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sfBSE/output/H2/CIS/h2_cis_quack_21.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000114 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 4.317561 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 2.8345891882
------------------
Nuclear repulsion energy = 0.3527848071
------------------
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 = 1.165 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9713644114 | -0.5561635362 | 1.000000 |
| 2 | -1.0059591092 | -0.5021964695 | 0.019055 |
| 3 | -1.0086595145 | -0.4931070360 | 0.012989 |
| 4 | -1.0100575061 | -0.4948069436 | 0.013264 |
| 5 | -1.0116274995 | -0.4998816795 | 0.014248 |
| 6 | -1.0133963412 | -0.5066406970 | 0.014847 |
| 7 | -1.0152620409 | -0.5145203328 | 0.014904 |
| 8 | -1.0170821853 | -0.5230754390 | 0.014371 |
| 9 | -1.0187153608 | -0.5318059723 | 0.013286 |
| 10 | -1.0200620172 | -0.5402066572 | 0.011776 |
| 11 | -1.0210863825 | -0.5478625182 | 0.010038 |
| 12 | -1.0218107267 | -0.5545132452 | 0.008271 |
| 13 | -1.0222916084 | -0.5600620050 | 0.006622 |
| 14 | -1.0225945605 | -0.5645418234 | 0.005181 |
| 15 | -1.0227775393 | -0.5680660777 | 0.003981 |
| 16 | -1.0228844610 | -0.5707836601 | 0.003016 |
| 17 | -1.0229453700 | -0.5728476000 | 0.002261 |
| 18 | -1.0229794045 | -0.5743973341 | 0.001681 |
| 19 | -1.0229981490 | -0.5755511359 | 0.001243 |
| 20 | -1.0230083622 | -0.5764047854 | 0.000915 |
| 21 | -1.0230138829 | -0.5770334541 | 0.000671 |
| 22 | -1.0230168497 | -0.5774948694 | 0.000491 |
| 23 | -1.0230184371 | -0.5778326891 | 0.000359 |
| 24 | -1.0230192839 | -0.5780795719 | 0.000262 |
| 25 | -1.0230197345 | -0.5782597584 | 0.000191 |
| 26 | -1.0230199740 | -0.5783911401 | 0.000139 |
| 27 | -1.0230201010 | -0.5784868688 | 0.000101 |
| 28 | -1.0230201684 | -0.5785565841 | 0.000074 |
| 29 | -1.0230202041 | -0.5786073359 | 0.000054 |
| 30 | -1.0230202230 | -0.5786442725 | 0.000039 |
| 31 | -1.0230202330 | -0.5786711494 | 0.000028 |
| 32 | -1.0230202383 | -0.5786907034 | 0.000021 |
| 33 | -1.0230202411 | -0.5787049283 | 0.000015 |
| 34 | -1.0230202425 | -0.5787152756 | 0.000011 |
| 35 | -1.0230202433 | -0.5787228019 | 0.000008 |
| 36 | -1.0230202437 | -0.5787282762 | 0.000006 |
| 37 | -1.0230202440 | -0.5787322577 | 0.000004 |
| 38 | -1.0230202441 | -0.5787351534 | 0.000003 |
| 39 | -1.0230202441 | -0.5787372595 | 0.000002 |
| 40 | -1.0230202442 | -0.5787387912 | 0.000002 |
| 41 | -1.0230202442 | -0.5787399052 | 0.000001 |
| 42 | -1.0230202442 | -0.5787407154 | 0.000001 |
| 43 | -1.0230202442 | -0.5787413046 | 0.000001 |
| 44 | -1.0230202442 | -0.5787417331 | 0.000000 |
| 45 | -1.0230202442 | -0.5787420448 | 0.000000 |
| 46 | -1.0230202442 | -0.5787422714 | 0.000000 |
| 47 | -1.0230202442 | -0.5787424363 | 0.000000 |
| 48 | -1.0230202442 | -0.5787425561 | 0.000000 |
| 49 | -1.0230202442 | -0.5787426433 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7647488711 au
One-electron a energy: -0.8823744356 au
One-electron b energy: -0.8823744356 au
Kinetic energy: 0.9061116754 au
Kinetic a energy: 0.4530558377 au
Kinetic b energy: 0.4530558377 au
Potential energy: -2.6708605465 au
Potential a energy: -1.3354302732 au
Potential b energy: -1.3354302732 au
-------------------------------------------------
Two-electron energy: 0.3889438198 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.3889438198 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9676864631 au
Hartree aa energy: 0.2893713217 au
Hartree ab energy: 0.3889438198 au
Hartree bb energy: 0.2893713217 au
Exchange energy: -0.5787426433 au
Exchange a energy: -0.2893713217 au
Exchange b energy: -0.2893713217 au
-------------------------------------------------
Electronic energy: -1.3758050513 au
Nuclear repulsion: 0.3527848071 au
UHF energy: -1.0230202442 au
-------------------------------------------------
UHF HOMO a energy: -13.426930 eV
UHF LUMO a energy: 1.859696 eV
UHF HOMOa-LUMOa gap: 15.286626 eV
-------------------------------------------------
UHF HOMO b energy: -13.426930 eV
UHF LUMO b energy: 1.859696 eV
UHF HOMOb-LUMOb gap : 15.286626 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.818186
<S**2> (exact) : 0.000000
<S**2> : 0.576450
-------------------------------------------------
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 0.93903947 0.33364209 -0.09661328 0.14471148 0.00000000
2 -0.01043042 0.01905124 -0.23926327 -0.11679399 0.00000000
3 -0.01424859 -0.15860206 2.36590049 1.13026359 0.00000000
4 -0.00006398 0.68806474 -1.99592936 -1.62061634 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.18043222
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49589001
7 0.00210071 0.01537325 0.01933228 -0.15893355 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.64987749
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78608766
10 -0.00445344 -0.07417468 -0.06772567 0.57165281 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.35961800
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.98835441
13 0.01152300 -0.01820813 0.04079733 -0.29757484 0.00000000
14 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064782
17 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178043
19 0.00090228 0.00180029 -0.02061304 -0.00989278 0.00000000
20 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00416154
23 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01143735
25 0.00281057 0.01149128 -0.25106986 -0.09210853 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26254243
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32269020
28 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.11741254
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.11756898
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72155722
33 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32312014
35 0.00301049 0.02517052 0.03195815 -0.22940400 0.00000000
36 0.26138498 -0.72424754 -0.08808978 -0.11690206 0.00000000
37 -0.01944531 -0.02916000 -0.11548966 0.33615498 0.00000000
38 -0.05470590 0.72938600 1.01641317 -2.67221723 0.00000000
39 -0.03774645 -1.16690384 -0.18220990 2.41188807 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14609606
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.40152241
42 -0.00354430 0.02683472 -0.09270983 -0.07338533 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52963372
44 0.00000000 0.00000000 0.00000000 0.00000000 1.45561627
45 0.00243548 -0.10409381 0.34133244 0.26582999 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.26881497
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73879634
48 -0.01752192 0.03508847 -0.14247071 -0.13156242 0.00000000
49 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068415
52 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00188029
54 0.00120547 -0.00803176 -0.00828057 0.02174990 0.00000000
55 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00460546
58 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265740
60 0.00425754 -0.07067324 -0.12631428 0.27157225 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21332754
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26220031
63 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09540298
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09543067
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.58629772
68 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26227642
70 -0.00379822 0.03996599 -0.13827538 -0.10172002 0.00000000
6 7 8 9 10
1 0.00000000 -0.11575225 0.00000000 0.00000000 0.61940367
2 0.00000000 -0.08187127 0.00000000 0.00000000 -0.05980423
3 0.00000000 0.87939114 0.00000000 0.00000000 0.38752524
4 0.00000000 -0.35482597 0.00000000 0.00000000 1.01565397
5 0.49589001 0.00000000 0.16868246 -0.49830031 0.00000000
6 0.18043222 0.00000000 -0.49830031 -0.16868246 0.00000000
7 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561
8 -1.78608766 0.00000000 -0.61266934 1.80987004 0.00000000
9 -0.64987749 0.00000000 1.80987004 0.61266934 0.00000000
10 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461
11 0.98835441 0.00000000 0.38640643 -1.14147284 0.00000000
12 0.35961800 0.00000000 -1.14147284 -0.38640643 0.00000000
13 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249
14 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00178043 0.00000000 -0.00000979 0.00002893 0.00000000
17 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
18 0.00064782 0.00000000 0.00002893 0.00000979 0.00000000
19 0.00000000 -0.00978516 0.00000000 0.00000000 -0.00435685
20 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01143735 0.00000000 0.00027171 -0.00080265 0.00000000
23 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
24 -0.00416154 0.00000000 -0.00080265 -0.00027171 0.00000000
25 0.00000000 -0.07009584 0.00000000 0.00000000 0.11616110
26 0.72155722 0.00000000 0.24388867 -0.72046496 0.00000000
27 0.11741254 0.00000000 -0.32220173 -0.10907033 0.00000000
28 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
29 0.32269020 0.00000000 0.10907033 -0.32220173 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.32312014 0.00000000 0.10977062 -0.32427045 0.00000000
32 0.26254243 0.00000000 -0.72046496 -0.24388867 0.00000000
33 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
34 0.11756898 0.00000000 -0.32427045 -0.10977062 0.00000000
35 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074
36 0.00000000 -0.04323730 0.00000000 0.00000000 -0.39392240
37 0.00000000 -0.12743630 0.00000000 0.00000000 0.18629774
38 0.00000000 1.16383924 0.00000000 0.00000000 -0.94937692
39 0.00000000 -0.41052650 0.00000000 0.00000000 -0.95779360
40 0.40152241 0.00000000 -0.21559751 0.63689082 0.00000000
41 0.14609606 0.00000000 0.63689082 0.21559751 0.00000000
42 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176
43 -1.45561627 0.00000000 0.78702483 -2.32492891 0.00000000
44 -0.52963372 0.00000000 -2.32492891 -0.78702483 0.00000000
45 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786
46 0.73879634 0.00000000 -0.46222751 1.36545386 0.00000000
47 0.26881497 0.00000000 1.36545386 0.46222751 0.00000000
48 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484
49 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00188029 0.00000000 -0.00004254 0.00012567 0.00000000
52 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
53 -0.00068415 0.00000000 0.00012567 0.00004254 0.00000000
54 0.00000000 -0.01194834 0.00000000 0.00000000 0.00871257
55 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01265740 0.00000000 0.00081886 -0.00241897 0.00000000
58 0.00000000 -0.11243937 0.00000000 0.00000000 0.06712987
59 0.00460546 0.00000000 -0.00241897 -0.00081886 0.00000000
60 0.00000000 -0.09040777 0.00000000 0.00000000 -0.03541453
61 0.58629772 0.00000000 -0.31276652 0.92393517 0.00000000
62 0.09540298 0.00000000 0.41319637 0.13987344 0.00000000
63 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
64 0.26220031 0.00000000 -0.13987344 0.41319637 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.26227642 0.00000000 -0.14063868 0.41545695 0.00000000
67 0.21332754 0.00000000 0.92393517 0.31276652 0.00000000
68 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
69 0.09543067 0.00000000 0.41545695 0.14063868 0.00000000
70 0.00000000 0.76661123 0.00000000 0.00000000 1.15284024
11 12 13 14 15
1 2.61475169 -0.88435166 -0.26336394 0.00000000 0.00000000
2 1.40337854 -0.70837662 -0.08178845 0.00000000 0.00000000
3 -6.84832003 3.52077466 0.50731914 0.00000000 0.00000000
4 0.59142867 -0.50662955 -0.06321167 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.54612075 -0.26277595
6 0.00000000 0.00000000 0.00000000 -0.26277595 -1.54612075
7 -0.24287249 0.01401612 -1.47301311 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.86209873 0.99631194
9 0.00000000 0.00000000 0.00000000 0.99631194 5.86209873
10 0.93820346 -0.05388012 5.66821873 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.12293478 -0.19085201
12 0.00000000 0.00000000 0.00000000 -0.19085201 -1.12293478
13 -0.71827892 0.90155609 -1.25185310 0.00000000 0.00000000
14 0.05356861 -0.00918736 0.00757567 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03874636 -0.00658526
17 0.05356861 -0.00918736 0.00757567 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00658526 -0.03874636
19 0.05868587 -0.02951127 -0.01387055 0.00000000 0.00000000
20 0.96036866 -0.43818627 -0.08081012 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.30460547 0.05177021
23 0.96036866 -0.43818627 -0.08081012 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.05177021 0.30460547
25 0.95490795 -0.26646361 0.05746707 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.28505457 -0.38836384
27 0.00000000 0.00000000 0.00000000 -0.17368159 -1.02190747
28 -0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.02190747 -0.17368159
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.02011966 -0.17337773
32 0.00000000 0.00000000 0.00000000 -0.38836384 -2.28505457
33 -0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.17337773 -1.02011966
35 -0.36064769 0.01104472 -2.22337709 0.00000000 0.00000000
36 1.04565022 2.67292554 -0.32367312 0.00000000 0.00000000
37 0.30779414 1.51599838 -0.13029693 0.00000000 0.00000000
38 -1.43824383 -7.45118348 0.71167900 0.00000000 0.00000000
39 0.01335736 0.74165797 -0.00969130 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.19138442 -0.20248559
41 0.00000000 0.00000000 0.00000000 -0.20248559 -1.19138442
42 0.03361190 0.19458448 1.37143892 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -4.49247452 0.76353303
44 0.00000000 0.00000000 0.00000000 0.76353303 4.49247452
45 -0.14220056 -0.75794151 -5.25317899 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.80061885 -0.13607177
47 0.00000000 0.00000000 0.00000000 -0.13607177 -0.80061885
48 -0.55350347 1.02818074 1.05377960 0.00000000 0.00000000
49 0.02833480 0.05020346 0.00799614 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.03828247 0.00650642
52 0.02833480 0.05020346 0.00799614 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00650642 0.03828247
54 0.01347100 0.06561573 -0.01679278 0.00000000 0.00000000
55 0.26504363 1.04577744 -0.11080360 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.29976738 -0.05094793
58 0.26504363 1.04577744 -0.11080360 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05094793 -0.29976738
60 0.40186425 0.93913673 0.04501458 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 1.76256893 -0.29956310
62 0.00000000 0.00000000 0.00000000 -0.13396869 -0.78824479
63 0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.78824479 -0.13396869
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.78455970 -0.13334238
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66 67 68 69 70
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37 0.27480918 -2.17731202 -1.29266827 26.30387622 -27.15491862
38 1.55556896 -6.55225629 -2.82557809 31.81852850 -33.82383367
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49 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.18049599 -0.82414063 -0.54409838 -3.44303506 3.59930891
55 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.96996081 1.21841620 1.45437370 -3.23352444 3.86769362
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -1.93883207 3.97728409 -1.92748867 -0.12998506 0.94435298
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.26138498 0.72424754 -0.08808978 -0.11690206 0.00000000
2 0.01944531 0.02916000 -0.11548966 0.33615498 0.00000000
3 0.05470590 -0.72938600 1.01641317 -2.67221723 0.00000000
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19 -0.00120547 0.00803176 -0.00828057 0.02174990 0.00000000
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58 -0.00040888 -0.02010401 -0.25102740 -0.11054460 0.00000000
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6 7 8 9 10
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47 1.00579604 0.00000000 -0.05675486 -1.20376454 0.00000000
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11 12 13 14 15
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
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 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.93883207 -3.97728409 -1.92748867 0.12998506 0.94435298
36 9.86773589 3.07691052 4.77415128 -54.82482114 55.92275144
37 -2.01361343 -0.82867505 -1.22538701 26.55670620 -26.90730737
38 -6.38771744 -1.84150641 -2.61039938 32.13335450 -33.52406649
39 -2.70722252 -0.82774319 -1.06577749 15.52300758 -15.49730095
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 2.10399688 -0.28470645 0.24315775 -0.10560190 0.65302295
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -9.67085302 0.39525328 1.64710977 0.28951019 -2.40926360
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.48965738 0.04746012 -0.92191710 0.02786799 0.28231099
49 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.81383503 -0.24361746 -0.52472362 -3.47671023 3.56701898
55 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 1.54934590 -0.23097574 1.43317404 -3.26955821 3.83739502
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
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 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.50244717 0.20465276 -1.82884450 -0.13905729 0.94323848
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49343058
2 0.06834257
3 0.24185743
4 0.35150491
5 0.43252267
6 0.43252267
7 0.59658597
8 0.65424632
9 0.65424632
10 0.94395322
11 1.15710180
12 1.23953058
13 1.67338361
14 1.75382273
15 1.75382273
16 1.94994309
17 1.94994309
18 1.97149064
19 1.97149064
20 1.98003485
21 1.98003485
22 2.22370649
23 2.22370649
24 2.28754409
25 2.55568935
26 2.72138203
27 2.72138203
28 3.05923411
29 3.12491583
30 3.68741640
31 4.41948866
32 4.41948866
33 4.54009371
34 4.54009371
35 4.56162030
36 4.86797074
37 5.68778715
38 5.68778715
39 5.85319878
40 5.85319878
41 5.94098936
42 6.03822009
43 6.03822009
44 6.10018365
45 6.10018365
46 6.32359477
47 6.32359477
48 7.02339033
49 7.02339033
50 8.08211246
51 8.08838272
52 8.08838272
53 8.19819810
54 8.19819810
55 8.22348720
56 8.22348720
57 8.60084053
58 8.60084053
59 8.83052298
60 9.20984289
61 9.58241960
62 9.70717261
63 9.70717261
64 9.76328474
65 9.76328474
66 9.88809692
67 9.93216058
68 10.28373766
69 22.56802664
70 23.54681830
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49343058
2 0.06834257
3 0.24185743
4 0.35150491
5 0.43252267
6 0.43252267
7 0.59658597
8 0.65424632
9 0.65424632
10 0.94395322
11 1.15710180
12 1.23953058
13 1.67338361
14 1.75382273
15 1.75382273
16 1.94994309
17 1.94994309
18 1.97149064
19 1.97149064
20 1.98003485
21 1.98003485
22 2.22370649
23 2.22370649
24 2.28754409
25 2.55568935
26 2.72138203
27 2.72138203
28 3.05923411
29 3.12491583
30 3.68741640
31 4.41948866
32 4.41948866
33 4.54009371
34 4.54009371
35 4.56162030
36 4.86797074
37 5.68778715
38 5.68778715
39 5.85319878
40 5.85319878
41 5.94098936
42 6.03822009
43 6.03822009
44 6.10018365
45 6.10018365
46 6.32359477
47 6.32359477
48 7.02339033
49 7.02339033
50 8.08211246
51 8.08838272
52 8.08838272
53 8.19819810
54 8.19819810
55 8.22348720
56 8.22348720
57 8.60084053
58 8.60084053
59 8.83052298
60 9.20984289
61 9.58241960
62 9.70717261
63 9.70717261
64 9.76328474
65 9.76328474
66 9.88809692
67 9.93216058
68 10.28373766
69 22.56802664
70 23.54681830
Total CPU time for UHF = 4.005 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.564 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.233360 | 6.350039 |
| 2 | 0.330226 | 8.985915 |
| 3 | 0.442993 | 12.054453 |
| 4 | 0.484364 | 13.180221 |
| 5 | 0.534916 | 14.555797 |
| 6 | 0.534916 | 14.555797 |
| 7 | 0.581763 | 15.830584 |
| 8 | 0.614381 | 16.718160 |
| 9 | 0.616724 | 16.781924 |
| 10 | 0.616724 | 16.781924 |
| 11 | 0.729585 | 19.853006 |
| 12 | 0.780745 | 21.245165 |
| 13 | 0.822659 | 22.385701 |
| 14 | 0.822659 | 22.385701 |
| 15 | 0.851636 | 23.174184 |
| 16 | 0.851636 | 23.174184 |
| 17 | 1.111774 | 30.252916 |
| 18 | 1.136927 | 30.937346 |
| 19 | 1.248320 | 33.968518 |
| 20 | 1.276127 | 34.725187 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.573251 2.475119 0.544900
3 -0.000000 -0.000000 0.109603 0.012013 0.003548
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 -0.282028 0.079540 0.032579
9 1.325692 -0.276936 0.000000 1.834152 0.754111
10 -0.276936 -1.325692 -0.000000 1.834152 0.754111
11 -0.000000 -0.000000 0.466617 0.217731 0.105902
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.097876 0.043909 -0.000000 0.011508 0.006311
14 0.043909 0.097876 -0.000000 0.011508 0.006311
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 -0.117379 0.013778 0.010443
19 -0.000000 0.000000 0.073512 0.005404 0.004497
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.350039 eV f = 0.0000 <S**2> = 0.8457
-------------------------------------------------------------
1A -> 2A = 0.673678
1A -> 4A = 0.204250
1B -> 2B = 0.673678
1B -> 4B = -0.204250
-------------------------------------------------------------
Excitation n. 2: 8.985915 eV f = 0.5449 <S**2> = 0.1005
-------------------------------------------------------------
1A -> 2A = 0.679819
1A -> 3A = -0.164723
1B -> 2B = -0.679819
1B -> 3B = -0.164723
-------------------------------------------------------------
Excitation n. 3: 12.054453 eV f = 0.0035 <S**2> = 1.5089
-------------------------------------------------------------
1A -> 2A = 0.174351
1A -> 3A = 0.679822
1B -> 2B = -0.174351
1B -> 3B = 0.679822
-------------------------------------------------------------
Excitation n. 4: 13.180221 eV f = 0.0000 <S**2> = 0.8530
-------------------------------------------------------------
1A -> 3A = -0.680621
1A -> 4A = -0.160743
1B -> 3B = 0.680621
1B -> 4B = 0.160743
-------------------------------------------------------------
Excitation n. 5: 14.555797 eV f = 0.0000 <S**2> = 1.5772
-------------------------------------------------------------
1A -> 6A = 0.694830
1B -> 5B = -0.503421
1B -> 6B = 0.486512
-------------------------------------------------------------
Excitation n. 6: 14.555797 eV f = 0.0000 <S**2> = 1.5772
-------------------------------------------------------------
1A -> 5A = -0.694830
1B -> 5B = 0.486512
1B -> 6B = 0.503421
-------------------------------------------------------------
Excitation n. 7: 15.830584 eV f = 0.0000 <S**2> = 1.1388
-------------------------------------------------------------
1A -> 2A = -0.192336
1A -> 3A = -0.182844
1A -> 4A = 0.652123
1B -> 2B = -0.192336
1B -> 3B = 0.182844
1B -> 4B = -0.652123
-------------------------------------------------------------
Excitation n. 8: 16.718160 eV f = 0.0326 <S**2> = 0.4558
-------------------------------------------------------------
1A -> 4A = 0.695471
1B -> 4B = 0.695471
-------------------------------------------------------------
Excitation n. 9: 16.781924 eV f = 0.7541 <S**2> = 0.4715
-------------------------------------------------------------
1A -> 5A = 0.365128
1A -> 6A = 0.589039
1A -> 9A = -0.119518
1B -> 5B = 0.690174
1B -> 8B = 0.134296
-------------------------------------------------------------
Excitation n. 10: 16.781924 eV f = 0.7541 <S**2> = 0.4715
-------------------------------------------------------------
1A -> 5A = 0.589039
1A -> 6A = -0.365128
1A -> 8A = 0.119518
1B -> 6B = 0.690174
1B -> 9B = -0.134296
-------------------------------------------------------------
Excitation n. 11: 19.853006 eV f = 0.1059 <S**2> = 1.5557
-------------------------------------------------------------
1A -> 7A = -0.689148
1B -> 7B = 0.689148
-------------------------------------------------------------
Excitation n. 12: 21.245165 eV f = 0.0000 <S**2> = 0.3997
-------------------------------------------------------------
1A -> 7A = 0.697600
1A -> 10A = -0.100537
1B -> 7B = 0.697600
1B -> 10B = -0.100537
-------------------------------------------------------------
Excitation n. 13: 22.385701 eV f = 0.0063 <S**2> = 1.5264
-------------------------------------------------------------
1A -> 8A = -0.470735
1A -> 9A = 0.507214
1B -> 5B = 0.138240
1B -> 8B = -0.617330
1B -> 9B = 0.312666
-------------------------------------------------------------
Excitation n. 14: 22.385701 eV f = 0.0063 <S**2> = 1.5264
-------------------------------------------------------------
1A -> 8A = -0.507214
1A -> 9A = -0.470735
1B -> 6B = 0.138240
1B -> 8B = 0.312666
1B -> 9B = 0.617330
-------------------------------------------------------------
Excitation n. 15: 23.174184 eV f = 0.0000 <S**2> = 0.4241
-------------------------------------------------------------
1A -> 8A = -0.297188
1A -> 9A = 0.634667
1B -> 8B = 0.692002
1B -> 9B = -0.110709
-------------------------------------------------------------
Excitation n. 16: 23.174184 eV f = 0.0000 <S**2> = 0.4241
-------------------------------------------------------------
1A -> 8A = -0.634667
1A -> 9A = -0.297188
1B -> 8B = -0.110709
1B -> 9B = -0.692002
-------------------------------------------------------------
Excitation n. 17: 30.252916 eV f = 0.0000 <S**2> = 1.5790
-------------------------------------------------------------
1A -> 10A = -0.690871
1B -> 10B = -0.690871
-------------------------------------------------------------
Excitation n. 18: 30.937346 eV f = 0.0104 <S**2> = 0.4426
-------------------------------------------------------------
1A -> 10A = -0.692334
1A -> 11A = -0.105530
1B -> 10B = 0.692334
1B -> 11B = -0.105530
-------------------------------------------------------------
Excitation n. 19: 33.968518 eV f = 0.0045 <S**2> = 1.3163
-------------------------------------------------------------
1A -> 10A = 0.100170
1A -> 11A = -0.693607
1B -> 10B = -0.100170
1B -> 11B = -0.693607
-------------------------------------------------------------
Excitation n. 20: 34.725187 eV f = 0.0000 <S**2> = 0.9797
-------------------------------------------------------------
1A -> 11A = -0.668270
1A -> 12A = 0.207164
1B -> 11B = 0.668270
1B -> 12B = 0.207164
Thomas-Reiche-Kuhn sum rule = 2.222713
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 21.742 seconds
Reference in New Issue Copy Permalink