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sfBSE/output/H2/CIS/h2_cis_quack_66.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
206 significant shell pairs computed in 0.000097 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.625446 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 7.0864729705
------------------
Nuclear repulsion energy = 0.1411139228
------------------
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 = 0.790 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7811584735 | -0.3879858742 | 1.000000 |
| 2 | -0.8690825752 | -0.4190272370 | 0.096149 |
| 3 | -0.9713293525 | -0.5431002600 | 0.063084 |
| 4 | -0.9965681838 | -0.5966669003 | 0.019283 |
| 5 | -0.9995103619 | -0.6141813722 | 0.006886 |
| 6 | -0.9998526680 | -0.6207111883 | 0.002786 |
| 7 | -0.9998971874 | -0.6232674634 | 0.001116 |
| 8 | -0.9999034854 | -0.6242779886 | 0.000445 |
| 9 | -0.9999044193 | -0.6246777121 | 0.000177 |
| 10 | -0.9999045610 | -0.6248356624 | 0.000070 |
| 11 | -0.9999045827 | -0.6248980069 | 0.000028 |
| 12 | -0.9999045861 | -0.6249225929 | 0.000011 |
| 13 | -0.9999045866 | -0.6249322821 | 0.000004 |
| 14 | -0.9999045866 | -0.6249360988 | 0.000002 |
| 15 | -0.9999045867 | -0.6249376017 | 0.000001 |
| 16 | -0.9999045867 | -0.6249381934 | 0.000000 |
| 17 | -0.9999045867 | -0.6249384263 | 0.000000 |
| 18 | -0.9999045867 | -0.6249385179 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2821594630 au
One-electron a energy: -0.6410797315 au
One-electron b energy: -0.6410797315 au
Kinetic energy: 0.9997325564 au
Kinetic a energy: 0.4998662782 au
Kinetic b energy: 0.4998662782 au
Potential energy: -2.2818920195 au
Potential a energy: -1.1409460097 au
Potential b energy: -1.1409460097 au
-------------------------------------------------
Two-electron energy: 0.1411409535 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1411409535 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7660794715 au
Hartree aa energy: 0.3124692590 au
Hartree ab energy: 0.1411409535 au
Hartree bb energy: 0.3124692590 au
Exchange energy: -0.6249385179 au
Exchange a energy: -0.3124692590 au
Exchange b energy: -0.3124692590 au
-------------------------------------------------
Electronic energy: -1.1410185095 au
Nuclear repulsion: 0.1411139228 au
UHF energy: -0.9999045867 au
-------------------------------------------------
UHF HOMO a energy: -13.604027 eV
UHF LUMO a energy: 1.243412 eV
UHF HOMOa-LUMOa gap: 14.847439 eV
-------------------------------------------------
UHF HOMO b energy: -13.604027 eV
UHF LUMO b energy: 1.243412 eV
UHF HOMOb-LUMOb gap : 14.847439 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235574
<S**2> (exact) : 0.000000
<S**2> : 0.999448
-------------------------------------------------
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 0.00355564 0.72250871 0.12067712 -0.02846328 0.00000000
2 -0.00014514 0.02093233 -0.02210000 0.35195644 0.00000000
3 -0.00274495 -0.78098744 0.13809809 -2.90260227 0.00000000
4 0.00075280 0.87138079 0.00396266 1.77067150 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01253475
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03615624
7 -0.00016060 0.00100305 -0.07522913 -0.00381525 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.04564277
9 0.00000000 0.00000000 0.00000000 0.00000000 0.13165563
10 0.00072707 -0.00363515 0.27349804 0.01385848 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02175812
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.06276083
13 -0.00013079 0.00180038 -0.13423009 -0.01539803 0.00000000
14 0.00002664 0.00891489 -0.00159245 0.02472620 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00003331
17 0.00002664 0.00891489 -0.00159245 0.02472620 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00009609
19 0.00006929 0.00889512 -0.00074406 0.02476991 0.00000000
20 0.00033450 0.07918001 -0.01477316 0.31714306 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013510
23 0.00033450 0.07918001 -0.01477316 0.31714306 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00038970
25 0.00021949 0.07928129 -0.01922597 0.31665296 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.01842436
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376703
28 -0.00011214 0.00065226 -0.04919016 -0.00226695 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.00823963
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00824718
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.05314469
33 -0.00011214 0.00065226 -0.04919016 -0.00226695 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02378882
35 -0.00026164 0.00146212 -0.11011960 -0.00505735 0.00000000
36 1.01079991 -0.03868545 -0.05967600 -0.06202904 0.00000000
37 -0.00496117 0.00728773 -0.23253865 -0.06013040 0.00000000
38 -0.00758026 -0.10885349 2.51801156 0.56951782 0.00000000
39 -0.00271234 0.07464997 -1.95689610 -0.44900424 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.23932214
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.69031975
42 0.00001690 -0.02105847 -0.00051817 -0.18556956 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.86390101
44 0.00000000 0.00000000 0.00000000 0.00000000 2.49190448
45 -0.00006203 0.07537815 0.00183250 0.66962767 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.49013270
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.41377759
48 0.00000979 -0.04047118 -0.00145210 -0.36501706 0.00000000
49 0.00072003 0.00127361 -0.02319909 -0.00443605 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000132
52 0.00072003 0.00127361 -0.02319909 -0.00443605 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000381
54 0.00071995 0.00099964 -0.02318835 -0.00559563 0.00000000
55 0.00093952 0.01107381 -0.26647364 -0.06280838 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000520
58 0.00093952 0.01107381 -0.26647364 -0.06280838 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00001499
60 0.00094087 0.01278056 -0.26648537 -0.05653457 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.34828605
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.44928145
63 0.00001172 -0.01370830 -0.00033090 -0.12090082 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.15575826
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.15575861
67 0.00000000 0.00000000 0.00000000 0.00000000 -1.00462387
68 0.00001172 -0.01370830 -0.00033090 -0.12090082 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.44928248
70 0.00002602 -0.03070470 -0.00073560 -0.27055329 0.00000000
6 7 8 9 10
1 0.00000000 0.03266030 0.00000000 0.00000000 0.05096630
2 0.00000000 -0.09154697 0.00000000 0.00000000 -0.04328376
3 0.00000000 0.79650519 0.00000000 0.00000000 0.34113024
4 0.00000000 -0.59555488 0.00000000 0.00000000 -0.32903152
5 0.03615624 0.00000000 0.13830551 0.78267085 0.00000000
6 -0.01253475 0.00000000 0.78267085 -0.13830551 0.00000000
7 0.00000000 0.37342184 0.00000000 0.00000000 -0.68777423
8 -0.13165563 0.00000000 -0.50374918 -2.85071644 0.00000000
9 0.04564277 0.00000000 -2.85071644 0.50374918 0.00000000
10 0.00000000 -1.36000616 0.00000000 0.00000000 2.50503678
11 0.06276083 0.00000000 0.26957063 1.52550012 0.00000000
12 -0.02175812 0.00000000 1.52550012 -0.26957063 0.00000000
13 0.00000000 0.65754157 0.00000000 0.00000000 -1.39234644
14 0.00000000 -0.00573753 0.00000000 0.00000000 -0.00130994
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00009609 0.00000000 0.00000071 0.00000402 0.00000000
17 0.00000000 -0.00573753 0.00000000 0.00000000 -0.00130994
18 0.00003331 0.00000000 0.00000402 -0.00000071 0.00000000
19 0.00000000 -0.00692470 0.00000000 0.00000000 -0.00239597
20 0.00000000 -0.08111356 0.00000000 0.00000000 -0.03036674
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00038970 0.00000000 -0.00000309 -0.00001751 0.00000000
23 0.00000000 -0.08111356 0.00000000 0.00000000 -0.03036674
24 -0.00013510 0.00000000 -0.00001751 0.00000309 0.00000000
25 0.00000000 -0.07625888 0.00000000 0.00000000 -0.02550823
26 0.05314469 0.00000000 0.20174863 1.14169543 0.00000000
27 -0.00823963 0.00000000 0.51058172 -0.09022473 0.00000000
28 0.00000000 0.24512437 0.00000000 0.00000000 -0.44762846
29 0.02376703 0.00000000 0.09022473 0.51058172 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.02378882 0.00000000 0.09022461 0.51058106 0.00000000
32 -0.01842436 0.00000000 1.14169543 -0.20174863 0.00000000
33 0.00000000 0.24512437 0.00000000 0.00000000 -0.44762846
34 -0.00824718 0.00000000 0.51058106 -0.09022461 0.00000000
35 0.00000000 0.54838951 0.00000000 0.00000000 -1.00070546
36 0.00000000 0.01591076 0.00000000 0.00000000 -0.11190024
37 0.00000000 0.00714617 0.00000000 0.00000000 0.01095328
38 0.00000000 0.00377099 0.00000000 0.00000000 -0.21802371
39 0.00000000 -0.01539109 0.00000000 0.00000000 0.38856636
40 0.69031975 0.00000000 -0.00417816 -0.02364419 0.00000000
41 -0.23932214 0.00000000 -0.02364419 0.00417816 0.00000000
42 0.00000000 -0.66000375 0.00000000 0.00000000 -0.22701576
43 -2.49190448 0.00000000 0.01503243 0.08506851 0.00000000
44 0.86390101 0.00000000 0.08506851 -0.01503243 0.00000000
45 0.00000000 2.38323024 0.00000000 0.00000000 0.81603346
46 1.41377759 0.00000000 -0.01026197 -0.05807250 0.00000000
47 -0.49013270 0.00000000 -0.05807250 0.01026197 0.00000000
48 0.00000000 -1.33191971 0.00000000 0.00000000 -0.56921253
49 0.00000000 -0.00041510 0.00000000 0.00000000 0.00002297
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000381 0.00000000 0.00001940 0.00010980 0.00000000
52 0.00000000 -0.00041510 0.00000000 0.00000000 0.00002297
53 -0.00000132 0.00000000 0.00010980 -0.00001940 0.00000000
54 0.00000000 -0.00035339 0.00000000 0.00000000 0.00184847
55 0.00000000 0.00079202 0.00000000 0.00000000 0.01200343
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00001499 0.00000000 -0.00008221 -0.00046522 0.00000000
58 0.00000000 0.00079202 0.00000000 0.00000000 0.01200343
59 0.00000520 0.00000000 -0.00046522 0.00008221 0.00000000
60 0.00000000 -0.00005792 0.00000000 0.00000000 0.00383452
61 1.00462387 0.00000000 -0.00599619 -0.03393243 0.00000000
62 -0.15575826 0.00000000 -0.01517504 0.00268158 0.00000000
63 0.00000000 -0.43003911 0.00000000 0.00000000 -0.14566706
64 0.44928145 0.00000000 -0.00268158 -0.01517504 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.44928248 0.00000000 -0.00267715 -0.01514999 0.00000000
67 -0.34828605 0.00000000 -0.03393243 0.00599619 0.00000000
68 0.00000000 -0.43003911 0.00000000 0.00000000 -0.14566706
69 -0.15575861 0.00000000 -0.01514999 0.00267715 0.00000000
70 0.00000000 -0.96161187 0.00000000 0.00000000 -0.32532144
11 12 13 14 15
1 0.07786294 2.99271442 -0.11452506 0.00000000 0.00000000
2 0.05403705 1.29031416 -0.09945224 0.00000000 0.00000000
3 -0.28518323 -6.70748700 0.42647109 0.00000000 0.00000000
4 0.15622203 0.60554445 -0.15169914 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.14183468 0.01695830
6 0.00000000 0.00000000 0.00000000 -0.01695830 -0.14183468
7 0.01871073 -0.01516611 1.07399182 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.53378010 -0.06382080
9 0.00000000 0.00000000 0.00000000 0.06382080 0.53378010
10 -0.06488247 0.05627983 -4.04004037 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.09370363 0.01120357
12 0.00000000 0.00000000 0.00000000 -0.01120357 -0.09370363
13 0.12015763 0.00503647 0.70157266 0.00000000 0.00000000
14 0.00006674 0.06285495 -0.00009647 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00053469 -0.00006393
17 0.00006674 0.06285495 -0.00009647 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00006393 0.00053469
19 0.00449544 0.06347271 -0.00591908 0.00000000 0.00000000
20 0.04302514 1.00391304 -0.06250189 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00327158 0.00039116
23 0.04302514 1.00391304 -0.06250189 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00039116 -0.00327158
25 0.01902372 1.00070931 -0.02714856 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.21012992 0.02512394
27 0.00000000 0.00000000 0.00000000 -0.01123577 -0.09397296
28 0.01133250 -0.01042699 0.71179739 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.09397296 0.01123577
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.09401404 0.01124068
32 0.00000000 0.00000000 0.00000000 -0.02512394 -0.21012992
33 0.01133250 -0.01042699 0.71179739 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.01124068 -0.09401404
35 0.02468664 -0.02341162 1.59210093 0.00000000 0.00000000
36 -2.89913815 0.06647668 -0.03860663 0.00000000 0.00000000
37 -1.31765550 0.01076730 -0.01878564 0.00000000 0.00000000
38 6.80803331 -0.05589211 0.11364912 0.00000000 0.00000000
39 -0.75120363 -0.10923382 -0.03065079 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -2.23341836 0.26703608
41 0.00000000 0.00000000 0.00000000 -0.26703608 -2.23341836
42 -0.01823265 -0.01882176 -1.99439345 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 8.48082388 -1.01399990
44 0.00000000 0.00000000 0.00000000 1.01399990 8.48082388
45 0.06872359 0.07683686 7.56644892 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.61895223 0.19356815
47 0.00000000 0.00000000 0.00000000 -0.19356815 -1.61895223
48 0.01019269 0.07110594 -1.43580365 0.00000000 0.00000000
49 -0.06025571 0.00321073 -0.00102345 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00003875 0.00000463
52 -0.06025571 0.00321073 -0.00102345 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00000463 -0.00003875
54 -0.06117522 -0.00184153 -0.00132716 0.00000000 0.00000000
55 -0.97437657 0.00439129 -0.01475111 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00025345 -0.00003030
58 -0.97437657 0.00439129 -0.01475111 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00003030 0.00025345
60 -0.96950168 0.03320673 -0.01361207 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -3.30054949 0.39462638
62 0.00000000 0.00000000 0.00000000 -0.17648228 -1.47605060
63 -0.01259933 -0.01337239 -1.31896412 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.47605060 0.17648228
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.47605331 0.17648261
67 0.00000000 0.00000000 0.00000000 -0.39462638 -3.30054949
68 -0.01259933 -0.01337239 -1.31896412 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.17648261 -1.47605331
70 -0.02832161 -0.03061032 -2.94934672 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.06379026 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09401689 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.32303071 0.00000000 0.00000000
4 0.00000000 0.00000000 0.14555817 0.00000000 0.00000000
5 2.27893191 -0.11460717 0.00000000 0.00000000 0.00000000
6 -0.11460717 -2.27893191 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 2.01251273 0.00000000 0.00000000
8 -8.60941785 0.43296641 0.00000000 0.00000000 0.00000000
9 0.43296641 8.60941785 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.61786859 0.00000000 0.00000000
11 1.59256700 -0.08008997 0.00000000 0.00000000 0.00000000
12 -0.08008997 -1.59256700 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.45420698 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00385357 -0.00000482 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000001 0.00000556
16 0.00003967 -0.00000199 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00385357 0.00000482 -0.00000001
18 -0.00000199 -0.00003967 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00806627 0.00000000 0.00000000
20 0.00000000 0.00000000 0.05961596 0.00003374 -0.00000004
21 0.00000000 0.00000000 0.00000000 -0.00000005 -0.00003895
22 -0.00024429 0.00001229 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.05961596 -0.00003374 0.00000004
24 0.00001229 0.00024429 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.01861264 0.00000000 0.00000000
26 3.36438395 -0.16919440 0.00000000 0.00000000 0.00000000
27 -0.07566603 -1.50459824 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.32642437 0.00000005 0.00000000
29 1.50459824 -0.07566603 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000006
31 1.50459581 -0.07566591 0.00000000 0.00000000 0.00000000
32 -0.16919440 -3.36438395 0.00000000 0.00000000 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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56 57 58 59 60
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30 -0.00000005 -0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00000000 -0.00000004 0.00000000 0.00000000 -0.00376031
34 0.00000000 0.00000000 -0.00011496 -0.00027031 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03156588
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01546201
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00461428
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01698388
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00732768
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.01886744
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47 0.00000000 0.00000000 0.00000011 0.00000026 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00524371
49 -0.00389290 1.05949320 -0.00000000 -0.00000000 0.61125386
50 -1.22339737 -0.00449513 0.00000001 -0.00000000 0.00000000
51 -0.00000002 -0.00000000 -1.12582521 0.47878869 0.00000000
52 0.00389290 -1.05949320 0.00000000 0.00000000 0.61125387
53 0.00000000 0.00000001 0.47878869 1.12582521 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22387995
55 0.00188804 -0.51385134 0.00000000 0.00000000 -0.29614745
56 0.59334442 0.00218013 -0.00000001 0.00000000 0.00000000
57 0.00000001 0.00000000 0.54602209 -0.23221118 0.00000000
58 -0.00188804 0.51385134 -0.00000000 -0.00000000 -0.29614745
59 -0.00000000 -0.00000000 -0.23221118 -0.54602209 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59456283
61 0.00000000 0.00000000 0.00000820 -0.00000349 0.00000000
62 0.00000000 0.00000000 -0.00000156 -0.00000367 0.00000000
63 0.00000000 -0.00000134 0.00000000 0.00000000 -0.00293492
64 0.00000000 0.00000000 0.00000367 -0.00000156 0.00000000
65 0.00000155 0.00000001 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000632 -0.00000269 0.00000000
67 0.00000000 0.00000000 -0.00000349 -0.00000820 0.00000000
68 -0.00000000 0.00000134 0.00000000 0.00000000 -0.00293492
69 0.00000000 0.00000000 -0.00000269 -0.00000632 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00691462
61 62 63 64 65
1 14.80895458 0.10385890 0.00000000 0.00000000 -0.16092978
2 -3.34861816 -0.01835685 0.00000000 0.00000000 0.03869960
3 -9.79425692 -0.08753441 0.00000000 0.00000000 0.10516062
4 -3.91641025 -0.00665297 0.00000000 0.00000000 0.05921607
5 0.00000000 0.00000000 1.37218579 0.06616980 0.00000000
6 0.00000000 0.00000000 -0.06616980 1.37218579 0.00000000
7 -0.04632289 -1.03366572 0.00000000 0.00000000 0.65251161
8 0.00000000 0.00000000 -9.06261255 -0.43701901 0.00000000
9 0.00000000 0.00000000 0.43701901 -9.06261255 0.00000000
10 0.32924313 6.93911681 0.00000000 0.00000000 -4.22717254
11 0.00000000 0.00000000 0.67094921 0.03235464 0.00000000
12 0.00000000 0.00000000 -0.03235464 0.67094921 0.00000000
13 -0.02121628 -0.49490302 0.00000000 0.00000000 0.33357918
14 -0.58691547 -0.00118150 0.00000000 0.00000000 0.00913919
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00001829 0.00000088 0.00000000
17 -0.58691547 -0.00118150 0.00000000 0.00000000 0.00913919
18 0.00000000 0.00000000 -0.00000088 0.00001829 0.00000000
19 -0.58815813 -0.01105355 0.00000000 0.00000000 -0.00428493
20 0.96985082 0.00555991 0.00000000 0.00000000 -0.01626704
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00001464 -0.00000071 0.00000000
23 0.96985082 0.00555991 0.00000000 0.00000000 -0.01626704
24 0.00000000 0.00000000 0.00000071 -0.00001464 0.00000000
25 0.97094471 0.01447079 0.00000000 0.00000000 -0.00372043
26 0.00000000 0.00000000 5.08090446 0.24501233 0.00000000
27 0.00000000 0.00000000 -0.10957285 2.27224955 0.00000000
28 -0.08397818 -1.74737162 0.00000000 0.00000000 1.05315982
29 0.00000000 0.00000000 2.27224955 0.10957285 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 2.27224747 0.10957275 0.00000000
32 0.00000000 0.00000000 -0.24501233 5.08090446 0.00000000
33 -0.08397818 -1.74737162 0.00000000 0.00000000 1.05315982
34 0.00000000 0.00000000 -0.10957275 2.27224747 0.00000000
35 -0.18759279 -3.90567844 0.00000000 0.00000000 2.35722633
36 0.25999977 -8.48790818 0.00000000 0.00000000 -11.96843915
37 -0.06988746 1.95159673 0.00000000 0.00000000 2.67690832
38 -0.14683620 5.52806790 0.00000000 0.00000000 7.94938168
39 -0.10126528 2.28381283 0.00000000 0.00000000 3.14290038
40 0.00000000 0.00000000 0.06294565 0.00303538 0.00000000
41 0.00000000 0.00000000 -0.00303538 0.06294565 0.00000000
42 -0.09093236 0.32798046 0.00000000 0.00000000 -0.47672989
43 0.00000000 0.00000000 -0.43734580 -0.02108977 0.00000000
44 0.00000000 0.00000000 0.02108977 -0.43734580 0.00000000
45 0.76630613 -2.31264591 0.00000000 0.00000000 3.29311996
46 0.00000000 0.00000000 0.03044882 0.00146831 0.00000000
47 0.00000000 0.00000000 -0.00146831 0.03044882 0.00000000
48 -0.02584821 0.15786510 0.00000000 0.00000000 -0.23033502
49 -0.01376098 0.33235673 0.00000000 0.00000000 0.47918160
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00042477 -0.00002048 0.00000000
52 -0.01376098 0.33235673 0.00000000 0.00000000 0.47918160
53 0.00000000 0.00000000 0.00002048 -0.00042477 0.00000000
54 0.00489784 0.32891966 0.00000000 0.00000000 0.48308750
55 0.02062369 -0.53961965 0.00000000 0.00000000 -0.78424938
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00033541 0.00001617 0.00000000
58 0.02062369 -0.53961965 0.00000000 0.00000000 -0.78424938
59 0.00000000 0.00000000 -0.00001617 0.00033541 0.00000000
60 0.00390430 -0.53700320 0.00000000 0.00000000 -0.78740747
61 0.00000000 0.00000000 0.24761544 0.01194056 0.00000000
62 0.00000000 0.00000000 -0.00533998 0.11073699 0.00000000
63 -0.20366992 0.58738186 0.00000000 0.00000000 -0.83301832
64 0.00000000 0.00000000 0.11073699 0.00533998 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.11068829 0.00533763 0.00000000
67 0.00000000 0.00000000 -0.01194056 0.24761544 0.00000000
68 -0.20366992 0.58738186 0.00000000 0.00000000 -0.83301832
69 0.00000000 0.00000000 -0.00533763 0.11068829 0.00000000
70 -0.45246495 1.31306966 0.00000000 0.00000000 -1.86220878
66 67 68 69 70
1 0.00000000 0.00000000 -1.56119900 57.54113274 50.60288007
2 0.00000000 0.00000000 0.28350694 -27.89724271 -24.50931148
3 0.00000000 0.00000000 1.16358678 -33.89282861 -29.89557691
4 0.00000000 0.00000000 0.34353462 -16.21932339 -14.15553191
5 0.07344866 -0.01738276 0.00000000 0.00000000 0.00000000
6 0.01738276 0.07344866 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.67615666 -0.04676288 0.09890277
8 -0.46742707 0.11062385 0.00000000 0.00000000 0.00000000
9 -0.11062385 -0.46742707 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 4.20911314 0.17253469 -0.36761474
11 0.03643522 -0.00862296 0.00000000 0.00000000 0.00000000
12 0.00862296 0.03643522 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.34296862 -0.04861887 0.08768335
14 0.00000000 0.00000000 0.07264753 3.72712979 3.28088212
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00039431 0.00009332 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.07264753 3.72712979 3.28088212
18 -0.00009332 -0.00039431 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.08351186 3.73439888 3.27031134
20 0.00000000 0.00000000 -0.12062263 3.48083761 3.06015500
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00031750 -0.00007514 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.12062263 3.48083761 3.06015500
24 0.00007514 0.00031750 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.13000362 3.46794331 3.07859897
26 0.25986888 -0.06150199 0.00000000 0.00000000 0.00000000
27 0.02750453 0.11621689 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.04015026 -0.03230046 0.07133376
29 0.11621689 -0.02750453 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.11626410 -0.02751570 0.00000000 0.00000000 0.00000000
32 0.06150199 0.25986888 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.04015026 -0.03230046 0.07133376
34 0.02751570 0.11626410 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.32738618 -0.07437764 0.16255295
36 0.00000000 0.00000000 2.44502233 50.46215201 -57.66791846
37 0.00000000 0.00000000 -0.49814502 -24.46772984 27.93410476
38 0.00000000 0.00000000 -1.70921876 -29.71082920 34.05549881
39 0.00000000 0.00000000 -0.59691698 -14.23816054 16.14803895
40 -1.31982442 0.31235688 0.00000000 0.00000000 0.00000000
41 -0.31235688 -1.31982442 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.24901474 0.05926783 0.09198253
43 8.77872496 -2.07762116 0.00000000 0.00000000 0.00000000
44 2.07762116 8.77872496 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.12848019 -0.21903997 -0.34208456
46 -0.64925288 0.15365575 0.00000000 0.00000000 0.00000000
47 -0.15365575 -0.64925288 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.62359856 0.05964047 0.08061198
49 0.00000000 0.00000000 -0.10630844 3.26799198 -3.73825983
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00002315 0.00000548 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.10630844 3.26799198 -3.73825983
53 -0.00000548 -0.00002315 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11472938 3.27658773 -3.72871539
55 0.00000000 0.00000000 0.17204896 3.05240919 -3.48717766
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00001835 -0.00000434 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17204896 3.05240919 -3.48717766
59 0.00000434 0.00001835 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.17934311 3.03721342 -3.50379097
61 -4.92452535 1.16546516 0.00000000 0.00000000 0.00000000
62 -0.52121186 -2.20231469 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.02856862 0.04133624 0.06653585
64 -2.20231469 0.52121186 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -2.20231743 0.52121251 0.00000000 0.00000000 0.00000000
67 -1.16546516 -4.92452535 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.02856862 0.04133624 0.06653585
69 -0.52121251 -2.20231743 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.53722807 0.09496316 0.15151979
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993878
2 0.04569455
3 0.24344932
4 0.35093691
5 0.47824194
6 0.47824194
7 0.48168170
8 0.54478063
9 0.54478063
10 0.57044101
11 1.12778354
12 1.22187010
13 1.81220917
14 1.82528794
15 1.82528794
16 1.89469461
17 1.89469461
18 1.93284857
19 2.06814395
20 2.06814395
21 2.06814927
22 2.06814927
23 2.07113491
24 2.11292909
25 2.11292909
26 2.11292957
27 2.11292957
28 2.11546322
29 3.05837503
30 3.13405064
31 4.41103406
32 4.43040434
33 4.43040434
34 4.47940438
35 4.47940438
36 4.52478299
37 6.05501136
38 6.05501136
39 6.05501240
40 6.05501240
41 6.05501280
42 6.05501280
43 6.05508615
44 6.08671564
45 6.08671564
46 6.08671656
47 6.08671656
48 6.08671664
49 6.08671664
50 6.08678842
51 8.12085157
52 8.12085157
53 8.12085281
54 8.12085281
55 8.12195012
56 8.16499577
57 8.16499577
58 8.16499647
59 8.16499647
60 8.16607615
61 9.63938635
62 9.68806369
63 9.70007180
64 9.70007180
65 9.70744651
66 9.74333849
67 9.74333849
68 9.76443143
69 22.38880411
70 22.48094850
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993878
2 0.04569455
3 0.24344932
4 0.35093691
5 0.47824194
6 0.47824194
7 0.48168170
8 0.54478063
9 0.54478063
10 0.57044101
11 1.12778354
12 1.22187010
13 1.81220917
14 1.82528794
15 1.82528794
16 1.89469461
17 1.89469461
18 1.93284857
19 2.06814395
20 2.06814395
21 2.06814927
22 2.06814927
23 2.07113491
24 2.11292909
25 2.11292909
26 2.11292957
27 2.11292957
28 2.11546322
29 3.05837503
30 3.13405064
31 4.41103406
32 4.43040434
33 4.43040434
34 4.47940438
35 4.47940438
36 4.52478299
37 6.05501136
38 6.05501136
39 6.05501240
40 6.05501240
41 6.05501280
42 6.05501280
43 6.05508615
44 6.08671564
45 6.08671564
46 6.08671656
47 6.08671656
48 6.08671664
49 6.08671664
50 6.08678842
51 8.12085157
52 8.12085157
53 8.12085281
54 8.12085281
55 8.12195012
56 8.16499577
57 8.16499577
58 8.16499647
59 8.16499647
60 8.16607615
61 9.63938635
62 9.68806369
63 9.70007180
64 9.70007180
65 9.70744651
66 9.74333849
67 9.74333849
68 9.76443143
69 22.38880411
70 22.48094850
Total CPU time for UHF = 1.423 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.523 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.396634 | 10.792964 |
| 2 | 0.396830 | 10.798299 |
| 3 | 0.473967 | 12.897310 |
| 4 | 0.474814 | 12.920335 |
| 5 | 0.587312 | 15.981580 |
| 6 | 0.596507 | 16.231778 |
| 7 | 0.596801 | 16.239775 |
| 8 | 0.596801 | 16.239775 |
| 9 | 0.601839 | 16.376871 |
| 10 | 0.601839 | 16.376871 |
| 11 | 0.737430 | 20.066493 |
| 12 | 0.737769 | 20.075723 |
| 13 | 0.905463 | 24.638911 |
| 14 | 0.905855 | 24.649578 |
| 15 | 0.906681 | 24.672044 |
| 16 | 0.906681 | 24.672044 |
| 17 | 0.906698 | 24.672513 |
| 18 | 0.906698 | 24.672513 |
| 19 | 1.228837 | 33.438346 |
| 20 | 1.228849 | 33.438680 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.348687 0.121583 0.032165
3 -0.000000 -0.000000 0.176417 0.031123 0.009834
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 -0.000000 1.265835 1.602339 0.627382
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 0.283557 -1.305794 -0.000000 1.785503 0.716390
10 1.305794 0.283557 0.000000 1.785503 0.716390
11 -0.000000 0.000000 0.263743 0.069561 0.034197
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.000000 0.000000 0.000000 0.000000 0.000000
14 -0.000000 0.000000 0.021299 0.000454 0.000274
15 -0.008393 -0.011685 -0.000000 0.000207 0.000125
16 0.011685 -0.008393 0.000000 0.000207 0.000125
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
18 0.000000 -0.000000 -0.000000 0.000000 0.000000
19 0.000000 -0.000000 0.000000 0.000000 0.000000
20 0.000000 -0.000000 -0.010614 0.000113 0.000092
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.792964 eV f = 0.0000 <S**2> = 0.3095
-------------------------------------------------------------
1A -> 2A = -0.684079
1A -> 3A = 0.170598
1B -> 2B = -0.684079
1B -> 3B = 0.170598
-------------------------------------------------------------
Excitation n. 2: 10.798299 eV f = 0.0322 <S**2> = 0.3201
-------------------------------------------------------------
1A -> 2A = 0.685765
1A -> 3A = -0.160225
1B -> 2B = -0.685765
1B -> 3B = 0.160225
-------------------------------------------------------------
Excitation n. 3: 12.897310 eV f = 0.0098 <S**2> = 0.9126
-------------------------------------------------------------
1A -> 2A = -0.155535
1A -> 3A = -0.682184
1B -> 2B = 0.155535
1B -> 3B = 0.682184
-------------------------------------------------------------
Excitation n. 4: 12.920335 eV f = 0.0000 <S**2> = 0.9114
-------------------------------------------------------------
1A -> 2A = 0.167444
1A -> 3A = 0.679928
1B -> 2B = 0.167444
1B -> 3B = 0.679928
-------------------------------------------------------------
Excitation n. 5: 15.981580 eV f = 0.6274 <S**2> = 0.9375
-------------------------------------------------------------
1A -> 4A = -0.392187
1A -> 7A = -0.548384
1A -> 10A = -0.193430
1B -> 4B = -0.392187
1B -> 7B = -0.548384
1B -> 10B = -0.193430
-------------------------------------------------------------
Excitation n. 6: 16.231778 eV f = 0.0000 <S**2> = 0.9372
-------------------------------------------------------------
1A -> 4A = 0.400208
1A -> 7A = 0.543697
1A -> 10A = 0.195205
1B -> 4B = -0.400208
1B -> 7B = -0.543697
1B -> 10B = -0.195205
-------------------------------------------------------------
Excitation n. 7: 16.239775 eV f = 0.0000 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 5A = -0.611073
1A -> 6A = -0.353248
1B -> 5B = -0.699674
-------------------------------------------------------------
Excitation n. 8: 16.239775 eV f = 0.0000 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 5A = -0.353248
1A -> 6A = 0.611073
1B -> 6B = -0.699674
-------------------------------------------------------------
Excitation n. 9: 16.376871 eV f = 0.7164 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 5A = 0.602553
1A -> 6A = 0.367400
1B -> 5B = -0.701559
-------------------------------------------------------------
Excitation n. 10: 16.376871 eV f = 0.7164 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 5A = -0.367400
1A -> 6A = 0.602553
1B -> 6B = 0.701559
-------------------------------------------------------------
Excitation n. 11: 20.066493 eV f = 0.0342 <S**2> = 0.8512
-------------------------------------------------------------
1A -> 4A = 0.585101
1A -> 7A = -0.379302
1A -> 10A = -0.108683
1B -> 4B = 0.585101
1B -> 7B = -0.379302
1B -> 10B = -0.108683
-------------------------------------------------------------
Excitation n. 12: 20.075723 eV f = 0.0000 <S**2> = 0.8551
-------------------------------------------------------------
1A -> 4A = -0.579809
1A -> 7A = 0.385797
1A -> 10A = 0.113461
1B -> 4B = 0.579809
1B -> 7B = -0.385797
1B -> 10B = -0.113461
-------------------------------------------------------------
Excitation n. 13: 24.638911 eV f = 0.0000 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 7A = -0.222457
1A -> 10A = 0.667260
1B -> 7B = 0.222457
1B -> 10B = -0.667260
-------------------------------------------------------------
Excitation n. 14: 24.649578 eV f = 0.0003 <S**2> = 0.9918
-------------------------------------------------------------
1A -> 7A = 0.218124
1A -> 10A = -0.668635
1B -> 7B = 0.218124
1B -> 10B = -0.668635
-------------------------------------------------------------
Excitation n. 15: 24.672044 eV f = 0.0001 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 8A = -0.636899
1A -> 9A = -0.306089
1B -> 8B = -0.431143
1B -> 9B = 0.559863
-------------------------------------------------------------
Excitation n. 16: 24.672044 eV f = 0.0001 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 8A = -0.306089
1A -> 9A = 0.636899
1B -> 8B = 0.559863
1B -> 9B = 0.431143
-------------------------------------------------------------
Excitation n. 17: 24.672513 eV f = 0.0000 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 8A = -0.406294
1A -> 9A = -0.578278
1B -> 8B = 0.649779
1B -> 9B = -0.277969
-------------------------------------------------------------
Excitation n. 18: 24.672513 eV f = 0.0000 <S**2> = 0.9995
-------------------------------------------------------------
1A -> 8A = -0.578278
1A -> 9A = 0.406294
1B -> 8B = -0.277969
1B -> 9B = -0.649779
-------------------------------------------------------------
Excitation n. 19: 33.438346 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 11A = 0.702020
1B -> 11B = 0.702020
-------------------------------------------------------------
Excitation n. 20: 33.438680 eV f = 0.0001 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 11A = 0.702005
1B -> 11B = -0.702005
Thomas-Reiche-Kuhn sum rule = 2.136976
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.744 seconds
Reference in New Issue Copy Permalink