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sfBSE/output/H2/CIS/h2_cis_quack_42.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000100 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.479132 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 4.8188016199
------------------
Nuclear repulsion energy = 0.2075204748
------------------
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 = 1.100 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8493310353 | -0.4273284975 | 1.000000 |
| 2 | -0.8900189831 | -0.4147384867 | 0.055899 |
| 3 | -0.9342738461 | -0.4676478041 | 0.069671 |
| 4 | -0.9775911075 | -0.5398694926 | 0.050918 |
| 5 | -0.9952788746 | -0.5852306762 | 0.025220 |
| 6 | -0.9995362113 | -0.6062831247 | 0.010768 |
| 7 | -1.0003749625 | -0.6155007825 | 0.004422 |
| 8 | -1.0005303470 | -0.6195179745 | 0.001846 |
| 9 | -1.0005586575 | -0.6212661101 | 0.000772 |
| 10 | -1.0005637991 | -0.6220245749 | 0.000336 |
| 11 | -1.0005647333 | -0.6223525711 | 0.000146 |
| 12 | -1.0005649032 | -0.6224940040 | 0.000063 |
| 13 | -1.0005649341 | -0.6225548498 | 0.000027 |
| 14 | -1.0005649398 | -0.6225809796 | 0.000012 |
| 15 | -1.0005649408 | -0.6225921858 | 0.000005 |
| 16 | -1.0005649410 | -0.6225969868 | 0.000002 |
| 17 | -1.0005649410 | -0.6225990421 | 0.000001 |
| 18 | -1.0005649410 | -0.6225999215 | 0.000000 |
| 19 | -1.0005649410 | -0.6226002975 | 0.000000 |
| 20 | -1.0005649410 | -0.6226004583 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4166578151 au
One-electron a energy: -0.7083289075 au
One-electron b energy: -0.7083289075 au
Kinetic energy: 0.9947521272 au
Kinetic a energy: 0.4973760636 au
Kinetic b energy: 0.4973760636 au
Potential energy: -2.4114099422 au
Potential a energy: -1.2057049711 au
Potential b energy: -1.2057049711 au
-------------------------------------------------
Two-electron energy: 0.2085723993 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2085723993 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8311728576 au
Hartree aa energy: 0.3113002291 au
Hartree ab energy: 0.2085723993 au
Hartree bb energy: 0.3113002291 au
Exchange energy: -0.6226004583 au
Exchange a energy: -0.3113002291 au
Exchange b energy: -0.3113002291 au
-------------------------------------------------
Electronic energy: -1.2080854158 au
Nuclear repulsion: 0.2075204748 au
UHF energy: -1.0005649410 au
-------------------------------------------------
UHF HOMO a energy: -13.599067 eV
UHF LUMO a energy: 1.392572 eV
UHF HOMOa-LUMOa gap: 14.991639 eV
-------------------------------------------------
UHF HOMO b energy: -13.599067 eV
UHF LUMO b energy: 1.392572 eV
UHF HOMOb-LUMOb gap : 14.991639 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.218551
<S**2> (exact) : 0.000000
<S**2> : 0.980492
-------------------------------------------------
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 -1.00807106 0.12785527 -0.09802777 0.04870329 -0.09124372
2 0.00532805 -0.00425848 -0.25933638 0.00755241 -0.01299099
3 0.00641796 0.06412854 2.70085687 0.04499905 -0.06493977
4 0.00224547 0.07113025 -2.15237141 -0.36476192 0.09353388
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00059255 -0.00597669 0.05101764 -0.08216655 0.44328833
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00215056 0.01492347 -0.18186634 0.30607376 -1.59525131
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00136314 -0.01584867 0.11865497 -0.21423643 0.99942664
14 -0.00073029 -0.00026977 -0.02403705 -0.00198733 0.00104169
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00073029 -0.00026977 -0.02403705 -0.00198733 0.00104169
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00066970 -0.00134951 -0.02427022 0.00404859 0.00093476
20 -0.00063280 -0.00804418 -0.28492458 0.01161984 0.00390420
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00063280 -0.00804418 -0.28492458 0.01161984 0.00390420
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00092423 -0.00399101 -0.28194046 -0.02131125 0.01180156
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00036722 -0.00359053 0.03284370 -0.05244502 0.28708456
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 -0.00036722 -0.00359053 0.03284370 -0.05244502 0.28708456
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00086012 -0.00779211 0.07358000 -0.12009013 0.64229156
36 -0.02960166 -0.73443531 0.04289387 0.00221142 -0.13887976
37 0.00282403 -0.02147832 -0.01516427 0.38205942 0.03147099
38 0.00993916 0.77786491 0.03949966 -3.11708286 -0.31656429
39 0.00391283 -0.89900130 0.31192039 2.00779007 0.15194063
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00005223 0.00038228 -0.04204101 0.08105106 -0.36297119
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00104116 -0.00181666 0.16139000 -0.29411493 1.32117216
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00222173 -0.00108478 -0.11686891 0.17179950 -0.77151566
49 -0.00017368 -0.00872862 0.00106175 0.02566485 0.00346446
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00017368 -0.00872862 0.00106175 0.02566485 0.00346446
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00007291 -0.00861210 -0.00389429 0.02607099 0.00154782
55 -0.00005652 -0.07800599 -0.01663437 0.33768796 0.03029398
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00005652 -0.07800599 -0.01663437 0.33768796 0.03029398
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00121338 -0.07829982 0.00889619 0.33363881 0.04772881
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00013206 0.00031298 -0.02688338 0.05252910 -0.23589284
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 -0.00013206 0.00031298 -0.02688338 0.05252910 -0.23589284
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00012925 0.00073212 -0.06208539 0.11764573 -0.52837322
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.19594695
2 0.00000000 0.00000000 0.00000000 0.00000000 0.12265479
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.82895416
4 0.00000000 0.00000000 0.00000000 0.00000000 0.70774059
5 -0.60395918 0.26863150 0.26412008 0.14091230 0.00000000
6 0.26863150 0.60395918 0.14091230 -0.26412008 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.52825584
8 2.18099088 -0.97007028 -0.95093335 -0.50733818 0.00000000
9 -0.97007028 -2.18099088 -0.50733818 0.95093335 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.90550403
11 -1.22369411 0.54427980 0.58517948 0.31220263 0.00000000
12 0.54427980 1.22369411 0.31220263 -0.58517948 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.21114867
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00171309
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00129597 -0.00057643 0.00321752 0.00171660 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00171309
18 -0.00057643 -0.00129597 0.00171660 -0.00321752 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01300567
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10565979
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00637330 0.00283474 -0.01596271 -0.00851636 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10565979
24 0.00283474 0.00637330 -0.00851636 0.01596271 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03478060
26 -0.87916630 0.39103928 0.38324371 0.20446666 0.00000000
27 0.17487808 0.39317512 0.09144027 -0.17139180 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
29 -0.39317512 0.17487808 0.17139180 0.09144027 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.39381416 0.17516232 0.16992131 0.09065574 0.00000000
32 0.39103928 0.87916630 0.20446666 -0.38324371 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
34 0.17516232 0.39381416 0.09065574 -0.16992131 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.76011404
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.12736813
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09376525
38 0.00000000 0.00000000 0.00000000 0.00000000 0.69550970
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.69241344
40 -0.31700614 0.14099932 -0.62669130 -0.33434985 0.00000000
41 0.14099932 0.31700614 -0.33434985 0.62669130 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.66137971
43 1.15534396 -0.51387874 2.28208127 1.21752693 0.00000000
44 -0.51387874 -1.15534396 1.21752693 -2.28208127 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.40989234
46 -0.58633712 0.26079348 -1.24251335 -0.66290078 0.00000000
47 0.26079348 0.58633712 -0.66290078 1.24251335 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.43583875
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138547
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00272392 0.00121156 0.00146245 0.00078024 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00138547
53 0.00121156 0.00272392 0.00078024 -0.00146245 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01053671
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08261687
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01294644 -0.00575837 -0.00704001 -0.00375596 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08261687
59 -0.00575837 -0.01294644 -0.00375596 0.00704001 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02803195
61 -0.46317921 0.20601479 -0.91355447 -0.48739595 0.00000000
62 0.09213262 0.20714004 -0.21797010 0.40855398 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
64 -0.20714004 0.09213262 -0.40855398 -0.21797010 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20841728 0.09270071 -0.40791480 -0.21762908 0.00000000
67 0.20601479 0.46317921 -0.48739595 0.91355447 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.42859440
69 0.09270071 0.20841728 -0.21762908 0.40791480 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.95595260
11 12 13 14 15
1 -2.63733233 1.14428468 0.00000000 0.00000000 -0.02736402
2 -1.19859539 0.55308129 0.00000000 0.00000000 -0.14075444
3 6.16549981 -2.78141884 0.00000000 0.00000000 0.31348484
4 -0.62783250 0.43705100 0.00000000 0.00000000 -0.31654571
5 0.00000000 0.00000000 -1.79867375 -0.97132443 0.00000000
6 0.00000000 0.00000000 0.97132443 -1.79867375 0.00000000
7 -0.03919237 -0.14151583 0.00000000 0.00000000 -1.98974764
8 0.00000000 0.00000000 6.82818208 3.68737246 0.00000000
9 0.00000000 0.00000000 -3.68737246 6.82818208 0.00000000
10 0.13771417 0.50855268 0.00000000 0.00000000 7.55693204
11 0.00000000 0.00000000 -1.28297415 -0.69283500 0.00000000
12 0.00000000 0.00000000 0.69283500 -1.28297415 0.00000000
13 -0.05940290 -0.14061755 0.00000000 0.00000000 -1.60343024
14 -0.05198237 0.03116799 0.00000000 0.00000000 0.01943597
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00996662 0.00538220 0.00000000
17 -0.05198237 0.03116799 0.00000000 0.00000000 0.01943597
18 0.00000000 0.00000000 -0.00538220 0.00996662 0.00000000
19 -0.05956164 0.00847246 0.00000000 0.00000000 -0.02936941
20 -0.89634995 0.35370552 0.00000000 0.00000000 -0.11855567
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.06558307 -0.03541634 0.00000000
23 -0.89634995 0.35370552 0.00000000 0.00000000 -0.11855567
24 0.00000000 0.00000000 0.03541634 -0.06558307 0.00000000
25 -0.85373673 0.49295102 0.00000000 0.00000000 0.23664760
26 0.00000000 0.00000000 -2.65873606 -1.43577749 0.00000000
27 0.00000000 0.00000000 0.64209921 -1.18902291 0.00000000
28 -0.02695869 -0.09622929 0.00000000 0.00000000 -1.31066625
29 0.00000000 0.00000000 -1.18902291 -0.64209921 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.19043279 -0.64286058 0.00000000
32 0.00000000 0.00000000 1.43577749 -2.65873606 0.00000000
33 -0.02695869 -0.09622929 0.00000000 0.00000000 -1.31066625
34 0.00000000 0.00000000 0.64286058 -1.19043279 0.00000000
35 -0.05744222 -0.20650436 0.00000000 0.00000000 -2.92734286
36 -1.09688250 -2.75867124 0.00000000 0.00000000 -0.07456383
37 -0.44295363 -1.21433020 0.00000000 0.00000000 0.10604896
38 2.33780693 6.25259642 0.00000000 0.00000000 -0.01442055
39 -0.07028929 -0.64146966 0.00000000 0.00000000 0.29678682
40 0.00000000 0.00000000 -0.68450758 -0.36964954 0.00000000
41 0.00000000 0.00000000 0.36964954 -0.68450758 0.00000000
42 0.13704577 -0.07253960 0.00000000 0.00000000 -0.96408964
43 0.00000000 0.00000000 2.58231675 1.39450934 0.00000000
44 0.00000000 0.00000000 -1.39450934 2.58231675 0.00000000
45 -0.49149886 0.26343287 0.00000000 0.00000000 3.61690914
46 0.00000000 0.00000000 -0.42371028 -0.22881312 0.00000000
47 0.00000000 0.00000000 0.22881312 -0.42371028 0.00000000
48 0.17654009 -0.05318134 0.00000000 0.00000000 -0.87493210
49 -0.01621449 -0.06048235 0.00000000 0.00000000 -0.02936918
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.02181744 -0.01178191 0.00000000
52 -0.01621449 -0.06048235 0.00000000 0.00000000 -0.02936918
53 0.00000000 0.00000000 0.01178191 -0.02181744 0.00000000
54 -0.03544244 -0.05210681 0.00000000 0.00000000 0.03916730
55 -0.38618919 -0.91876574 0.00000000 0.00000000 0.11476227
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.13913598 0.07513657 0.00000000
58 -0.38618919 -0.91876574 0.00000000 0.00000000 0.11476227
59 0.00000000 0.00000000 -0.07513657 0.13913598 0.00000000
60 -0.27599096 -0.97137171 0.00000000 0.00000000 -0.37324272
61 0.00000000 0.00000000 -1.01200282 -0.54650437 0.00000000
62 0.00000000 0.00000000 0.24440418 -0.45258142 0.00000000
63 0.09279237 -0.04893745 0.00000000 0.00000000 -0.63445661
64 0.00000000 0.00000000 -0.45258142 -0.24440418 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.45615966 -0.24633652 0.00000000
67 0.00000000 0.00000000 0.54650437 -1.01200282 0.00000000
68 0.09279237 -0.04893745 0.00000000 0.00000000 -0.63445661
69 0.00000000 0.00000000 0.24633652 -0.45615966 0.00000000
70 0.19986013 -0.10591294 0.00000000 0.00000000 -1.41125750
16 17 18 19 20
1 0.00000000 0.00000000 -0.19286324 -0.04379320 0.00000000
2 0.00000000 0.00000000 -0.05882603 0.15334002 0.00000000
3 0.00000000 0.00000000 0.50271308 -0.04581260 0.00000000
4 0.00000000 0.00000000 0.03164788 0.11795177 0.00000000
5 -0.85021548 -0.14163803 0.00000000 0.00000000 -0.12988513
6 -0.14163803 0.85021548 0.00000000 0.00000000 -0.00189464
7 0.00000000 0.00000000 -0.65866094 -0.59347606 0.00000000
8 3.23181733 0.53839085 0.00000000 0.00000000 0.50243982
9 0.53839085 -3.23181733 0.00000000 0.00000000 0.00732910
10 0.00000000 0.00000000 2.54401282 2.27535802 0.00000000
11 -0.66784058 -0.11125606 0.00000000 0.00000000 -0.10721354
12 -0.11125606 0.66784058 0.00000000 0.00000000 -0.00156393
13 0.00000000 0.00000000 -0.38237076 -0.43351088 0.00000000
14 0.00000000 0.00000000 -0.03982783 0.03804466 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.03890221 -0.00648075 0.00000000 0.00000000 -0.12285617
17 0.00000000 0.00000000 -0.03982783 0.03804466 0.00000000
18 -0.00648075 0.03890221 0.00000000 0.00000000 -0.00179211
19 0.00000000 0.00000000 0.06014695 -0.09932155 0.00000000
20 0.00000000 0.00000000 0.14900210 -0.37411018 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.26611530 0.04433235 0.00000000 0.00000000 0.89806505
23 0.00000000 0.00000000 0.14900210 -0.37411018 0.00000000
24 0.04433235 -0.26611530 0.00000000 0.00000000 0.01310010
25 0.00000000 0.00000000 -0.57206952 0.59051464 0.00000000
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27 -0.46638317 0.00000000 0.00000000 0.00000000 0.00000000
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32 -1.04286448 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -2.04116214 0.41490566 0.08910192 0.06551459
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35 0.00000000 -4.54546300 0.97096880 0.16522841 0.10045783
36 0.00000000 7.56542311 0.08481865 -49.53738378 -58.93122506
37 0.00000000 -1.63157476 -0.02340310 24.04524918 28.46768551
38 0.00000000 -5.07429368 0.01490736 29.09823950 34.96176985
39 0.00000000 -1.92630671 -0.12712703 14.00870666 16.43727579
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48 0.00000000 0.02362836 0.80222544 -0.01395829 -0.01140268
49 0.00000000 -0.31101416 -0.02546841 -3.21858950 -3.79601565
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51 -0.00163587 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.31101416 -0.02546841 -3.21858950 -3.79601565
53 0.00762929 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.36766943 0.02657341 -3.17664113 -3.84049920
55 0.00000000 0.48789039 0.01623584 -2.95239067 -3.63280210
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00144005 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.48789039 0.01623584 -2.95239067 -3.63280210
59 -0.00671605 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.55719697 -0.03193906 -3.04024659 -3.54660503
61 -1.04715360 0.00000000 0.00000000 0.00000000 0.00000000
62 2.18404426 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.30946797 2.31891269 -0.09899764 0.04939828
64 -0.46830133 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.46882384 0.00000000 0.00000000 0.00000000 0.00000000
67 4.88367142 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.30946797 2.31891269 -0.09899764 0.04939828
69 2.18648114 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 0.65619150 5.19588757 -0.17996091 0.07088379
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.02960166 -0.73443531 -0.04289387 0.00221142 0.13887976
2 -0.00282403 -0.02147832 0.01516427 0.38205942 -0.03147099
3 -0.00993916 0.77786491 -0.03949966 -3.11708286 0.31656429
4 -0.00391283 -0.89900130 -0.31192039 2.00779007 -0.15194063
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00005223 -0.00038228 -0.04204101 -0.08105106 -0.36297119
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00104116 0.00181666 0.16139000 0.29411493 1.32117216
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00222173 0.00108478 -0.11686891 -0.17179950 -0.77151566
14 0.00017368 -0.00872862 -0.00106175 0.02566485 -0.00346446
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00017368 -0.00872862 -0.00106175 0.02566485 -0.00346446
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00007291 -0.00861210 0.00389429 0.02607099 -0.00154782
20 0.00005652 -0.07800599 0.01663437 0.33768796 -0.03029398
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23 0.00005652 -0.07800599 0.01663437 0.33768796 -0.03029398
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00121338 -0.07829982 -0.00889619 0.33363881 -0.04772881
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00013206 -0.00031298 -0.02688338 -0.05252910 -0.23589284
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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 0.00000000
33 -0.00013206 -0.00031298 -0.02688338 -0.05252910 -0.23589284
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35 -0.00012925 -0.00073212 -0.06208539 -0.11764573 -0.52837322
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37 -0.00532805 -0.00425848 0.25933638 0.00755241 0.01299099
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00073029 -0.00026977 0.02403705 -0.00198733 -0.00104169
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00066970 -0.00134951 0.02427022 0.00404859 -0.00093476
55 0.00063280 -0.00804418 0.28492458 0.01161984 -0.00390420
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00063280 -0.00804418 0.28492458 0.01161984 -0.00390420
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00092423 -0.00399101 0.28194046 -0.02131125 -0.01180156
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00036722 0.00359053 0.03284370 0.05244502 0.28708456
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68 -0.00036722 0.00359053 0.03284370 0.05244502 0.28708456
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00086012 0.00779211 0.07358000 0.12009013 0.64229156
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.09376525
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.69241344
5 0.32971185 -0.10799906 -0.57721175 0.41395461 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.66137971
8 -1.20165053 0.39360772 2.10190265 -1.50740572 0.00000000
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24 -0.00441065 -0.01346534 -0.00465021 -0.00648418 0.00000000
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26 0.48174358 -0.15779795 -0.84142602 0.60343918 0.00000000
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29 0.21544228 -0.07056939 -0.37629716 0.26986620 0.00000000
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31 0.21677071 -0.07100452 -0.37570844 0.26944400 0.00000000
32 -0.15779795 -0.48174358 0.60343918 0.84142602 0.00000000
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34 -0.07100452 -0.21677071 0.26944400 0.37570844 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.19594695
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12265479
38 0.00000000 0.00000000 0.00000000 0.00000000 0.82895416
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40 0.62816607 -0.20575950 0.24326684 -0.17446185 0.00000000
41 -0.20575950 -0.62816607 -0.17446185 -0.24326684 0.00000000
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43 -2.26840571 0.74302967 -0.87585370 0.62812942 0.00000000
44 0.74302967 2.26840571 0.62812942 0.87585370 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.90550403
46 1.27274017 -0.41689355 0.53897743 -0.38653439 0.00000000
47 -0.41689355 -1.27274017 -0.38653439 -0.53897743 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.21114867
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00134791 -0.00044152 -0.00296348 0.00212530 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00171309
53 -0.00044152 -0.00134791 0.00212530 0.00296348 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01300567
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10565979
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00662875 0.00217129 0.01470240 -0.01054401 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10565979
59 0.00217129 0.00662875 -0.01054401 -0.01470240 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03478060
61 0.91440357 -0.29951828 0.35298522 -0.25314776 0.00000000
62 -0.13394865 -0.40893371 -0.11321112 -0.15785979 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.34145864
64 0.40893371 -0.13394865 0.15785979 -0.11321112 0.00000000
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67 -0.29951828 -0.91440357 -0.25314776 -0.35298522 0.00000000
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69 -0.13416636 -0.40959836 -0.11223981 -0.15650541 0.00000000
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11 12 13 14 15
1 1.09688250 2.75867124 0.00000000 0.00000000 -0.07456383
2 0.44295363 1.21433020 0.00000000 0.00000000 0.10604896
3 -2.33780693 -6.25259642 0.00000000 0.00000000 -0.01442055
4 0.07028929 0.64146966 0.00000000 0.00000000 0.29678682
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28 0.09279237 -0.04893745 0.00000000 0.00000000 0.63445661
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33 0.09279237 -0.04893745 0.00000000 0.00000000 0.63445661
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35 0.19986013 -0.10591294 0.00000000 0.00000000 1.41125750
36 2.63733233 -1.14428468 0.00000000 0.00000000 -0.02736402
37 1.19859539 -0.55308129 0.00000000 0.00000000 -0.14075444
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63 -0.02695869 -0.09622929 0.00000000 0.00000000 1.31066625
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70 -0.05744222 -0.20650436 0.00000000 0.00000000 2.92734286
16 17 18 19 20
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62 -0.39178002 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459
64 -0.27206984 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.27720386 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.87604675 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 2.04116214 0.41490566 -0.08910192 0.06551459
69 -0.39917300 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 4.54546300 0.97096880 -0.16522841 0.10045783
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49975649
2 0.05117609
3 0.25336303
4 0.35562585
5 0.44142472
6 0.46077644
7 0.46077644
8 0.56467135
9 0.56467135
10 0.74262166
11 1.10763581
12 1.23683856
13 1.81056580
14 1.81056580
15 1.85854704
16 1.89751901
17 1.89751901
18 1.92323143
19 2.05742233
20 2.06603036
21 2.06603036
22 2.06780050
23 2.06780050
24 2.11262001
25 2.11262001
26 2.14525228
27 2.14525228
28 2.45225842
29 3.08288786
30 3.15662258
31 4.42899090
32 4.42899090
33 4.49186379
34 4.49186379
35 4.53312477
36 4.58026618
37 6.05456361
38 6.05456361
39 6.05456579
40 6.05456579
41 6.05587201
42 6.05587201
43 6.06913032
44 6.08606670
45 6.08606670
46 6.08609323
47 6.08609323
48 6.08734449
49 6.08734449
50 6.10717495
51 8.09175908
52 8.11460318
53 8.11460318
54 8.12012912
55 8.12012912
56 8.16415241
57 8.16415241
58 8.17637777
59 8.17637777
60 8.32924910
61 9.64818701
62 9.69913669
63 9.70117069
64 9.70117069
65 9.74751455
66 9.74751455
67 9.76872905
68 9.80071221
69 22.54294631
70 22.61248705
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49975649
2 0.05117609
3 0.25336303
4 0.35562585
5 0.44142472
6 0.46077644
7 0.46077644
8 0.56467135
9 0.56467135
10 0.74262166
11 1.10763581
12 1.23683856
13 1.81056580
14 1.81056580
15 1.85854704
16 1.89751901
17 1.89751901
18 1.92323143
19 2.05742233
20 2.06603036
21 2.06603036
22 2.06780050
23 2.06780050
24 2.11262001
25 2.11262001
26 2.14525228
27 2.14525228
28 2.45225842
29 3.08288786
30 3.15662258
31 4.42899090
32 4.42899090
33 4.49186379
34 4.49186379
35 4.53312477
36 4.58026618
37 6.05456361
38 6.05456361
39 6.05456579
40 6.05456579
41 6.05587201
42 6.05587201
43 6.06913032
44 6.08606670
45 6.08606670
46 6.08609323
47 6.08609323
48 6.08734449
49 6.08734449
50 6.10717495
51 8.09175908
52 8.11460318
53 8.11460318
54 8.12012912
55 8.12012912
56 8.16415241
57 8.16415241
58 8.17637777
59 8.17637777
60 8.32924910
61 9.64818701
62 9.69913669
63 9.70117069
64 9.70117069
65 9.74751455
66 9.74751455
67 9.76872905
68 9.80071221
69 22.54294631
70 22.61248705
Total CPU time for UHF = 1.715 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.134 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.343966 | 9.359784 |
| 2 | 0.349190 | 9.501951 |
| 3 | 0.469707 | 12.781371 |
| 4 | 0.478997 | 13.034179 |
| 5 | 0.585627 | 15.935726 |
| 6 | 0.585627 | 15.935726 |
| 7 | 0.604071 | 16.437606 |
| 8 | 0.604071 | 16.437606 |
| 9 | 0.604661 | 16.453661 |
| 10 | 0.628994 | 17.115791 |
| 11 | 0.672334 | 18.295134 |
| 12 | 0.673342 | 18.322567 |
| 13 | 0.852636 | 23.201408 |
| 14 | 0.852636 | 23.201408 |
| 15 | 0.855181 | 23.270673 |
| 16 | 0.855181 | 23.270673 |
| 17 | 0.971910 | 26.447028 |
| 18 | 0.977962 | 26.611691 |
| 19 | 1.221875 | 33.248922 |
| 20 | 1.224447 | 33.318900 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.810034 0.656156 0.152749
3 0.000000 0.000000 0.510393 0.260501 0.081573
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 1.277520 -0.401886 0.000000 1.793570 0.722296
8 0.401886 1.277520 0.000000 1.793570 0.722296
9 -0.000000 -0.000000 0.975976 0.952529 0.383971
10 -0.000000 -0.000000 -0.000000 0.000000 0.000000
11 -0.000000 -0.000000 0.000000 0.000000 0.000000
12 -0.000000 0.000000 -0.077796 0.006052 0.002717
13 0.049529 -0.017532 -0.000000 0.002761 0.001569
14 -0.017532 -0.049529 -0.000000 0.002761 0.001569
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 0.244300 0.059682 0.038911
19 0.000000 0.000000 0.010228 0.000105 0.000085
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.359784 eV f = 0.0000 <S**2> = 0.2132
-------------------------------------------------------------
1A -> 2A = -0.693009
1B -> 2B = 0.693009
-------------------------------------------------------------
Excitation n. 2: 9.501951 eV f = 0.1527 <S**2> = 0.2231
-------------------------------------------------------------
1A -> 2A = -0.693772
1A -> 5A = 0.121269
1B -> 2B = -0.693772
1B -> 5B = -0.121269
-------------------------------------------------------------
Excitation n. 3: 12.781371 eV f = 0.0816 <S**2> = 1.0111
-------------------------------------------------------------
1A -> 3A = -0.696065
1A -> 5A = -0.101887
1B -> 3B = 0.696065
1B -> 5B = 0.101887
-------------------------------------------------------------
Excitation n. 4: 13.034179 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 3A = 0.697683
1B -> 3B = 0.697683
-------------------------------------------------------------
Excitation n. 5: 15.935726 eV f = 0.0000 <S**2> = 1.0466
-------------------------------------------------------------
1A -> 6A = -0.519008
1A -> 7A = 0.439255
1A -> 8A = 0.186825
1B -> 6B = 0.561024
1B -> 7B = -0.384144
1B -> 8B = 0.117747
1B -> 9B = -0.150224
-------------------------------------------------------------
Excitation n. 6: 15.935726 eV f = 0.0000 <S**2> = 1.0466
-------------------------------------------------------------
1A -> 6A = -0.439255
1A -> 7A = -0.519008
1A -> 9A = 0.186825
1B -> 6B = 0.384144
1B -> 7B = 0.561024
1B -> 8B = 0.150224
1B -> 9B = 0.117747
-------------------------------------------------------------
Excitation n. 7: 16.437606 eV f = 0.7223 <S**2> = 0.9623
-------------------------------------------------------------
1A -> 6A = 0.668800
1A -> 8A = -0.149663
1A -> 9A = -0.152529
1B -> 6B = 0.673102
1B -> 8B = 0.203019
-------------------------------------------------------------
Excitation n. 8: 16.437606 eV f = 0.7223 <S**2> = 0.9623
-------------------------------------------------------------
1A -> 7A = -0.668800
1A -> 8A = -0.152529
1A -> 9A = 0.149663
1B -> 7B = -0.673102
1B -> 9B = -0.203019
-------------------------------------------------------------
Excitation n. 9: 16.453661 eV f = 0.3840 <S**2> = 1.0333
-------------------------------------------------------------
1A -> 2A = -0.124394
1A -> 3A = 0.105197
1A -> 5A = -0.668917
1A -> 10A = -0.153130
1B -> 2B = -0.124394
1B -> 3B = -0.105197
1B -> 5B = 0.668917
1B -> 10B = 0.153130
-------------------------------------------------------------
Excitation n. 10: 17.115791 eV f = 0.0000 <S**2> = 0.8481
-------------------------------------------------------------
1A -> 2A = 0.100024
1A -> 5A = 0.678698
1A -> 10A = 0.158367
1B -> 2B = -0.100024
1B -> 5B = 0.678698
1B -> 10B = 0.158367
-------------------------------------------------------------
Excitation n. 11: 18.295134 eV f = 0.0000 <S**2> = 0.8841
-------------------------------------------------------------
1A -> 4A = 0.702546
1B -> 4B = -0.702546
-------------------------------------------------------------
Excitation n. 12: 18.322567 eV f = 0.0027 <S**2> = 0.8616
-------------------------------------------------------------
1A -> 4A = 0.702453
1B -> 4B = 0.702453
-------------------------------------------------------------
Excitation n. 13: 23.201408 eV f = 0.0016 <S**2> = 1.0371
-------------------------------------------------------------
1A -> 6A = -0.213958
1A -> 8A = -0.454336
1A -> 9A = -0.497091
1B -> 6B = -0.214555
1B -> 8B = 0.646850
1B -> 9B = -0.187367
-------------------------------------------------------------
Excitation n. 14: 23.201408 eV f = 0.0016 <S**2> = 1.0371
-------------------------------------------------------------
1A -> 7A = -0.213958
1A -> 8A = 0.497091
1A -> 9A = -0.454336
1B -> 7B = -0.214555
1B -> 8B = 0.187367
1B -> 9B = 0.646850
-------------------------------------------------------------
Excitation n. 15: 23.270673 eV f = 0.0000 <S**2> = 0.9538
-------------------------------------------------------------
1A -> 6A = 0.190710
1A -> 8A = 0.469032
1A -> 9A = 0.492863
1B -> 6B = -0.191636
1B -> 8B = 0.649563
1B -> 9B = -0.202417
-------------------------------------------------------------
Excitation n. 16: 23.270673 eV f = 0.0000 <S**2> = 0.9538
-------------------------------------------------------------
1A -> 7A = -0.190710
1A -> 8A = 0.492863
1A -> 9A = -0.469032
1B -> 7B = 0.191636
1B -> 8B = -0.202417
1B -> 9B = -0.649563
-------------------------------------------------------------
Excitation n. 17: 26.447028 eV f = 0.0000 <S**2> = 1.1012
-------------------------------------------------------------
1A -> 5A = -0.158915
1A -> 10A = 0.682145
1B -> 5B = -0.158915
1B -> 10B = 0.682145
-------------------------------------------------------------
Excitation n. 18: 26.611691 eV f = 0.0389 <S**2> = 0.8884
-------------------------------------------------------------
1A -> 5A = 0.156368
1A -> 10A = -0.683284
1B -> 5B = -0.156368
1B -> 10B = 0.683284
-------------------------------------------------------------
Excitation n. 19: 33.248922 eV f = 0.0001 <S**2> = 1.0383
-------------------------------------------------------------
1A -> 11A = -0.680607
1A -> 12A = 0.167659
1B -> 11B = 0.680607
1B -> 12B = -0.167659
-------------------------------------------------------------
Excitation n. 20: 33.318900 eV f = 0.0000 <S**2> = 0.9668
-------------------------------------------------------------
1A -> 11A = 0.677061
1A -> 12A = -0.182512
1B -> 11B = 0.677061
1B -> 12B = -0.182512
Thomas-Reiche-Kuhn sum rule = 2.107736
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 17.957 seconds
Reference in New Issue Copy Permalink