0.643957
1B -> 9B = 0.279458
-------------------------------------------------------------
Excitation n. 17: 30.388724 eV f = 0.0000 <S**2> = 1.6324
-------------------------------------------------------------
1A -> 10A = -0.691753
1B -> 10B = 0.691753
-------------------------------------------------------------
Excitation n. 18: 31.130800 eV f = 0.0090 <S**2> = 0.3958
-------------------------------------------------------------
1A -> 10A = 0.692935
1A -> 11A = -0.107624
1B -> 10B = 0.692935
1B -> 11B = 0.107624
-------------------------------------------------------------
Excitation n. 19: 33.860939 eV f = 0.0045 <S**2> = 1.3892
-------------------------------------------------------------
1A -> 10A = -0.102893
1A -> 11A = -0.693169
1B -> 10B = -0.102893
1B -> 11B = 0.693169
-------------------------------------------------------------
Excitation n. 20: 34.769826 eV f = 0.0000 <S**2> = 0.9583
-------------------------------------------------------------
1A -> 11A = -0.662546
1A -> 12A = 0.225425
1B -> 11B = -0.662546
1B -> 12B = 0.225425
Thomas-Reiche-Kuhn sum rule = 2.250817
Total CPU time for CIS = 0.009 seconds
Total CPU time for QuAcK = 25.229 seconds
Reference in New Issue Copy Permalink