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sfBSE/output/H2/CIS/h2_cis_quack_31.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000094 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.584044 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 3.7794522509
------------------
Nuclear repulsion energy = 0.2645886053
------------------
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 = 1.173 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9032062011 | -0.4777538339 | 1.000000 |
| 2 | -0.9353804096 | -0.4450966869 | 0.034323 |
| 3 | -0.9490876641 | -0.4563026301 | 0.041959 |
| 4 | -0.9674323926 | -0.4885023928 | 0.045783 |
| 5 | -0.9854411130 | -0.5284638077 | 0.039382 |
| 6 | -0.9967745983 | -0.5624169250 | 0.027193 |
| 7 | -1.0017328602 | -0.5849843503 | 0.016229 |
| 8 | -1.0034518958 | -0.5981388579 | 0.008954 |
| 9 | -1.0039758967 | -0.6053476717 | 0.004756 |
| 10 | -1.0041252870 | -0.6091857626 | 0.002482 |
| 11 | -1.0041664474 | -0.6112000373 | 0.001286 |
| 12 | -1.0041775920 | -0.6122490763 | 0.000664 |
| 13 | -1.0041805827 | -0.6127930875 | 0.000342 |
| 14 | -1.0041813816 | -0.6130745131 | 0.000176 |
| 15 | -1.0041815945 | -0.6132198937 | 0.000091 |
| 16 | -1.0041816512 | -0.6132949339 | 0.000047 |
| 17 | -1.0041816663 | -0.6133336484 | 0.000024 |
| 18 | -1.0041816703 | -0.6133536163 | 0.000012 |
| 19 | -1.0041816713 | -0.6133639135 | 0.000006 |
| 20 | -1.0041816716 | -0.6133692232 | 0.000003 |
| 21 | -1.0041816717 | -0.6133719609 | 0.000002 |
| 22 | -1.0041816717 | -0.6133733724 | 0.000001 |
| 23 | -1.0041816717 | -0.6133741002 | 0.000000 |
| 24 | -1.0041816717 | -0.6133744755 | 0.000000 |
| 25 | -1.0041816717 | -0.6133746689 | 0.000000 |
| 26 | -1.0041816717 | -0.6133747687 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5401597592 au
One-electron a energy: -0.7700798796 au
One-electron b energy: -0.7700798796 au
Kinetic energy: 0.9752856947 au
Kinetic a energy: 0.4876428474 au
Kinetic b energy: 0.4876428474 au
Potential energy: -2.5154454539 au
Potential a energy: -1.2577227269 au
Potential b energy: -1.2577227269 au
-------------------------------------------------
Two-electron energy: 0.2713894821 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2713894821 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8847642508 au
Hartree aa energy: 0.3066873843 au
Hartree ab energy: 0.2713894821 au
Hartree bb energy: 0.3066873843 au
Exchange energy: -0.6133747687 au
Exchange a energy: -0.3066873843 au
Exchange b energy: -0.3066873843 au
-------------------------------------------------
Electronic energy: -1.2687702771 au
Nuclear repulsion: 0.2645886053 au
UHF energy: -1.0041816717 au
-------------------------------------------------
UHF HOMO a energy: -13.570056 eV
UHF LUMO a energy: 1.581073 eV
UHF HOMOa-LUMOa gap: 15.151129 eV
-------------------------------------------------
UHF HOMO b energy: -13.570056 eV
UHF LUMO b energy: 1.581073 eV
UHF HOMOb-LUMOb gap : 15.151129 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.147507
<S**2> (exact) : 0.000000
<S**2> : 0.902946
-------------------------------------------------
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 -0.99750095 0.20240780 -0.10946325 0.11526544 0.00000000
2 0.00669421 0.00877941 -0.24817235 -0.05709062 0.00000000
3 0.00606334 -0.00313344 2.63450601 0.41550936 0.00000000
4 0.00130328 0.27112838 -2.18454319 -0.82508364 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.58395516
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01189762
7 -0.00055089 0.00644652 0.04816621 -0.14597037 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -2.10545699
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.04289702
10 0.00175935 -0.03309600 -0.16435808 0.52294641 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 1.18465900
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02413649
13 -0.00391511 -0.01432332 0.09148448 -0.29077059 0.00000000
14 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005665
17 -0.00079514 -0.00035006 -0.02444298 -0.00096797 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000115
19 -0.00064525 0.00044106 -0.02080672 -0.00511605 0.00000000
20 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00277353
23 -0.00038595 0.00327231 -0.27108349 -0.04323657 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00005651
25 -0.00143653 -0.00274456 -0.28919389 -0.02563042 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.85134407
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00775713
28 -0.00025901 0.00584379 0.03194541 -0.09806683 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.38073264
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.37918830
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01734546
33 -0.00025901 0.00584379 0.03194541 -0.09806683 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00772566
35 -0.00076042 0.01077523 0.06668636 -0.20907701 0.00000000
36 -0.08912789 -0.74509053 -0.04266693 -0.02068079 0.00000000
37 0.00810538 -0.02232833 -0.02778054 0.36080842 0.00000000
38 0.02415558 0.77822220 0.39555843 -2.96878185 0.00000000
39 0.01485498 -0.97989205 0.22394992 2.15275818 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.40427308
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00823674
42 0.00059612 0.00748284 -0.10305266 0.04095390 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.46898202
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.02992935
45 0.00163825 -0.02978808 0.37333646 -0.14100413 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.75701643
47 0.00000000 0.00000000 0.00000000 0.00000000 0.01542361
48 0.00683162 0.01538456 -0.18085547 0.06189500 0.00000000
49 -0.00040777 -0.00880168 -0.00569644 0.02508740 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00052734
52 -0.00040777 -0.00880168 -0.00569644 0.02508740 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00001074
54 -0.00037969 -0.00814833 -0.00155986 0.02151318 0.00000000
55 -0.00036328 -0.07714596 -0.03952735 0.31266184 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00616956
58 -0.00036328 -0.07714596 -0.03952735 0.31266184 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012570
60 -0.00201444 -0.08013869 -0.05962525 0.33197649 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.59258001
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00539937
63 -0.00005198 0.00506194 -0.07045233 0.02693362 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.26500984
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.26281035
67 0.00000000 0.00000000 0.00000000 0.00000000 0.01207335
68 -0.00005198 0.00506194 -0.07045233 0.02693362 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00535455
70 0.00004792 0.01159811 -0.14780532 0.05647050 0.00000000
6 7 8 9 10
1 0.00000000 0.00709416 0.00000000 0.00000000 0.41610033
2 0.00000000 -0.05423601 0.00000000 0.00000000 0.08498555
3 0.00000000 0.51581054 0.00000000 0.00000000 -0.74101305
4 0.00000000 -0.25703115 0.00000000 0.00000000 0.88176730
5 0.01189762 0.00000000 0.40477638 0.12092709 0.00000000
6 -0.58395516 0.00000000 0.12092709 -0.40477638 0.00000000
7 0.00000000 -0.48105804 0.00000000 0.00000000 0.63102610
8 -0.04289702 0.00000000 -1.46363019 -0.43726007 0.00000000
9 2.10545699 0.00000000 -0.43726007 1.46363019 0.00000000
10 0.00000000 1.71838037 0.00000000 0.00000000 -2.32093544
11 0.02413649 0.00000000 0.89232610 0.26658276 0.00000000
12 -1.18465900 0.00000000 0.26658276 -0.89232610 0.00000000
13 0.00000000 -0.98996758 0.00000000 0.00000000 1.66330637
14 0.00000000 -0.00193500 0.00000000 0.00000000 0.00782211
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000115 0.00000000 0.00241542 0.00072161 0.00000000
17 0.00000000 -0.00193500 0.00000000 0.00000000 0.00782211
18 -0.00005665 0.00000000 0.00072161 -0.00241542 0.00000000
19 0.00000000 -0.01179084 0.00000000 0.00000000 0.00290844
20 0.00000000 -0.06696517 0.00000000 0.00000000 0.08383074
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00005651 0.00000000 -0.01731374 -0.00517249 0.00000000
23 0.00000000 -0.06696517 0.00000000 0.00000000 0.08383074
24 -0.00277353 0.00000000 -0.00517249 0.01731374 0.00000000
25 0.00000000 -0.00926855 0.00000000 0.00000000 0.09921058
26 0.01734546 0.00000000 0.58497723 0.17476217 0.00000000
27 -0.38073264 0.00000000 0.07815602 -0.26160977 0.00000000
28 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
29 0.00775713 0.00000000 0.26160977 0.07815602 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00772566 0.00000000 0.26345965 0.07870867 0.00000000
32 -0.85134407 0.00000000 0.17476217 -0.58497723 0.00000000
33 0.00000000 -0.31374572 0.00000000 0.00000000 0.39929827
34 -0.37918830 0.00000000 0.07870867 -0.26345965 0.00000000
35 0.00000000 -0.68936130 0.00000000 0.00000000 0.91847830
36 0.00000000 0.07896239 0.00000000 0.00000000 -0.26874288
37 0.00000000 -0.11878415 0.00000000 0.00000000 -0.01630009
38 0.00000000 0.86520842 0.00000000 0.00000000 0.38865559
39 0.00000000 -0.36699280 0.00000000 0.00000000 -0.84059476
40 0.00823674 0.00000000 -0.64365237 -0.19229139 0.00000000
41 -0.40427308 0.00000000 -0.19229139 0.64365237 0.00000000
42 0.00000000 0.42990105 0.00000000 0.00000000 0.74635002
43 -0.02992935 0.00000000 2.34600628 0.70087025 0.00000000
44 1.46898202 0.00000000 0.70087025 -2.34600628 0.00000000
45 0.00000000 -1.54635296 0.00000000 0.00000000 -2.75281974
46 0.01542361 0.00000000 -1.30552377 -0.39002571 0.00000000
47 -0.75701643 0.00000000 -0.39002571 1.30552377 0.00000000
48 0.00000000 0.79852013 0.00000000 0.00000000 1.83135073
49 0.00000000 -0.00392902 0.00000000 0.00000000 -0.00446902
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00001074 0.00000000 0.00170688 0.00050993 0.00000000
52 0.00000000 -0.00392902 0.00000000 0.00000000 -0.00446902
53 -0.00052734 0.00000000 0.00050993 -0.00170688 0.00000000
54 0.00000000 -0.01433125 0.00000000 0.00000000 -0.00161475
55 0.00000000 -0.10575903 0.00000000 0.00000000 -0.03806474
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00012570 0.00000000 -0.01106846 -0.00330671 0.00000000
58 0.00000000 -0.10575903 0.00000000 0.00000000 -0.03806474
59 0.00616956 0.00000000 -0.00330671 0.01106846 0.00000000
60 0.00000000 -0.04677949 0.00000000 0.00000000 -0.04738606
61 0.01207335 0.00000000 -0.93573413 -0.27955092 0.00000000
62 -0.26500984 0.00000000 -0.12501897 0.41847303 0.00000000
63 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
64 0.00539937 0.00000000 -0.41847303 -0.12501897 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00535455 0.00000000 -0.41979135 -0.12541282 0.00000000
67 -0.59258001 0.00000000 -0.27955092 0.93573413 0.00000000
68 0.00000000 0.28259544 0.00000000 0.00000000 0.47612206
69 -0.26281035 0.00000000 -0.12541282 0.41979135 0.00000000
70 0.00000000 0.61673824 0.00000000 0.00000000 1.08555847
11 12 13 14 15
1 -2.77605372 0.69078998 -0.33184424 0.00000000 0.00000000
2 -1.29950112 0.51276557 -0.04869312 0.00000000 0.00000000
3 6.58740033 -2.19672272 0.75891155 0.00000000 0.00000000
4 -0.62143762 0.38622165 -0.03965388 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 2.00103330 -0.54070990
6 0.00000000 0.00000000 0.00000000 0.54070990 2.00103330
7 0.05674765 -0.20486203 1.51318832 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -7.60059093 2.05379628
9 0.00000000 0.00000000 0.00000000 -2.05379628 -7.60059093
10 -0.20471423 0.79323531 -5.63453922 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.42666187 -0.38550593
12 0.00000000 0.00000000 0.00000000 0.38550593 1.42666187
13 0.17539455 -0.50751645 1.07733987 0.00000000 0.00000000
14 -0.05941232 0.01257770 -0.04346058 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.01046109 0.00282675
17 -0.05941232 0.01257770 -0.04346058 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00282675 -0.01046109
19 -0.05285603 0.01840493 0.05984284 0.00000000 0.00000000
20 -0.92942705 0.31002436 0.06823567 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.07575423 -0.02046995
23 -0.92942705 0.31002436 0.06823567 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02046995 0.07575423
25 -0.96979864 0.29985829 -0.65897285 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.95782575 -0.79924990
27 0.00000000 0.00000000 0.00000000 0.35743542 1.32277989
28 0.03642181 -0.12212130 1.01417487 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 1.32277989 -0.35743542
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 1.32253494 -0.35736923
32 0.00000000 0.00000000 0.00000000 0.79924990 2.95782575
33 0.03642181 -0.12212130 1.01417487 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.35736923 1.32253494
35 0.07993912 -0.30556608 2.20126772 0.00000000 0.00000000
36 -0.87063736 -2.83443438 -0.39244924 0.00000000 0.00000000
37 -0.21155408 -1.35990685 -0.07397824 0.00000000 0.00000000
38 1.43792477 6.73079711 0.90769664 0.00000000 0.00000000
39 0.04025963 -0.63873385 -0.12447233 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.64354786 -0.17389651
41 0.00000000 0.00000000 0.00000000 0.17389651 0.64354786
42 0.17375083 -0.12854270 -1.33379844 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -2.42162597 0.65436049
44 0.00000000 0.00000000 0.00000000 -0.65436049 -2.42162597
45 -0.67048559 0.49004360 4.92522405 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.34065883 -0.09205124
47 0.00000000 0.00000000 0.00000000 0.09205124 0.34065883
48 0.44207890 -0.35914473 -0.86732981 0.00000000 0.00000000
49 -0.02046558 -0.05969899 -0.04451455 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.02055196 -0.00555345
52 -0.02046558 -0.05969899 -0.04451455 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00555345 0.02055196
54 -0.01117014 -0.05794462 0.05886522 0.00000000 0.00000000
55 -0.21220520 -0.99158185 0.04123128 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.14736802 0.03982110
58 -0.21220520 -0.99158185 0.04123128 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.03982110 -0.14736802
60 -0.25024358 -1.01179653 -0.66669416 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.95867295 -0.25904814
62 0.00000000 0.00000000 0.00000000 0.11584985 0.42873158
63 0.10314791 -0.07767230 -0.89787353 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.42873158 -0.11584985
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.42358788 -0.11445994
67 0.00000000 0.00000000 0.00000000 0.25904814 0.95867295
68 0.10314791 -0.07767230 -0.89787353 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.11445994 0.42358788
70 0.25983457 -0.18858696 -1.93478554 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.22047410
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00607765
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.42830735
4 0.00000000 0.00000000 0.00000000 0.00000000 0.55017924
5 0.83557595 0.09675394 0.14396434 0.07133180 0.00000000
6 0.09675394 -0.83557595 0.07133180 -0.14396434 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 1.68218164
8 -3.18205628 -0.36846019 -0.52536507 -0.26030916 0.00000000
9 -0.36846019 3.18205628 -0.26030916 0.52536507 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -6.51851186
11 0.71997953 0.08336867 0.10482986 0.05194135 0.00000000
12 0.08336867 -0.71997953 0.05194135 -0.10482986 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.78293770
14 0.00000000 0.00000000 0.00000000 0.00000000 0.01368669
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.05385600 0.00623615 0.08844674 0.04382380 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.01368669
18 0.00623615 -0.05385600 0.04382380 -0.08844674 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01374706
20 0.00000000 0.00000000 0.00000000 0.00000000 0.01053413
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -1.42980321 1.96379953 -0.08191299 -0.19698786
64 -0.17772555 0.00000000 0.00000000 0.00000000 0.00000000
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69 2.05193565 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.31260503 4.15101578 -0.07542143 -0.32543545
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.08912789 0.74509053 0.04266693 -0.02068079 0.00000000
2 -0.00810538 0.02232833 0.02778054 0.36080842 0.00000000
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11 12 13 14 15
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61 -0.25190604 0.00000000 0.00000000 0.00000000 0.00000000
62 1.08012856 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374
64 -0.11265581 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.11188164 0.00000000 0.00000000 0.00000000 0.00000000
67 2.41524089 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.49796630 1.69355522 -0.07886553 -0.19819374
69 1.07270593 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.43059830 3.52348807 -0.07039255 -0.32665069
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49869037
2 0.05810336
3 0.24943892
4 0.34837443
5 0.44154220
6 0.44154220
7 0.50842993
8 0.60208958
9 0.60208958
10 0.84629270
11 1.14483464
12 1.24375713
13 1.65567253
14 1.82616799
15 1.82616799
16 1.90087854
17 1.90087854
18 1.93977106
19 1.93977106
20 2.03109610
21 2.05283703
22 2.05283703
23 2.12662364
24 2.12662364
25 2.17322779
26 2.34871841
27 2.34871841
28 2.92995049
29 3.05902145
30 3.15413640
31 4.35409686
32 4.41113127
33 4.41113127
34 4.52174332
35 4.52174332
36 4.78382124
37 6.01092070
38 6.01092070
39 6.03836085
40 6.05033957
41 6.05033957
42 6.05388288
43 6.05388288
44 6.08448467
45 6.08448467
46 6.08781343
47 6.08781343
48 6.14816049
49 6.14816049
50 6.36047229
51 8.04494429
52 8.04494429
53 8.11133610
54 8.11133610
55 8.14761211
56 8.17012268
57 8.17012268
58 8.32556302
59 8.32556302
60 8.85830315
61 9.62236572
62 9.69063079
63 9.69063079
64 9.70092516
65 9.76069294
66 9.76069294
67 9.80114100
68 9.96781824
69 22.30823842
70 23.08621246
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49869037
2 0.05810336
3 0.24943892
4 0.34837443
5 0.44154220
6 0.44154220
7 0.50842993
8 0.60208958
9 0.60208958
10 0.84629270
11 1.14483464
12 1.24375713
13 1.65567253
14 1.82616799
15 1.82616799
16 1.90087854
17 1.90087854
18 1.93977106
19 1.93977106
20 2.03109610
21 2.05283703
22 2.05283703
23 2.12662364
24 2.12662364
25 2.17322779
26 2.34871841
27 2.34871841
28 2.92995049
29 3.05902145
30 3.15413640
31 4.35409686
32 4.41113127
33 4.41113127
34 4.52174332
35 4.52174332
36 4.78382124
37 6.01092070
38 6.01092070
39 6.03836085
40 6.05033957
41 6.05033957
42 6.05388288
43 6.05388288
44 6.08448467
45 6.08448467
46 6.08781343
47 6.08781343
48 6.14816049
49 6.14816049
50 6.36047229
51 8.04494429
52 8.04494429
53 8.11133610
54 8.11133610
55 8.14761211
56 8.17012268
57 8.17012268
58 8.32556302
59 8.32556302
60 8.85830315
61 9.62236572
62 9.69063079
63 9.69063079
64 9.70092516
65 9.76069294
66 9.76069294
67 9.80114100
68 9.96781824
69 22.30823842
70 23.08621246
Total CPU time for UHF = 2.117 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.462 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.305481 | 8.312548 |
| 2 | 0.330333 | 8.988813 |
| 3 | 0.458731 | 12.482700 |
| 4 | 0.478942 | 13.032688 |
| 5 | 0.565341 | 15.383726 |
| 6 | 0.565341 | 15.383726 |
| 7 | 0.606069 | 16.491966 |
| 8 | 0.606069 | 16.491966 |
| 9 | 0.627172 | 17.066219 |
| 10 | 0.628235 | 17.095136 |
| 11 | 0.669965 | 18.230682 |
| 12 | 0.697530 | 18.980746 |
| 13 | 0.831430 | 22.624359 |
| 14 | 0.831430 | 22.624359 |
| 15 | 0.842112 | 22.915026 |
| 16 | 0.842112 | 22.915026 |
| 17 | 1.046754 | 28.483625 |
| 18 | 1.058882 | 28.813659 |
| 19 | 1.250406 | 34.025268 |
| 20 | 1.256608 | 34.194057 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.142001 1.304167 0.287206
3 -0.000000 0.000000 0.442928 0.196185 0.059997
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 1.336097 0.110066 -0.000000 1.797271 0.726180
8 -0.110066 1.336097 0.000000 1.797271 0.726180
9 -0.000000 -0.000000 0.433014 0.187501 0.078397
10 -0.000000 -0.000000 -0.000000 0.000000 0.000000
11 0.000000 0.000000 0.659987 0.435582 0.194550
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.113653 0.041124 -0.000000 0.014608 0.008097
14 -0.041124 0.113653 -0.000000 0.014608 0.008097
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 -0.191963 0.036850 0.026013
19 0.000000 -0.000000 0.052013 0.002705 0.002255
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.312548 eV f = 0.0000 <S**2> = 0.2761
-------------------------------------------------------------
1A -> 2A = -0.689767
1A -> 4A = -0.125572
1B -> 2B = -0.689767
1B -> 4B = 0.125572
-------------------------------------------------------------
Excitation n. 2: 8.988813 eV f = 0.2872 <S**2> = 0.1579
-------------------------------------------------------------
1A -> 2A = 0.689655
1B -> 2B = -0.689655
-------------------------------------------------------------
Excitation n. 3: 12.482700 eV f = 0.0600 <S**2> = 1.1222
-------------------------------------------------------------
1A -> 3A = -0.694208
1B -> 3B = 0.694208
-------------------------------------------------------------
Excitation n. 4: 13.032688 eV f = 0.0000 <S**2> = 0.9859
-------------------------------------------------------------
1A -> 3A = 0.698911
1B -> 3B = 0.698911
-------------------------------------------------------------
Excitation n. 5: 15.383726 eV f = 0.0000 <S**2> = 1.2006
-------------------------------------------------------------
1A -> 5A = 0.686177
1A -> 8A = 0.160001
1B -> 5B = -0.686890
1B -> 9B = -0.141585
-------------------------------------------------------------
Excitation n. 6: 15.383726 eV f = 0.0000 <S**2> = 1.2006
-------------------------------------------------------------
1A -> 6A = 0.686177
1A -> 9A = 0.160001
1B -> 6B = 0.686890
1B -> 8B = 0.141585
-------------------------------------------------------------
Excitation n. 7: 16.491966 eV f = 0.7262 <S**2> = 0.8297
-------------------------------------------------------------
1A -> 5A = -0.674650
1A -> 8A = -0.200972
1B -> 5B = -0.675833
1B -> 8B = -0.106735
1B -> 9B = -0.175495
-------------------------------------------------------------
Excitation n. 8: 16.491966 eV f = 0.7262 <S**2> = 0.8297
-------------------------------------------------------------
1A -> 6A = 0.674650
1A -> 9A = 0.200972
1B -> 6B = -0.675833
1B -> 8B = -0.175495
1B -> 9B = 0.106735
-------------------------------------------------------------
Excitation n. 9: 17.066219 eV f = 0.0784 <S**2> = 0.9391
-------------------------------------------------------------
1A -> 2A = -0.124568
1A -> 4A = 0.620098
1A -> 7A = 0.301956
1B -> 2B = 0.124568
1B -> 4B = 0.620098
1B -> 7B = -0.301956
-------------------------------------------------------------
Excitation n. 10: 17.095136 eV f = 0.0000 <S**2> = 0.9644
-------------------------------------------------------------
1A -> 2A = 0.131290
1A -> 4A = -0.683704
1A -> 7A = -0.101849
1B -> 2B = 0.131290
1B -> 4B = 0.683704
1B -> 7B = -0.101849
-------------------------------------------------------------
Excitation n. 11: 18.230682 eV f = 0.1945 <S**2> = 1.0673
-------------------------------------------------------------
1A -> 4A = -0.320664
1A -> 7A = 0.612836
1A -> 10A = -0.122907
1B -> 4B = -0.320664
1B -> 7B = -0.612836
1B -> 10B = 0.122907
-------------------------------------------------------------
Excitation n. 12: 18.980746 eV f = 0.0000 <S**2> = 0.7029
-------------------------------------------------------------
1A -> 4A = -0.104804
1A -> 7A = 0.681687
1A -> 10A = -0.136335
1B -> 4B = 0.104804
1B -> 7B = 0.681687
1B -> 10B = -0.136335
-------------------------------------------------------------
Excitation n. 13: 22.624359 eV f = 0.0081 <S**2> = 1.1686
-------------------------------------------------------------
1A -> 5A = 0.195449
1A -> 8A = -0.674369
1B -> 5B = 0.198169
1B -> 8B = -0.489885
1B -> 9B = -0.465039
-------------------------------------------------------------
Excitation n. 14: 22.624359 eV f = 0.0081 <S**2> = 1.1686
-------------------------------------------------------------
1A -> 6A = -0.195449
1A -> 9A = 0.674369
1B -> 6B = 0.198169
1B -> 8B = -0.465039
1B -> 9B = 0.489885
-------------------------------------------------------------
Excitation n. 15: 22.915026 eV f = 0.0000 <S**2> = 0.8007
-------------------------------------------------------------
1A -> 5A = -0.161981
1A -> 8A = 0.684293
1B -> 5B = 0.163129
1B -> 8B = -0.424445
1B -> 9B = -0.540181
-------------------------------------------------------------
Excitation n. 16: 22.915026 eV f = 0.0000 <S**2> = 0.8007
-------------------------------------------------------------
1A -> 6A = -0.161981
1A -> 9A = 0.684293
1B -> 6B = -0.163129
1B -> 8B = 0.540181
1B -> 9B = -0.424445
-------------------------------------------------------------
Excitation n. 17: 28.483625 eV f = 0.0000 <S**2> = 1.2559
-------------------------------------------------------------
1A -> 7A = -0.128517
1A -> 10A = -0.685545
1B -> 7B = -0.128517
1B -> 10B = -0.685545
-------------------------------------------------------------
Excitation n. 18: 28.813659 eV f = 0.0260 <S**2> = 0.7426
-------------------------------------------------------------
1A -> 7A = 0.119808
1A -> 10A = 0.687474
1B -> 7B = -0.119808
1B -> 10B = -0.687474
-------------------------------------------------------------
Excitation n. 19: 34.025268 eV f = 0.0023 <S**2> = 1.0672
-------------------------------------------------------------
1A -> 11A = -0.690881
1B -> 11B = -0.690881
-------------------------------------------------------------
Excitation n. 20: 34.194057 eV f = 0.0000 <S**2> = 0.9779
-------------------------------------------------------------
1A -> 11A = 0.683080
1A -> 12A = -0.149972
1B -> 11B = -0.683080
1B -> 12B = -0.149972
Thomas-Reiche-Kuhn sum rule = 2.116972
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.760 seconds
Reference in New Issue Copy Permalink