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sfBSE/output/H2/CIS/h2_cis_quack_56.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000092 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.046282 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 6.1416099077
------------------
Nuclear repulsion energy = 0.1628237571
------------------
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 = 0.956 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8029338034 | -0.3975021892 | 1.000000 |
| 2 | -0.8688315405 | -0.4095998520 | 0.082207 |
| 3 | -0.9559597526 | -0.5155731649 | 0.073352 |
| 4 | -0.9928367718 | -0.5838986469 | 0.029813 |
| 5 | -0.9989858463 | -0.6090089603 | 0.009963 |
| 6 | -0.9998213077 | -0.6184591811 | 0.003912 |
| 7 | -0.9999364774 | -0.6221957740 | 0.001608 |
| 8 | -0.9999530604 | -0.6236947963 | 0.000654 |
| 9 | -0.9999555336 | -0.6242969856 | 0.000264 |
| 10 | -0.9999559110 | -0.6245384495 | 0.000106 |
| 11 | -0.9999559694 | -0.6246350566 | 0.000043 |
| 12 | -0.9999559785 | -0.6246736347 | 0.000017 |
| 13 | -0.9999559799 | -0.6246890171 | 0.000007 |
| 14 | -0.9999559801 | -0.6246951437 | 0.000003 |
| 15 | -0.9999559802 | -0.6246975817 | 0.000001 |
| 16 | -0.9999559802 | -0.6246985512 | 0.000000 |
| 17 | -0.9999559802 | -0.6246989366 | 0.000000 |
| 18 | -0.9999559802 | -0.6246990897 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3257008491 au
One-electron a energy: -0.6628504246 au
One-electron b energy: -0.6628504246 au
Kinetic energy: 0.9992279401 au
Kinetic a energy: 0.4996139700 au
Kinetic b energy: 0.4996139700 au
Potential energy: -2.3249287892 au
Potential a energy: -1.1624643946 au
Potential b energy: -1.1624643946 au
-------------------------------------------------
Two-electron energy: 0.1629211118 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1629211118 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7876202015 au
Hartree aa energy: 0.3123495449 au
Hartree ab energy: 0.1629211118 au
Hartree bb energy: 0.3123495449 au
Exchange energy: -0.6246990897 au
Exchange a energy: -0.3123495449 au
Exchange b energy: -0.3123495449 au
-------------------------------------------------
Electronic energy: -1.1627797373 au
Nuclear repulsion: 0.1628237571 au
UHF energy: -0.9999559802 au
-------------------------------------------------
UHF HOMO a energy: -13.603769 eV
UHF LUMO a energy: 1.278443 eV
UHF HOMOa-LUMOa gap: 14.882213 eV
-------------------------------------------------
UHF HOMO b energy: -13.603769 eV
UHF LUMO b energy: 1.278443 eV
UHF HOMOb-LUMOb gap : 14.882213 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.233851
<S**2> (exact) : 0.000000
<S**2> : 0.997523
-------------------------------------------------
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 0.00785326 -0.72443190 -0.09511785 0.06096898 -0.13343009
2 -0.00053892 -0.01951783 -0.00607202 -0.35354689 -0.10784603
3 -0.00404082 0.77012128 0.04331466 2.89854539 1.01059427
4 0.00017182 -0.86801710 -0.20435977 -1.80991475 -0.57935243
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00018554 0.00188155 0.01877368 -0.02119479 0.50688573
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00032258 -0.00685137 -0.06568354 0.07787268 -1.84788033
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00024929 0.00215568 0.05614769 -0.03084205 0.89933035
14 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00005503 -0.00881101 0.00157406 -0.02367869 -0.01311651
20 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00030443 -0.07783486 -0.00236494 -0.31536234 -0.10382785
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00022126 0.00283772 0.02598834 -0.03143742 0.74344304
36 1.01058597 0.06252165 0.06582806 0.03938781 -0.10724778
37 -0.00495154 -0.00406815 0.23954077 0.04308065 -0.02269720
38 -0.00768011 0.09483612 -2.58486821 -0.31717928 0.31099211
39 -0.00258763 -0.03367536 2.02668967 0.33803459 -0.08509426
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00005574 0.01005594 0.02440459 0.11640486 -0.61935143
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00019947 -0.03379262 -0.08777734 -0.41566762 2.24032627
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00009592 0.02933124 0.04421053 0.26483529 -1.20625922
49 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00071825 -0.00149858 0.02369921 0.00091352 -0.00684614
55 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00095502 -0.01062455 0.27237248 0.03154901 -0.03361996
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00008266 0.01403863 0.03579485 0.16781434 -0.90409747
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01296439
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07208666
3 0.00000000 0.00000000 0.00000000 0.00000000 0.60420692
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.50998527
5 -0.01257371 0.14203019 0.22380302 0.75001281 0.00000000
6 0.14203019 0.01257371 0.75001281 -0.22380302 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.58431543
8 0.04580106 -0.51736000 -0.81514917 -2.73174292 0.00000000
9 -0.51736000 -0.04580106 -2.73174292 0.81514917 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.12707383
11 -0.02224353 0.25125867 0.43738918 1.46578670 0.00000000
12 0.25125867 0.02224353 1.46578670 -0.43738918 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.26413974
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00006082 -0.00068701 0.00003175 0.00010639 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
18 -0.00068701 -0.00006082 0.00010639 -0.00003175 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709847
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00025441 0.00287371 -0.00013528 -0.00045336 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
24 0.00287371 0.00025441 -0.00045336 0.00013528 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04551815
26 -0.01844240 0.20832177 0.32641389 1.09388424 0.00000000
27 0.09316433 0.00824769 0.48919990 -0.14597673 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
29 -0.00824769 0.09316433 0.14597673 0.48919990 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00826736 0.09338652 0.14596709 0.48916759 0.00000000
32 0.20832177 0.01844240 1.09388424 -0.32641389 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
34 0.09338652 0.00826736 0.48916759 -0.14596709 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.84672552
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03049860
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05266040
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.55525016
39 0.00000000 0.00000000 0.00000000 0.00000000 0.50701915
40 -0.06387116 0.72147644 -0.02800977 -0.09386687 0.00000000
41 0.72147644 0.06387116 -0.09386687 0.02800977 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.32775944
43 0.23057418 -2.60452184 0.10078151 0.33774087 0.00000000
44 -2.60452184 -0.23057418 0.33774087 -0.10078151 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.17527084
46 -0.13043511 1.47337004 -0.06636628 -0.22240790 0.00000000
47 1.47337004 0.13043511 -0.22240790 0.06636628 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.84806876
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00001040 0.00011753 0.00021895 0.00073375 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
53 0.00011753 0.00001040 0.00073375 -0.00021895 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00872356
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00004443 -0.00050189 -0.00095320 -0.00319437 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
59 -0.00050189 -0.00004443 -0.00319437 0.00095320 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03577420
61 -0.09296757 1.05014386 -0.04038004 -0.13532234 0.00000000
62 0.46963861 0.04157636 -0.06051799 0.01805850 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
64 -0.04157636 0.46963861 -0.01805850 -0.06051799 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.04157987 0.46967824 -0.01798815 -0.06028222 0.00000000
67 1.05014386 0.09296757 -0.13532234 0.04038004 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
69 0.46967824 0.04157987 -0.06028222 0.01798815 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.46934790
11 12 13 14 15
1 0.43127739 -2.98063882 -0.00951739 0.00000000 0.00000000
2 0.12009206 -1.29397921 0.04963165 0.00000000 0.00000000
3 -0.83900605 6.72249823 0.03852245 0.00000000 0.00000000
4 -0.07154593 -0.65600926 -0.07942698 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.05558916 0.48550804
6 0.00000000 0.00000000 0.00000000 0.48550804 -0.05558916
7 -0.10371019 0.01868634 1.27626300 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.20928965 -1.82790683
9 0.00000000 0.00000000 0.00000000 -1.82790683 0.20928965
10 0.38181450 -0.07042614 -4.80438325 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.03647561 0.31857296
12 0.00000000 0.00000000 0.00000000 0.31857296 -0.03647561
13 -0.13660143 -0.03760821 0.79160651 0.00000000 0.00000000
14 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00047441 -0.00414341
17 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00414341 0.00047441
19 0.01283514 -0.06410187 -0.02058688 0.00000000 0.00000000
20 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00292722 0.02556590
23 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02556590 -0.00292722
25 0.13192450 -0.99471167 0.09801871 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.08231197 0.71890134
27 0.00000000 0.00000000 0.00000000 0.32150245 -0.03681103
28 -0.06811405 0.01323344 0.84495646 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.03681103 0.32150245
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.03686296 0.32195601
32 0.00000000 0.00000000 0.00000000 0.71890134 -0.08231197
33 -0.06811405 0.01323344 0.84495646 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.32195601 -0.03686296
35 -0.15407240 0.02981294 1.89269573 0.00000000 0.00000000
36 2.90644024 0.27131607 -0.00128653 0.00000000 0.00000000
37 1.31104524 0.19194048 0.06557388 0.00000000 0.00000000
38 -6.82499894 -0.76865729 -0.05740309 0.00000000 0.00000000
39 0.75836841 0.22661574 0.00247638 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.25020049 2.18521646
41 0.00000000 0.00000000 0.00000000 2.18521646 -0.25020049
42 0.04221835 -0.09804554 -1.76767432 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.94992983 -8.29655581
44 0.00000000 0.00000000 0.00000000 -8.29655581 0.94992983
45 -0.15882784 0.36153991 6.70378897 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.18092816 1.58020150
47 0.00000000 0.00000000 0.00000000 1.58020150 -0.18092816
48 -0.00686558 -0.13453713 -1.23477006 0.00000000 0.00000000
49 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00011247 0.00098228
52 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00098228 -0.00011247
54 0.06285448 0.00218763 -0.01397144 0.00000000 0.00000000
55 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00072435 -0.00632641
58 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00632641 0.00072435
60 0.96785307 0.09999149 0.06932471 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.36979183 3.22971071
62 0.00000000 0.00000000 0.00000000 1.44437054 -0.16537593
63 0.02872120 -0.06423373 -1.16916581 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.16537593 1.44437054
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.16538680 1.44446546
67 0.00000000 0.00000000 0.00000000 3.22971071 -0.36979183
68 0.02872120 -0.06423373 -1.16916581 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.44446546 -0.16538680
70 0.06486670 -0.14532482 -2.61640388 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.01157896 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05316308 0.00000000 0.00000000
3 0.00000000 0.00000000 0.20696980 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.15946791 0.00000000 0.00000000
5 1.99686807 -0.99504540 0.00000000 0.00000000 0.00000000
6 0.99504540 1.99686807 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.64434080 0.00000000 0.00000000
8 -7.54506115 3.75972681 0.00000000 0.00000000 0.00000000
9 -3.75972681 -7.54506115 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.22867737 0.00000000 0.00000000
11 1.39925224 -0.69725163 0.00000000 0.00000000 0.00000000
12 0.69725163 1.39925224 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.24007460 0.00000000 0.00000000
14 0.00000000 0.00000000 0.01926569 0.00012030 0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00013892
16 0.00111923 -0.00055772 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.01926569 -0.00012030 -0.00000001
18 0.00055772 0.00111923 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03716053 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.14801804 -0.00084015 -0.00000007
21 0.00000000 0.00000000 0.00000000 -0.00000008 0.00097012
22 -0.00713836 0.00355706 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.14801804 0.00084015 0.00000007
24 -0.00355706 -0.00713836 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.23022965 0.00000000 0.00000000
26 2.94758936 -1.46879270 0.00000000 0.00000000 0.00000000
27 0.65686406 1.31820204 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.08363209 -0.00000079 0.00000000
29 1.31820204 -0.65686406 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000091
31 1.31810376 -0.65681509 0.00000000 0.00000000 0.00000000
32 1.46879270 2.94758936 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.08363209 0.00000079 0.00000000
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46 -0.05138831 -0.11618738 0.00000000 0.00000000 0.00000000
47 -0.11618738 0.05138831 0.00000000 0.00000000 0.00000000
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51 -0.00145509 -0.00328992 0.00000000 0.00000000 0.00000000
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53 -0.00328992 0.00145509 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02011281 3.53712829 -3.48259418
55 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00119412 0.00269987 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
59 0.00269987 -0.00119412 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.02205735 3.27658099 -3.28813730
61 -0.36095111 -0.81609920 0.00000000 0.00000000 0.00000000
62 -0.36497066 0.16142224 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.31227067 -0.03902379 0.00941669
64 -0.16142224 -0.36497066 0.00000000 0.00000000 0.00000000
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66 -0.16168436 -0.36556328 0.00000000 0.00000000 0.00000000
67 -0.81609920 0.36095111 0.00000000 0.00000000 0.00000000
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69 -0.36556328 0.16168436 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.94195417 -0.08976276 0.01950697
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.01058597 -0.06252165 0.06582806 0.03938781 -0.10724778
2 -0.00495154 0.00406815 0.23954077 0.04308065 -0.02269720
3 -0.00768011 -0.09483612 -2.58486821 -0.31717928 0.31099211
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13 0.00009592 0.02933124 -0.04421053 -0.26483529 1.20625922
14 0.00072062 0.00109537 0.02364149 0.00208834 -0.00326816
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00072062 0.00109537 0.02364149 0.00208834 -0.00326816
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00094243 0.01125637 0.27287938 0.02874803 -0.04852357
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47 0.06672682 -0.24325548 -1.52822700 0.06604687 0.00000000
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59 -0.00076317 0.00278218 -0.00047267 0.00002043 0.00000000
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11 12 13 14 15
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56 57 58 59 60
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28 0.00000101 -0.00000010 0.00000000 0.00000000 -0.02557420
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04648210
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02746043
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.04089636
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.08944399
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.02456261
49 1.05427466 -0.10510275 -0.00000000 0.00000000 0.60785295
50 -0.12136220 -1.21737152 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 1.11462519 -0.50416567 0.00000000
52 -1.05427466 0.10510275 0.00000000 0.00000000 0.60785295
53 0.00000000 0.00000000 0.50416567 1.11462519 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21635780
55 -0.51132305 0.05097482 0.00000000 0.00000000 -0.29196245
56 0.05886065 0.59042500 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000000 -0.54060260 0.24452459 0.00000000
58 0.51132305 -0.05097482 -0.00000000 0.00000000 -0.29196245
59 0.00000000 0.00000000 -0.24452459 -0.54060260 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59560884
61 0.00000000 0.00000000 0.00016827 -0.00007611 0.00000000
62 0.00000000 0.00000000 0.00003404 0.00007525 0.00000000
63 -0.00000537 0.00000054 0.00000000 0.00000000 -0.01381363
64 0.00000000 0.00000000 0.00007525 -0.00003404 0.00000000
65 0.00000062 0.00000620 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00007151 -0.00003234 0.00000000
67 0.00000000 0.00000000 0.00007611 0.00016827 0.00000000
68 0.00000537 -0.00000054 0.00000000 0.00000000 -0.01381363
69 0.00000000 0.00000000 0.00003234 0.00007151 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232611
61 62 63 64 65
1 -14.07562376 -4.40002916 0.00000000 0.00000000 2.07679235
2 3.20162458 0.92932006 0.00000000 0.00000000 -0.42283104
3 9.29989703 2.98478090 0.00000000 0.00000000 -1.41658631
4 3.72372482 1.13231104 0.00000000 0.00000000 -0.51156411
5 0.00000000 0.00000000 -0.76058390 1.11900579 0.00000000
6 0.00000000 0.00000000 -1.11900579 -0.76058390 0.00000000
7 0.20232559 -0.99267794 0.00000000 0.00000000 -0.52807085
8 0.00000000 0.00000000 5.02828740 -7.39784620 0.00000000
9 0.00000000 0.00000000 7.39784620 5.02828740 0.00000000
10 -1.44850616 6.62188251 0.00000000 0.00000000 3.49755960
11 0.00000000 0.00000000 -0.37168012 0.54683277 0.00000000
12 0.00000000 0.00000000 -0.54683277 -0.37168012 0.00000000
13 0.09685909 -0.48854450 0.00000000 0.00000000 -0.23870570
14 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00030483 0.00044847 0.00000000
17 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
18 0.00000000 0.00000000 -0.00044847 -0.00030483 0.00000000
19 0.55615136 0.18812068 0.00000000 0.00000000 -0.10272548
20 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00024828 -0.00036529 0.00000000
23 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
24 0.00000000 0.00000000 0.00036529 0.00024828 0.00000000
25 -0.92270965 -0.30002454 0.00000000 0.00000000 0.14934592
26 0.00000000 0.00000000 -2.81975034 4.14854555 0.00000000
27 0.00000000 0.00000000 -1.85528597 -1.26103069 0.00000000
28 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
29 0.00000000 0.00000000 -1.26103069 1.85528597 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -1.26097599 1.85520549 0.00000000
32 0.00000000 0.00000000 -4.14854555 -2.81975034 0.00000000
33 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
34 0.00000000 0.00000000 -1.85520549 -1.26097599 0.00000000
35 0.82544161 -3.71930460 0.00000000 0.00000000 -1.96651485
36 -4.15572918 5.69559376 0.00000000 0.00000000 -13.09460746
37 1.00984889 -1.28613709 0.00000000 0.00000000 2.92375045
38 2.67716307 -3.78206942 0.00000000 0.00000000 8.67081076
39 1.13805932 -1.46681235 0.00000000 0.00000000 3.46042007
40 0.00000000 0.00000000 -0.11616628 0.17090914 0.00000000
41 0.00000000 0.00000000 -0.17090914 -0.11616628 0.00000000
42 -0.13928287 0.53691054 0.00000000 0.00000000 0.25802975
43 0.00000000 0.00000000 0.81254739 -1.19545685 0.00000000
44 0.00000000 0.00000000 1.19545685 0.81254739 0.00000000
45 1.03964398 -3.87350596 0.00000000 0.00000000 -1.80300867
46 0.00000000 0.00000000 -0.05559716 0.08179708 0.00000000
47 0.00000000 0.00000000 -0.08179708 -0.05559716 0.00000000
48 -0.08118329 0.23848984 0.00000000 0.00000000 0.12478935
49 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00211297 -0.00310870 0.00000000
52 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
53 0.00000000 0.00000000 0.00310870 0.00211297 0.00000000
54 0.14530274 -0.24394203 0.00000000 0.00000000 0.52443904
55 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00170145 0.00250325 0.00000000
58 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
59 0.00000000 0.00000000 -0.00250325 -0.00170145 0.00000000
60 -0.25690943 0.38607276 0.00000000 0.00000000 -0.85235471
61 0.00000000 0.00000000 -0.46098266 0.67821876 0.00000000
62 0.00000000 0.00000000 -0.30330865 -0.20615771 0.00000000
63 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
64 0.00000000 0.00000000 -0.20615771 0.30330865 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.20578996 0.30276759 0.00000000
67 0.00000000 0.00000000 -0.67821876 -0.46098266 0.00000000
68 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
69 0.00000000 0.00000000 -0.30276759 -0.20578996 0.00000000
70 -0.59308871 2.21307823 0.00000000 0.00000000 1.02173660
66 67 68 69 70
1 0.00000000 0.00000000 0.13329572 54.47952975 53.91251600
2 0.00000000 0.00000000 -0.04624611 -26.44315012 -26.07897904
3 0.00000000 0.00000000 -0.00587585 -32.04763077 -31.90055284
4 0.00000000 0.00000000 -0.11296878 -15.36754964 -15.06416557
5 -0.00894022 0.25385633 0.00000000 0.00000000 0.00000000
6 -0.25385633 -0.00894022 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.89321132 0.05001801 0.01475744
8 0.05659540 -1.60701917 0.00000000 0.00000000 0.00000000
9 1.60701917 0.05659540 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 5.37002180 -0.18607596 -0.05649852
11 -0.00447143 0.12696563 0.00000000 0.00000000 0.00000000
12 -0.12696563 -0.00447143 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.47098609 0.00758085 0.04330238
14 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00012661 -0.00359511 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
18 0.00359511 0.00012661 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.02011281 3.53712829 3.48259418
20 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00010390 0.00295033 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
24 -0.00295033 -0.00010390 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.02205735 3.27658099 3.28813730
26 -0.03140727 0.89180558 0.00000000 0.00000000 0.00000000
27 -0.39882758 -0.01404576 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
29 -0.01404576 0.39882758 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.01406857 0.39947518 0.00000000 0.00000000 0.00000000
32 -0.89180558 -0.03140727 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
34 -0.39947518 -0.01406857 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.94195417 0.08976276 0.01950697
36 0.00000000 0.00000000 0.43266862 53.07158159 -55.30251219
37 0.00000000 0.00000000 -0.06741726 -25.76146485 26.75297443
38 0.00000000 0.00000000 -0.37845104 -31.21383170 32.71746655
39 0.00000000 0.00000000 -0.04143983 -14.97424804 15.45642676
40 0.04725905 -1.34191467 0.00000000 0.00000000 0.00000000
41 1.34191467 0.04725905 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.29455020 -0.04964842 0.01603483
43 -0.31387376 8.91240566 0.00000000 0.00000000 0.00000000
44 -8.91240566 -0.31387376 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.16403691 0.18468534 -0.06124521
46 0.02326577 -0.66062873 0.00000000 0.00000000 0.00000000
47 0.66062873 0.02326577 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.66366498 -0.00647437 0.04347991
49 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00002511 -0.00071313 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
53 0.00071313 0.00002511 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.04142039 3.44598507 -3.57261726
55 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00002038 0.00057861 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
59 -0.00057861 -0.00002038 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.05737100 3.19036445 -3.37138016
61 0.17601064 -4.99779985 0.00000000 0.00000000 0.00000000
62 2.23508404 0.07871435 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
64 0.07871435 -2.23508404 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.07871875 -2.23520887 0.00000000 0.00000000 0.00000000
67 4.99779985 0.17601064 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
69 2.23520887 0.07871875 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.52276492 -0.08929282 0.02179962
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49992931
2 0.04698193
3 0.25051707
4 0.35469985
5 0.44608752
6 0.47657648
7 0.47657648
8 0.54636012
9 0.54636012
10 0.62893279
11 1.12540723
12 1.22278071
13 1.78163671
14 1.82218405
15 1.82218405
16 1.89787829
17 1.89787829
18 1.97465340
19 2.06810737
20 2.06810737
21 2.06843165
22 2.06843165
23 2.08891395
24 2.11287023
25 2.11287023
26 2.11307644
27 2.11307644
28 2.14578056
29 3.04894188
30 3.14221705
31 4.40051250
32 4.42667077
33 4.42667077
34 4.48391531
35 4.48391531
36 4.59449626
37 6.05494474
38 6.05494474
39 6.05494584
40 6.05494584
41 6.05495108
42 6.05495108
43 6.05531983
44 6.08663381
45 6.08663381
46 6.08663445
47 6.08663445
48 6.08663608
49 6.08663608
50 6.08699317
51 8.12076081
52 8.12076081
53 8.12079135
54 8.12079135
55 8.12449261
56 8.16488413
57 8.16488413
58 8.16491791
59 8.16491791
60 8.16960095
61 9.63374446
62 9.69263070
63 9.69902433
64 9.69902433
65 9.71084964
66 9.74463464
67 9.74463464
68 9.79113251
69 22.20993599
70 22.67387684
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49992931
2 0.04698193
3 0.25051707
4 0.35469985
5 0.44608752
6 0.47657648
7 0.47657648
8 0.54636012
9 0.54636012
10 0.62893279
11 1.12540723
12 1.22278071
13 1.78163671
14 1.82218405
15 1.82218405
16 1.89787829
17 1.89787829
18 1.97465340
19 2.06810737
20 2.06810737
21 2.06843165
22 2.06843165
23 2.08891395
24 2.11287023
25 2.11287023
26 2.11307644
27 2.11307644
28 2.14578056
29 3.04894188
30 3.14221705
31 4.40051250
32 4.42667077
33 4.42667077
34 4.48391531
35 4.48391531
36 4.59449626
37 6.05494474
38 6.05494474
39 6.05494584
40 6.05494584
41 6.05495108
42 6.05495108
43 6.05531983
44 6.08663381
45 6.08663381
46 6.08663445
47 6.08663445
48 6.08663608
49 6.08663608
50 6.08699317
51 8.12076081
52 8.12076081
53 8.12079135
54 8.12079135
55 8.12449261
56 8.16488413
57 8.16488413
58 8.16491791
59 8.16491791
60 8.16960095
61 9.63374446
62 9.69263070
63 9.69902433
64 9.69902433
65 9.71084964
66 9.74463464
67 9.74463464
68 9.79113251
69 22.20993599
70 22.67387684
Total CPU time for UHF = 1.458 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.348 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.376933 | 10.256870 |
| 2 | 0.377537 | 10.273318 |
| 3 | 0.476797 | 12.974307 |
| 4 | 0.479034 | 13.035181 |
| 5 | 0.583447 | 15.876391 |
| 6 | 0.595056 | 16.192294 |
| 7 | 0.595056 | 16.192294 |
| 8 | 0.596869 | 16.241629 |
| 9 | 0.602977 | 16.407832 |
| 10 | 0.602977 | 16.407832 |
| 11 | 0.721668 | 19.637588 |
| 12 | 0.722676 | 19.665016 |
| 13 | 0.886804 | 24.131157 |
| 14 | 0.886804 | 24.131157 |
| 15 | 0.887002 | 24.136541 |
| 16 | 0.887002 | 24.136541 |
| 17 | 0.912641 | 24.834236 |
| 18 | 0.914621 | 24.888117 |
| 19 | 1.225316 | 33.342542 |
| 20 | 1.225485 | 33.347152 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.515785 0.266034 0.066958
3 0.000000 0.000000 -0.320422 0.102670 0.032635
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 1.188440 1.412390 0.549369
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 -0.868122 1.016815 0.000000 1.787548 0.718567
10 1.016815 0.868122 0.000000 1.787548 0.718567
11 0.000000 -0.000000 -0.225607 0.050899 0.024488
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.000017 0.009446 -0.000000 0.000089 0.000053
14 0.009446 -0.000017 0.000000 0.000089 0.000053
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 -0.158323 0.025066 0.015284
19 0.000000 0.000000 -0.003054 0.000009 0.000008
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.256870 eV f = 0.0000 <S**2> = 0.2713
-------------------------------------------------------------
1A -> 2A = -0.689415
1A -> 3A = 0.135972
1B -> 2B = 0.689415
1B -> 3B = 0.135972
-------------------------------------------------------------
Excitation n. 2: 10.273318 eV f = 0.0670 <S**2> = 0.2903
-------------------------------------------------------------
1A -> 2A = -0.691296
1A -> 3A = 0.113041
1B -> 2B = -0.691296
1B -> 3B = -0.113041
-------------------------------------------------------------
Excitation n. 3: 12.974307 eV f = 0.0326 <S**2> = 0.9548
-------------------------------------------------------------
1A -> 2A = -0.101071
1A -> 3A = -0.690654
1B -> 2B = -0.101071
1B -> 3B = 0.690654
-------------------------------------------------------------
Excitation n. 4: 13.035181 eV f = 0.0000 <S**2> = 0.9552
-------------------------------------------------------------
1A -> 2A = -0.128644
1A -> 3A = -0.688191
1B -> 2B = 0.128644
1B -> 3B = -0.688191
-------------------------------------------------------------
Excitation n. 5: 15.876391 eV f = 0.5494 <S**2> = 0.9193
-------------------------------------------------------------
1A -> 4A = 0.387449
1A -> 5A = -0.535070
1A -> 10A = -0.218044
1B -> 4B = -0.387449
1B -> 5B = 0.535070
1B -> 10B = 0.218044
-------------------------------------------------------------
Excitation n. 6: 16.192294 eV f = 0.0000 <S**2> = 1.0040
-------------------------------------------------------------
1A -> 6A = -0.692389
1A -> 7A = 0.110331
1B -> 7B = -0.700963
-------------------------------------------------------------
Excitation n. 7: 16.192294 eV f = 0.0000 <S**2> = 1.0040
-------------------------------------------------------------
1A -> 6A = -0.110331
1A -> 7A = -0.692389
1B -> 6B = 0.700963
-------------------------------------------------------------
Excitation n. 8: 16.241629 eV f = 0.0000 <S**2> = 0.8922
-------------------------------------------------------------
1A -> 4A = -0.403754
1A -> 5A = 0.527918
1A -> 10A = 0.219371
1B -> 4B = -0.403754
1B -> 5B = 0.527918
1B -> 10B = 0.219371
-------------------------------------------------------------
Excitation n. 9: 16.407832 eV f = 0.7186 <S**2> = 0.9971
-------------------------------------------------------------
1A -> 6A = 0.570504
1A -> 7A = -0.405892
1B -> 6B = -0.297563
1B -> 7B = -0.633782
-------------------------------------------------------------
Excitation n. 10: 16.407832 eV f = 0.7186 <S**2> = 0.9971
-------------------------------------------------------------
1A -> 6A = 0.405892
1A -> 7A = 0.570504
1B -> 6B = 0.633782
1B -> 7B = -0.297563
-------------------------------------------------------------
Excitation n. 11: 19.637588 eV f = 0.0245 <S**2> = 0.8818
-------------------------------------------------------------
1A -> 4A = 0.586921
1A -> 5A = 0.384520
1B -> 4B = -0.586921
1B -> 5B = -0.384520
-------------------------------------------------------------
Excitation n. 12: 19.665016 eV f = 0.0000 <S**2> = 0.8804
-------------------------------------------------------------
1A -> 4A = -0.576104
1A -> 5A = -0.399366
1B -> 4B = -0.576104
1B -> 5B = -0.399366
-------------------------------------------------------------
Excitation n. 13: 24.131157 eV f = 0.0001 <S**2> = 1.0029
-------------------------------------------------------------
1A -> 8A = 0.672094
1A -> 9A = -0.199203
1B -> 8B = -0.700395
-------------------------------------------------------------
Excitation n. 14: 24.131157 eV f = 0.0001 <S**2> = 1.0029
-------------------------------------------------------------
1A -> 8A = 0.199203
1A -> 9A = 0.672094
1B -> 9B = -0.700395
-------------------------------------------------------------
Excitation n. 15: 24.136541 eV f = 0.0000 <S**2> = 0.9960
-------------------------------------------------------------
1A -> 8A = -0.682750
1A -> 9A = 0.163170
1B -> 8B = -0.701925
-------------------------------------------------------------
Excitation n. 16: 24.136541 eV f = 0.0000 <S**2> = 0.9960
-------------------------------------------------------------
1A -> 8A = 0.163170
1A -> 9A = 0.682750
1B -> 9B = 0.701925
-------------------------------------------------------------
Excitation n. 17: 24.834236 eV f = 0.0000 <S**2> = 1.0180
-------------------------------------------------------------
1A -> 5A = -0.223677
1A -> 10A = 0.665290
1B -> 5B = -0.223677
1B -> 10B = 0.665290
-------------------------------------------------------------
Excitation n. 18: 24.888117 eV f = 0.0153 <S**2> = 0.9670
-------------------------------------------------------------
1A -> 5A = -0.220182
1A -> 10A = 0.666557
1B -> 5B = 0.220182
1B -> 10B = -0.666557
-------------------------------------------------------------
Excitation n. 19: 33.342542 eV f = 0.0000 <S**2> = 1.0032
-------------------------------------------------------------
1A -> 11A = -0.700725
1B -> 11B = 0.700725
-------------------------------------------------------------
Excitation n. 20: 33.347152 eV f = 0.0000 <S**2> = 0.9973
-------------------------------------------------------------
1A -> 11A = 0.700395
1B -> 11B = 0.700395
Thomas-Reiche-Kuhn sum rule = 2.125982
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 17.770 seconds
Reference in New Issue Copy Permalink