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sfBSE/output/H2/CIS/h2_cis_quack_38.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000185 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.362948 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 4.4408563948
------------------
Nuclear repulsion energy = 0.2251817918
------------------
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 = 1.177 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8667703314 | -0.4421812077 | 1.000000 |
| 2 | -0.9030237176 | -0.4225352424 | 0.047543 |
| 3 | -0.9343178790 | -0.4585039803 | 0.061681 |
| 4 | -0.9712148551 | -0.5200498695 | 0.053826 |
| 5 | -0.9922871141 | -0.5695180162 | 0.032123 |
| 6 | -0.9991015804 | -0.5966145021 | 0.015696 |
| 7 | -1.0007589137 | -0.6096126001 | 0.007120 |
| 8 | -1.0011182913 | -0.6156396520 | 0.003158 |
| 9 | -1.0011928964 | -0.6184056722 | 0.001396 |
| 10 | -1.0012081304 | -0.6196680952 | 0.000618 |
| 11 | -1.0012112216 | -0.6202419617 | 0.000274 |
| 12 | -1.0012118474 | -0.6205020414 | 0.000122 |
| 13 | -1.0012119740 | -0.6206196494 | 0.000055 |
| 14 | -1.0012119996 | -0.6206727461 | 0.000025 |
| 15 | -1.0012120047 | -0.6206966901 | 0.000011 |
| 16 | -1.0012120058 | -0.6207074787 | 0.000005 |
| 17 | -1.0012120060 | -0.6207123370 | 0.000002 |
| 18 | -1.0012120060 | -0.6207145238 | 0.000001 |
| 19 | -1.0012120060 | -0.6207155078 | 0.000000 |
| 20 | -1.0012120060 | -0.6207159505 | 0.000000 |
| 21 | -1.0012120060 | -0.6207161496 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4536602468 au
One-electron a energy: -0.7268301234 au
One-electron b energy: -0.7268301234 au
Kinetic energy: 0.9907395775 au
Kinetic a energy: 0.4953697888 au
Kinetic b energy: 0.4953697888 au
Potential energy: -2.4443998243 au
Potential a energy: -1.2221999121 au
Potential b energy: -1.2221999121 au
-------------------------------------------------
Two-electron energy: 0.2272664490 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2272664490 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8479825986 au
Hartree aa energy: 0.3103580748 au
Hartree ab energy: 0.2272664490 au
Hartree bb energy: 0.3103580748 au
Exchange energy: -0.6207161496 au
Exchange a energy: -0.3103580748 au
Exchange b energy: -0.3103580748 au
-------------------------------------------------
Electronic energy: -1.2263937978 au
Nuclear repulsion: 0.2251817918 au
UHF energy: -1.0012120060 au
-------------------------------------------------
UHF HOMO a energy: -13.593819 eV
UHF LUMO a energy: 1.448535 eV
UHF HOMOa-LUMOa gap: 15.042354 eV
-------------------------------------------------
UHF HOMO b energy: -13.593819 eV
UHF LUMO b energy: 1.448535 eV
UHF HOMOb-LUMOb gap : 15.042354 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.204563
<S**2> (exact) : 0.000000
<S**2> : 0.965024
-------------------------------------------------
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 0.04362899 -0.73767188 -0.01444502 -0.00088850 0.00000000
2 -0.00402131 -0.02123030 0.01085820 -0.37132752 0.00000000
3 -0.01334761 0.77678196 -0.11393313 3.06498620 0.00000000
4 -0.00655310 -0.91916066 -0.31185391 -2.04378276 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.37190509
6 0.00000000 0.00000000 0.00000000 0.00000000 0.05285165
7 0.00040375 -0.00354882 -0.05540970 0.06740291 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.35485302
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.19253897
10 0.00046157 0.01388206 0.20729745 -0.24181782 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.69585178
12 0.00000000 0.00000000 0.00000000 0.00000000 0.09888791
13 0.00357725 -0.00454941 -0.14073155 0.14459012 0.00000000
14 0.00021457 -0.00877584 0.00123706 -0.02591523 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00288366
17 0.00021457 -0.00877584 0.00123706 -0.02591523 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040980
19 0.00015994 -0.00839384 0.00296215 -0.02431866 0.00000000
20 0.00010831 -0.07716765 0.01814441 -0.32691076 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01515498
23 0.00010831 -0.07716765 0.01814441 -0.32691076 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00215368
25 0.00138574 -0.07849722 0.00380657 -0.33064285 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.54350067
27 0.00000000 0.00000000 0.00000000 0.00000000 0.03454153
28 0.00007231 -0.00237686 -0.03732213 0.04420625 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24306089
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.24424946
32 0.00000000 0.00000000 0.00000000 0.00000000 0.07723720
33 0.00007231 -0.00237686 -0.03732213 0.04420625 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03471044
35 0.00023666 -0.00544746 -0.08189919 0.09768256 0.00000000
36 1.00608640 0.15136541 0.10025427 -0.07389975 0.00000000
37 -0.00569423 0.00062646 0.25523879 0.01568372 0.00000000
38 -0.00601045 0.04234727 -2.68344140 -0.14023725 0.00000000
39 -0.00208466 0.12744979 2.17479661 0.48620441 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.62530789
41 0.00000000 0.00000000 0.00000000 0.00000000 0.08886288
42 -0.00063112 0.00405572 0.04326460 -0.09881455 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.25771781
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.32084562
45 0.00227136 -0.00708563 -0.15158067 0.36132532 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.26937246
47 0.00000000 0.00000000 0.00000000 0.00000000 0.18039128
48 -0.00202475 0.01599068 0.10756431 -0.25020364 0.00000000
49 0.00075005 -0.00038382 0.02434472 0.00080129 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00151696
52 0.00075005 -0.00038382 0.02434472 0.00080129 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00021558
54 0.00065548 -0.00078522 0.02321282 -0.00125872 0.00000000
55 0.00051534 -0.00403304 0.27965773 0.00601044 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00840774
58 0.00051534 -0.00403304 0.27965773 0.00601044 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00119483
60 0.00101322 -0.00265317 0.28147538 0.02534044 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.91029510
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05785270
63 -0.00037132 0.00183785 0.02816292 -0.06521743 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40709634
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40778086
67 0.00000000 0.00000000 0.00000000 0.00000000 0.12936258
68 -0.00037132 0.00183785 0.02816292 -0.06521743 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05794998
70 -0.00090059 0.00465870 0.06214199 -0.14449874 0.00000000
6 7 8 9 10
1 0.00000000 0.13649913 0.00000000 0.00000000 -0.19808083
2 0.00000000 -0.08750032 0.00000000 0.00000000 -0.06494932
3 0.00000000 0.57788509 0.00000000 0.00000000 0.65489055
4 0.00000000 -0.26867502 0.00000000 0.00000000 -0.73577338
5 -0.05285165 0.00000000 0.68730334 0.07941906 0.00000000
6 0.37190509 0.00000000 -0.07941906 0.68730334 0.00000000
7 0.00000000 -0.36876255 0.00000000 0.00000000 -0.68169266
8 0.19253897 0.00000000 -2.50287029 -0.28921087 0.00000000
9 -1.35485302 0.00000000 0.28921087 -2.50287029 0.00000000
10 0.00000000 1.33431236 0.00000000 0.00000000 2.49332140
11 -0.09888791 0.00000000 1.36976324 0.15827844 0.00000000
12 0.69585178 0.00000000 -0.15827844 1.36976324 0.00000000
13 0.00000000 -0.75550632 0.00000000 0.00000000 -1.54140720
14 0.00000000 -0.00214088 0.00000000 0.00000000 -0.00395162
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00040980 0.00000000 0.00212106 0.00024509 0.00000000
17 0.00000000 -0.00214088 0.00000000 0.00000000 -0.00395162
18 -0.00288366 0.00000000 -0.00024509 0.00212106 0.00000000
19 0.00000000 -0.00687722 0.00000000 0.00000000 -0.00898893
20 0.00000000 -0.06999860 0.00000000 0.00000000 -0.07376568
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00215368 0.00000000 -0.01110933 -0.00128370 0.00000000
23 0.00000000 -0.06999860 0.00000000 0.00000000 -0.07376568
24 0.01515498 0.00000000 0.00128370 -0.01110933 0.00000000
25 0.00000000 -0.06000627 0.00000000 0.00000000 -0.03122989
26 -0.07723720 0.00000000 1.00144531 0.11571869 0.00000000
27 0.24306089 0.00000000 -0.05175097 0.44785996 0.00000000
28 0.00000000 -0.24255359 0.00000000 0.00000000 -0.43807183
29 -0.03454153 0.00000000 0.44785996 0.05175097 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.03471044 0.00000000 0.44707213 0.05165994 0.00000000
32 0.54350067 0.00000000 -0.11571869 1.00144531 0.00000000
33 0.00000000 -0.24255359 0.00000000 0.00000000 -0.43807183
34 0.24424946 0.00000000 -0.05165994 0.44707213 0.00000000
35 0.00000000 -0.53763414 0.00000000 0.00000000 -0.98277497
36 0.00000000 0.07554069 0.00000000 0.00000000 0.28967219
37 0.00000000 -0.02863763 0.00000000 0.00000000 0.10160016
38 0.00000000 0.25630825 0.00000000 0.00000000 -0.84601235
39 0.00000000 -0.16739220 0.00000000 0.00000000 0.75756247
40 -0.08886288 0.00000000 -0.34848615 -0.04026816 0.00000000
41 0.62530789 0.00000000 0.04026816 -0.34848615 0.00000000
42 0.00000000 0.43820418 0.00000000 0.00000000 -0.56170386
43 0.32084562 0.00000000 1.25584320 0.14511479 0.00000000
44 -2.25771781 0.00000000 -0.14511479 1.25584320 0.00000000
45 0.00000000 -1.56983735 0.00000000 0.00000000 2.03916601
46 -0.18039128 0.00000000 -0.76333061 -0.08820414 0.00000000
47 1.26937246 0.00000000 0.08820414 -0.76333061 0.00000000
48 0.00000000 0.96806351 0.00000000 0.00000000 -1.34301540
49 0.00000000 0.00020810 0.00000000 0.00000000 0.00548525
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00021558 0.00000000 0.00394178 0.00045548 0.00000000
52 0.00000000 0.00020810 0.00000000 0.00000000 0.00548525
53 0.00151696 0.00000000 -0.00045548 0.00394178 0.00000000
54 0.00000000 -0.00545898 0.00000000 0.00000000 0.01103537
55 0.00000000 -0.03518054 0.00000000 0.00000000 0.10141471
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00119483 0.00000000 -0.02144107 -0.00247755 0.00000000
58 0.00000000 -0.03518054 0.00000000 0.00000000 0.10141471
59 -0.00840774 0.00000000 0.00247755 -0.02144107 0.00000000
60 0.00000000 -0.01821790 0.00000000 0.00000000 0.04806011
61 -0.12936258 0.00000000 -0.50549501 -0.05841080 0.00000000
62 0.40709634 0.00000000 0.02612210 -0.22606424 0.00000000
63 0.00000000 0.28603819 0.00000000 0.00000000 -0.35880138
64 -0.05785270 0.00000000 -0.22606424 -0.02612210 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.05794998 0.00000000 -0.22446949 -0.02593783 0.00000000
67 0.91029510 0.00000000 0.05841080 -0.50549501 0.00000000
68 0.00000000 0.28603819 0.00000000 0.00000000 -0.35880138
69 0.40778086 0.00000000 0.02593783 -0.22446949 0.00000000
70 0.00000000 0.63546373 0.00000000 0.00000000 -0.80596292
11 12 13 14 15
1 1.03555845 -2.73808383 0.00000000 0.00000000 0.00000000
2 0.38978533 -1.25523759 0.00000000 0.00000000 0.00000000
3 -2.10058841 6.31130886 0.00000000 0.00000000 0.00000000
4 0.03729869 -0.64030845 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.44748739 -0.55808558 -1.77808937
6 0.00000000 0.00000000 0.55808558 0.44748739 -0.96856814
7 0.21698403 0.08694724 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -1.68921888 2.10671569 6.71651741
9 0.00000000 0.00000000 -2.10671569 -1.68921888 3.65864896
10 -0.79447685 -0.32392906 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.26345765 -0.32857220 -1.25509498
12 0.00000000 0.00000000 0.32857220 0.26345765 -0.68368049
13 0.28733165 0.13725952 0.00000000 0.00000000 0.00000000
14 0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01922136 0.02397199 -0.00475364
17 0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 -0.02397199 -0.01922136 -0.00258942
19 0.03065739 -0.05283595 0.00000000 0.00000000 0.00000000
20 0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.12575487 -0.15683567 0.03520026
23 0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 0.15683567 0.12575487 0.01917443
25 0.24347953 -0.97747181 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.66202893 -0.82565188 -2.62440957
27 0.00000000 0.00000000 0.36924275 0.29606834 -0.63932724
28 0.14229241 0.05461707 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 0.29606834 -0.36924275 -1.17367164
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.29895072 -0.37283752 -1.17328432
32 0.00000000 0.00000000 0.82565188 0.66202893 -1.42957916
33 0.14229241 0.05461707 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.37283752 0.29895072 -0.63911625
35 0.31648797 0.12383702 0.00000000 0.00000000 0.00000000
36 2.63172889 1.05868069 0.00000000 0.00000000 0.00000000
37 1.21645560 0.56303120 0.00000000 0.00000000 0.00000000
38 -6.16952036 -2.71797809 0.00000000 0.00000000 0.00000000
39 0.61733712 0.43415635 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 1.26802857 -1.58142660 0.74992700
41 0.00000000 0.00000000 1.58142660 1.26802857 0.40850332
42 -0.06979098 0.22561059 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -4.81480171 6.00479809 -2.84938301
44 0.00000000 0.00000000 -6.00479809 -4.81480171 -1.55212762
45 0.25360170 -0.83167984 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.90119207 -1.12392508 0.60200683
47 0.00000000 0.00000000 1.12392508 0.90119207 0.32792763
48 -0.05088134 0.28612760 0.00000000 0.00000000 0.00000000
49 0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00957321 -0.01193927 -0.03980920
52 0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 0.01193927 0.00957321 -0.02168503
54 0.05708892 0.00975270 0.00000000 0.00000000 0.00000000
55 0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.06391989 0.07971794 0.27691104
58 0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 -0.07971794 -0.06391989 0.15084012
60 0.85987489 0.48446532 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 1.87418321 -2.33739465 1.10632301
62 0.00000000 0.00000000 1.04531467 0.83816021 0.26950916
63 -0.04765562 0.14698717 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.83816021 -1.04531467 0.49476269
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.83950437 -1.04699104 0.49100509
67 0.00000000 0.00000000 2.33739465 1.87418321 0.60264081
68 -0.04765562 0.14698717 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 1.04699104 0.83950437 0.26746231
70 -0.10442088 0.32762799 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.24982043 0.28965489 0.19578980 0.00000000
2 0.00000000 -0.10230610 0.08697471 0.12240558 0.00000000
3 0.00000000 0.47465595 -0.55603953 -0.68550979 0.00000000
4 0.00000000 -0.35300078 -0.04405731 0.15820313 0.00000000
5 -0.96856814 0.00000000 0.00000000 0.00000000 0.61112302
6 1.77808937 0.00000000 0.00000000 0.00000000 0.24892473
7 0.00000000 -0.81194484 -1.41123017 1.61268800 0.00000000
8 3.65864896 0.00000000 0.00000000 0.00000000 -2.32110516
9 -6.71651741 0.00000000 0.00000000 0.00000000 -0.94544052
10 0.00000000 3.10690849 5.29771678 -6.13655181 0.00000000
11 -0.68368049 0.00000000 0.00000000 0.00000000 0.47689231
12 1.25509498 0.00000000 0.00000000 0.00000000 0.19424941
13 0.00000000 -0.85830339 -1.08663043 1.12731598 0.00000000
14 0.00000000 -0.00466720 0.06060616 0.02532851 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00258942 0.00000000 0.00000000 0.00000000 0.08748725
17 0.00000000 -0.00466720 0.06060616 0.02532851 0.00000000
18 0.00475364 0.00000000 0.00000000 0.00000000 0.03563561
19 0.00000000 -0.00282540 -0.09778608 -0.03354395 0.00000000
20 0.00000000 -0.04139233 -0.27625714 -0.04473951 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01917443 0.00000000 0.00000000 0.00000000 -0.60272928
23 0.00000000 -0.04139233 -0.27625714 -0.04473951 0.00000000
24 -0.03520026 0.00000000 0.00000000 0.00000000 -0.24550576
25 0.00000000 0.02715670 0.77470659 0.38477793 0.00000000
26 -1.42957916 0.00000000 0.00000000 0.00000000 0.90039661
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59 -0.00604854 0.02575990 0.00000000 0.00000000 0.00000000
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61 1.32644247 0.31145450 0.00000000 0.00000000 0.00000000
62 0.13928669 -0.59320311 0.00000000 0.00000000 0.00000000
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69 0.14197359 -0.60464628 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.50002566 0.13012120 -0.00213121
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00608640 0.15136541 0.10025427 0.07389975 0.00000000
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67 4.51263337 -2.00962330 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334
69 2.02232097 -0.90060570 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49956365
2 0.05323268
3 0.25264470
4 0.35285605
5 0.45343940
6 0.45343940
7 0.46245645
8 0.57569654
9 0.57569654
10 0.77972206
11 1.11670368
12 1.23752285
13 1.81128463
14 1.81128463
15 1.89195657
16 1.89195657
17 1.89281210
18 1.96209220
19 1.99515260
20 2.04268630
21 2.04268630
22 2.06681269
23 2.06681269
24 2.11324720
25 2.11324720
26 2.19381821
27 2.19381821
28 2.59672567
29 3.09130133
30 3.16307287
31 4.43161791
32 4.43161791
33 4.45966739
34 4.49519869
35 4.49519869
36 4.65472776
37 6.05431605
38 6.05431605
39 6.05433581
40 6.05433581
41 6.05679526
42 6.05679526
43 6.06088832
44 6.08563802
45 6.08563802
46 6.08569389
47 6.08569389
48 6.08956064
49 6.08956064
50 6.12793514
51 8.05462856
52 8.09616652
53 8.09616652
54 8.11933657
55 8.11933657
56 8.16397491
57 8.16397491
58 8.20479485
59 8.20479485
60 8.47791727
61 9.65661116
62 9.67944199
63 9.70103372
64 9.70103372
65 9.72212751
66 9.74986610
67 9.74986610
68 9.86514766
69 22.39478410
70 22.79998413
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49956365
2 0.05323268
3 0.25264470
4 0.35285605
5 0.45343940
6 0.45343940
7 0.46245645
8 0.57569654
9 0.57569654
10 0.77972206
11 1.11670368
12 1.23752285
13 1.81128463
14 1.81128463
15 1.89195657
16 1.89195657
17 1.89281210
18 1.96209220
19 1.99515260
20 2.04268630
21 2.04268630
22 2.06681269
23 2.06681269
24 2.11324720
25 2.11324720
26 2.19381821
27 2.19381821
28 2.59672567
29 3.09130133
30 3.16307287
31 4.43161791
32 4.43161791
33 4.45966739
34 4.49519869
35 4.49519869
36 4.65472776
37 6.05431605
38 6.05431605
39 6.05433581
40 6.05433581
41 6.05679526
42 6.05679526
43 6.06088832
44 6.08563802
45 6.08563802
46 6.08569389
47 6.08569389
48 6.08956064
49 6.08956064
50 6.12793514
51 8.05462856
52 8.09616652
53 8.09616652
54 8.11933657
55 8.11933657
56 8.16397491
57 8.16397491
58 8.20479485
59 8.20479485
60 8.47791727
61 9.65661116
62 9.67944199
63 9.70103372
64 9.70103372
65 9.72212751
66 9.74986610
67 9.74986610
68 9.86514766
69 22.39478410
70 22.79998413
Total CPU time for UHF = 1.716 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 17.387 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.332135 | 9.037858 |
| 2 | 0.341495 | 9.292546 |
| 3 | 0.466253 | 12.687396 |
| 4 | 0.478878 | 13.030934 |
| 5 | 0.579783 | 15.776705 |
| 6 | 0.579783 | 15.776705 |
| 7 | 0.604305 | 16.443963 |
| 8 | 0.604305 | 16.443963 |
| 9 | 0.618789 | 16.838111 |
| 10 | 0.645138 | 17.555096 |
| 11 | 0.662457 | 18.026380 |
| 12 | 0.662739 | 18.034035 |
| 13 | 0.843384 | 22.949638 |
| 14 | 0.843384 | 22.949638 |
| 15 | 0.847887 | 23.072186 |
| 16 | 0.847887 | 23.072186 |
| 17 | 0.997827 | 27.152246 |
| 18 | 1.005578 | 27.363158 |
| 19 | 1.229726 | 33.462556 |
| 20 | 1.233370 | 33.561710 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.915602 0.838327 0.190856
3 -0.000000 -0.000000 -0.508255 0.258323 0.080296
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 -1.335064 0.108061 -0.000000 1.794072 0.722777
8 0.108061 1.335064 -0.000000 1.794072 0.722777
9 0.000000 0.000000 -0.883839 0.781172 0.322254
10 -0.000000 -0.000000 0.000000 0.000000 0.000000
11 -0.000000 0.000000 0.000000 0.000000 0.000000
12 0.000000 0.000000 -0.236311 0.055843 0.024673
13 0.078871 0.013004 0.000000 0.006390 0.003593
14 0.013004 -0.078871 -0.000000 0.006390 0.003593
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 -0.232062 0.053853 0.036102
19 -0.000000 0.000000 -0.024300 0.000591 0.000484
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.037858 eV f = 0.0000 <S**2> = 0.2124
-------------------------------------------------------------
1A -> 2A = 0.692773
1B -> 2B = 0.692773
-------------------------------------------------------------
Excitation n. 2: 9.292546 eV f = 0.1909 <S**2> = 0.2002
-------------------------------------------------------------
1A -> 2A = 0.693141
1A -> 7A = 0.114273
1B -> 2B = -0.693141
1B -> 7B = -0.114273
-------------------------------------------------------------
Excitation n. 3: 12.687396 eV f = 0.0803 <S**2> = 1.0346
-------------------------------------------------------------
1A -> 3A = -0.696192
1B -> 3B = 0.696192
-------------------------------------------------------------
Excitation n. 4: 13.030934 eV f = 0.0000 <S**2> = 1.0010
-------------------------------------------------------------
1A -> 3A = -0.699165
1B -> 3B = -0.699165
-------------------------------------------------------------
Excitation n. 5: 15.776705 eV f = 0.0000 <S**2> = 1.0829
-------------------------------------------------------------
1A -> 5A = 0.130719
1A -> 6A = -0.666922
1A -> 9A = 0.173008
1B -> 5B = -0.246580
1B -> 6B = 0.633301
1B -> 8B = -0.141450
1B -> 9B = 0.129997
-------------------------------------------------------------
Excitation n. 6: 15.776705 eV f = 0.0000 <S**2> = 1.0829
-------------------------------------------------------------
1A -> 5A = 0.666922
1A -> 6A = 0.130719
1A -> 8A = -0.173008
1B -> 5B = -0.633301
1B -> 6B = -0.246580
1B -> 8B = 0.129997
1B -> 9B = 0.141450
-------------------------------------------------------------
Excitation n. 7: 16.443963 eV f = 0.7228 <S**2> = 0.9319
-------------------------------------------------------------
1A -> 5A = -0.654235
1A -> 6A = 0.147626
1A -> 8A = 0.221355
1B -> 5B = -0.670030
1B -> 9B = 0.209696
-------------------------------------------------------------
Excitation n. 8: 16.443963 eV f = 0.7228 <S**2> = 0.9319
-------------------------------------------------------------
1A -> 5A = 0.147626
1A -> 6A = 0.654235
1A -> 9A = -0.221355
1B -> 6B = 0.670030
1B -> 8B = -0.209696
-------------------------------------------------------------
Excitation n. 9: 16.838111 eV f = 0.3223 <S**2> = 1.0947
-------------------------------------------------------------
1A -> 2A = 0.128215
1A -> 3A = 0.106527
1A -> 4A = 0.194088
1A -> 7A = -0.645099
1A -> 10A = 0.127122
1B -> 2B = -0.128215
1B -> 3B = -0.106527
1B -> 4B = 0.194088
1B -> 7B = 0.645099
1B -> 10B = 0.127122
-------------------------------------------------------------
Excitation n. 10: 17.555096 eV f = 0.0000 <S**2> = 0.8878
-------------------------------------------------------------
1A -> 2A = -0.120990
1A -> 4A = -0.372535
1A -> 7A = 0.577327
1A -> 10A = -0.105017
1B -> 2B = -0.120990
1B -> 4B = 0.372535
1B -> 7B = 0.577327
1B -> 10B = 0.105017
-------------------------------------------------------------
Excitation n. 11: 18.026380 eV f = 0.0000 <S**2> = 0.8274
-------------------------------------------------------------
1A -> 4A = 0.592995
1A -> 7A = 0.365232
1A -> 10A = -0.111048
1B -> 4B = -0.592995
1B -> 7B = 0.365232
1B -> 10B = 0.111048
-------------------------------------------------------------
Excitation n. 12: 18.034035 eV f = 0.0247 <S**2> = 0.8421
-------------------------------------------------------------
1A -> 4A = -0.673497
1A -> 7A = -0.198126
1B -> 4B = -0.673497
1B -> 7B = 0.198126
-------------------------------------------------------------
Excitation n. 13: 22.949638 eV f = 0.0036 <S**2> = 1.0671
-------------------------------------------------------------
1A -> 5A = -0.222443
1A -> 8A = -0.644875
1A -> 9A = -0.184352
1B -> 5B = -0.218063
1B -> 8B = -0.363018
1B -> 9B = -0.563974
-------------------------------------------------------------
Excitation n. 14: 22.949638 eV f = 0.0036 <S**2> = 1.0671
-------------------------------------------------------------
1A -> 6A = 0.222443
1A -> 8A = -0.184352
1A -> 9A = 0.644875
1B -> 6B = 0.218063
1B -> 8B = 0.563974
1B -> 9B = -0.363018
-------------------------------------------------------------
Excitation n. 15: 23.072186 eV f = 0.0000 <S**2> = 0.9178
-------------------------------------------------------------
1A -> 5A = -0.191912
1A -> 8A = -0.636843
1A -> 9A = -0.238037
1B -> 5B = 0.185433
1B -> 8B = 0.412085
1B -> 9B = 0.540756
-------------------------------------------------------------
Excitation n. 16: 23.072186 eV f = 0.0000 <S**2> = 0.9178
-------------------------------------------------------------
1A -> 6A = -0.191912
1A -> 8A = 0.238037
1A -> 9A = -0.636843
1B -> 6B = 0.185433
1B -> 8B = 0.540756
1B -> 9B = -0.412085
-------------------------------------------------------------
Excitation n. 17: 27.152246 eV f = 0.0000 <S**2> = 1.1440
-------------------------------------------------------------
1A -> 7A = 0.146348
1A -> 10A = 0.683445
1B -> 7B = 0.146348
1B -> 10B = -0.683445
-------------------------------------------------------------
Excitation n. 18: 27.363158 eV f = 0.0361 <S**2> = 0.8489
-------------------------------------------------------------
1A -> 7A = 0.142126
1A -> 10A = 0.684850
1B -> 7B = -0.142126
1B -> 10B = 0.684850
-------------------------------------------------------------
Excitation n. 19: 33.462556 eV f = 0.0005 <S**2> = 1.0502
-------------------------------------------------------------
1A -> 11A = -0.682772
1A -> 12A = -0.151938
1B -> 11B = -0.682772
1B -> 12B = 0.151938
-------------------------------------------------------------
Excitation n. 20: 33.561710 eV f = 0.0000 <S**2> = 0.9614
-------------------------------------------------------------
1A -> 11A = -0.677739
1A -> 12A = -0.175327
1B -> 11B = 0.677739
1B -> 12B = -0.175327
Thomas-Reiche-Kuhn sum rule = 2.107405
Total CPU time for CIS = 0.007 seconds
Total CPU time for QuAcK = 20.288 seconds
Reference in New Issue Copy Permalink