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sfBSE/output/H2/CIS/h2_cis_quack_30.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.669285 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 3.6849659446
------------------
Nuclear repulsion energy = 0.2713729286
------------------
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 = 1.192 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9091181222 | -0.4839890478 | 1.000000 |
| 2 | -0.9410998300 | -0.4493673344 | 0.032600 |
| 3 | -0.9529794584 | -0.4577431729 | 0.038835 |
| 4 | -0.9686745098 | -0.4856427504 | 0.043134 |
| 5 | -0.9850025559 | -0.5221206669 | 0.038866 |
| 6 | -0.9963395794 | -0.5553354925 | 0.028457 |
| 7 | -1.0018627230 | -0.5789472756 | 0.017929 |
| 8 | -1.0039711605 | -0.5934666351 | 0.010348 |
| 9 | -1.0046680944 | -0.6017589476 | 0.005706 |
| 10 | -1.0048810170 | -0.6063260559 | 0.003076 |
| 11 | -1.0049434027 | -0.6087955722 | 0.001641 |
| 12 | -1.0049612827 | -0.6101178611 | 0.000871 |
| 13 | -1.0049663479 | -0.6108220519 | 0.000461 |
| 14 | -1.0049677740 | -0.6111959289 | 0.000244 |
| 15 | -1.0049681742 | -0.6113940869 | 0.000129 |
| 16 | -1.0049682863 | -0.6114990080 | 0.000068 |
| 17 | -1.0049683177 | -0.6115545302 | 0.000036 |
| 18 | -1.0049683265 | -0.6115839018 | 0.000019 |
| 19 | -1.0049683289 | -0.6115994367 | 0.000010 |
| 20 | -1.0049683296 | -0.6116076525 | 0.000005 |
| 21 | -1.0049683298 | -0.6116119971 | 0.000003 |
| 22 | -1.0049683299 | -0.6116142946 | 0.000001 |
| 23 | -1.0049683299 | -0.6116155094 | 0.000001 |
| 24 | -1.0049683299 | -0.6116161519 | 0.000000 |
| 25 | -1.0049683299 | -0.6116164916 | 0.000000 |
| 26 | -1.0049683299 | -0.6116166712 | 0.000000 |
| 27 | -1.0049683299 | -0.6116167662 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5557578600 au
One-electron a energy: -0.7778789300 au
One-electron b energy: -0.7778789300 au
Kinetic energy: 0.9716289300 au
Kinetic a energy: 0.4858144650 au
Kinetic b energy: 0.4858144650 au
Potential energy: -2.5273867901 au
Potential a energy: -1.2636933950 au
Potential b energy: -1.2636933950 au
-------------------------------------------------
Two-electron energy: 0.2794166016 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2794166016 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8910333678 au
Hartree aa energy: 0.3058083831 au
Hartree ab energy: 0.2794166016 au
Hartree bb energy: 0.3058083831 au
Exchange energy: -0.6116167662 au
Exchange a energy: -0.3058083831 au
Exchange b energy: -0.3058083831 au
-------------------------------------------------
Electronic energy: -1.2763412584 au
Nuclear repulsion: 0.2713729286 au
UHF energy: -1.0049683299 au
-------------------------------------------------
UHF HOMO a energy: -13.563850 eV
UHF LUMO a energy: 1.604061 eV
UHF HOMOa-LUMOa gap: 15.167912 eV
-------------------------------------------------
UHF HOMO b energy: -13.563850 eV
UHF LUMO b energy: 1.604061 eV
UHF HOMOb-LUMOb gap : 15.167912 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.133240
<S**2> (exact) : 0.000000
<S**2> : 0.887679
-------------------------------------------------
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 0.99522534 -0.21230689 0.10648653 0.11617306 0.00000000
2 -0.00686640 -0.00938309 0.24960186 -0.06059557 0.00000000
3 -0.00627469 0.01217412 -2.62075250 0.46996548 0.00000000
4 -0.00110853 -0.29812491 2.18156011 -0.88627811 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.36262287
6 0.00000000 0.00000000 0.00000000 0.00000000 0.45052971
7 0.00053633 -0.00761770 -0.04628080 -0.14859573 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.30705261
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.62390759
10 -0.00162647 0.03792410 0.15764357 0.53237363 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.73476248
12 0.00000000 0.00000000 0.00000000 0.00000000 0.91288320
13 0.00428946 0.01442226 -0.08767601 -0.29266571 0.00000000
14 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00025113
17 0.00079925 0.00022987 0.02403418 -0.00157610 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00031201
19 0.00064837 -0.00060149 0.02069121 -0.00573238 0.00000000
20 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00061315
23 0.00039018 -0.00442767 0.26990448 -0.04897357 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00076179
25 0.00153521 0.00237642 0.28887468 -0.02853405 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.52879453
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29381245
28 0.00023879 -0.00662175 -0.03032038 -0.09939849 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.23648410
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.23517879
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65698461
33 0.00023879 -0.00662175 -0.03032038 -0.09939849 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29219070
35 0.00074118 -0.01246017 -0.06325989 -0.21218002 0.00000000
36 0.09871768 0.74496611 0.04603966 -0.03037795 0.00000000
37 -0.00884456 0.02317003 0.03558639 0.36200992 0.00000000
38 -0.02630207 -0.77754103 -0.44778791 -2.94988779 0.00000000
39 -0.01646505 0.99249434 -0.19890559 2.17486813 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.25541901
41 0.00000000 0.00000000 0.00000000 0.00000000 0.31733755
42 -0.00064338 -0.00874884 0.10616977 0.03152592 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.92764598
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.15252542
45 -0.00181833 0.03458760 -0.38463732 -0.10719994 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.47743124
47 0.00000000 0.00000000 0.00000000 0.00000000 0.59316986
48 -0.00746696 -0.01730952 0.18275184 0.04498447 0.00000000
49 0.00043228 0.00872061 0.00598723 0.02450854 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00005026
52 0.00043228 0.00872061 0.00598723 0.02450854 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00006244
54 0.00040738 0.00815152 0.00178575 0.02153831 0.00000000
55 0.00040403 0.07724592 0.04482960 0.31107465 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00235724
58 0.00040403 0.07724592 0.04482960 0.31107465 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00292868
60 0.00218222 0.08003983 0.06813993 0.32964337 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.37452084
62 0.00000000 0.00000000 0.00000000 0.00000000 0.20809384
63 0.00007894 -0.00599078 0.07210330 0.02025095 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.16749081
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.16566205
67 0.00000000 0.00000000 0.00000000 0.00000000 0.46531198
68 0.00007894 -0.00599078 0.07210330 0.02025095 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.20582175
70 -0.00007780 -0.01356759 0.15156590 0.04225006 0.00000000
6 7 8 9 10
1 0.00000000 -0.01236862 0.00000000 0.00000000 -0.43048714
2 0.00000000 -0.05233760 0.00000000 0.00000000 -0.07979058
3 0.00000000 0.55351156 0.00000000 0.00000000 0.69411587
4 0.00000000 -0.26516285 0.00000000 0.00000000 -0.90124628
5 -0.45052971 0.00000000 -0.29806814 -0.31259561 0.00000000
6 0.36262287 0.00000000 -0.31259561 0.29806814 0.00000000
7 0.00000000 -0.48120008 0.00000000 0.00000000 -0.64833009
8 1.62390759 0.00000000 1.07843568 1.13099730 0.00000000
9 -1.30705261 0.00000000 1.13099730 -1.07843568 0.00000000
10 0.00000000 1.72062194 0.00000000 0.00000000 2.38629654
11 -0.91288320 0.00000000 -0.65870124 -0.69080553 0.00000000
12 0.73476248 0.00000000 -0.69080553 0.65870124 0.00000000
13 0.00000000 -0.99603283 0.00000000 0.00000000 -1.72514768
14 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00031201 0.00000000 -0.00153193 -0.00160660 0.00000000
17 0.00000000 -0.00293908 0.00000000 0.00000000 -0.00789801
18 0.00025113 0.00000000 -0.00160660 0.00153193 0.00000000
19 0.00000000 -0.01159197 0.00000000 0.00000000 -0.00277445
20 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00076179 0.00000000 0.01139465 0.01195002 0.00000000
23 0.00000000 -0.06979824 0.00000000 0.00000000 -0.07936496
24 0.00061315 0.00000000 0.01195002 -0.01139465 0.00000000
25 0.00000000 -0.01172376 0.00000000 0.00000000 -0.10492587
26 -0.65698461 0.00000000 -0.43058551 -0.45157171 0.00000000
27 0.23648410 0.00000000 -0.20194901 0.19256369 0.00000000
28 0.00000000 -0.31263706 0.00000000 0.00000000 -0.41098017
29 -0.29381245 0.00000000 -0.19256369 -0.20194901 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.29219070 0.00000000 -0.19445616 -0.20393371 0.00000000
32 0.52879453 0.00000000 -0.45157171 0.43058551 0.00000000
33 0.00000000 -0.31263706 0.00000000 0.00000000 -0.41098017
34 0.23517879 0.00000000 -0.20393371 0.19445616 0.00000000
35 0.00000000 -0.68817718 0.00000000 0.00000000 -0.94554045
36 0.00000000 0.06019418 0.00000000 0.00000000 0.27580879
37 0.00000000 -0.11633995 0.00000000 0.00000000 0.00411857
38 0.00000000 0.90055395 0.00000000 0.00000000 -0.31634347
39 0.00000000 -0.37127956 0.00000000 0.00000000 0.85667858
40 -0.31733755 0.00000000 0.46275486 0.48530896 0.00000000
41 0.25541901 0.00000000 0.48530896 -0.46275486 0.00000000
42 0.00000000 0.43177345 0.00000000 0.00000000 -0.76168767
43 1.15252542 0.00000000 -1.68702887 -1.76925257 0.00000000
44 -0.92764598 0.00000000 -1.76925257 1.68702887 0.00000000
45 0.00000000 -1.55461445 0.00000000 0.00000000 2.81089577
46 -0.59316986 0.00000000 0.94178096 0.98768220 0.00000000
47 0.47743124 0.00000000 0.98768220 -0.94178096 0.00000000
48 0.00000000 0.80587168 0.00000000 0.00000000 -1.88919808
49 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00006244 0.00000000 -0.00113227 -0.00118745 0.00000000
52 0.00000000 -0.00484572 0.00000000 0.00000000 0.00447308
53 0.00005026 0.00000000 -0.00118745 0.00113227 0.00000000
54 0.00000000 -0.01413060 0.00000000 0.00000000 0.00128365
55 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00292868 0.00000000 0.00747241 0.00783661 0.00000000
58 0.00000000 -0.10827383 0.00000000 0.00000000 0.03003438
59 -0.00235724 0.00000000 0.00783661 -0.00747241 0.00000000
60 0.00000000 -0.04783423 0.00000000 0.00000000 0.04814750
61 -0.46531198 0.00000000 0.67251199 0.70528940 0.00000000
62 0.16749081 0.00000000 0.31541501 -0.30075651 0.00000000
63 0.00000000 0.28254434 0.00000000 0.00000000 -0.48625897
64 -0.20809384 0.00000000 0.30075651 0.31541501 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20582175 0.00000000 0.30209995 0.31682393 0.00000000
67 0.37452084 0.00000000 0.70528940 -0.67251199 0.00000000
68 0.00000000 0.28254434 0.00000000 0.00000000 -0.48625897
69 0.16566205 0.00000000 0.31682393 -0.30209995 0.00000000
70 0.00000000 0.61790389 0.00000000 0.00000000 -1.10916963
11 12 13 14 15
1 -2.78492203 0.65516339 0.23037324 0.00000000 0.00000000
2 -1.31898594 0.50561590 0.05603750 0.00000000 0.00000000
3 6.65919635 -2.15557879 -0.63983835 0.00000000 0.00000000
4 -0.62474084 0.37926580 0.04861022 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.12020973 -2.09782623
6 0.00000000 0.00000000 0.00000000 -2.09782623 0.12020973
7 0.09125500 -0.18488835 -1.48523901 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.45647854 7.96618243
9 0.00000000 0.00000000 0.00000000 7.96618243 -0.45647854
10 -0.33276079 0.72222768 5.54682429 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.08593242 -1.49963974
12 0.00000000 0.00000000 0.00000000 -1.49963974 0.08593242
13 0.23254549 -0.53236859 -1.07998545 0.00000000 0.00000000
14 -0.05977831 0.01098961 0.03638566 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00021280 0.00371360
17 -0.05977831 0.01098961 0.03638566 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00371360 -0.00021280
19 -0.05216917 0.01992199 -0.05382329 0.00000000 0.00000000
20 -0.93762734 0.30674154 -0.06171860 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00179475 -0.03132087
23 -0.93762734 0.30674154 -0.06171860 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.03132087 0.00179475
25 -0.98810885 0.26753888 0.61461998 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.17774006 -3.10181016
27 0.00000000 0.00000000 0.00000000 -1.38717167 0.07948777
28 0.05865661 -0.10843477 -0.99030619 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.07948777 -1.38717167
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.07935282 -1.38481656
32 0.00000000 0.00000000 0.00000000 -3.10181016 0.17774006
33 0.05865661 -0.10843477 -0.99030619 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -1.38481656 0.07935282
35 0.12913912 -0.27917208 -2.15355823 0.00000000 0.00000000
36 -0.84826043 -2.84559371 0.27159597 0.00000000 0.00000000
37 -0.19799020 -1.37859804 0.07229906 0.00000000 0.00000000
38 1.36184592 6.81068424 -0.74323560 0.00000000 0.00000000
39 0.04225622 -0.64251739 0.12898714 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.04003216 -0.69861660
41 0.00000000 0.00000000 0.00000000 -0.69861660 0.04003216
42 0.15276494 -0.14921114 1.31891425 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.15045241 2.62560277
44 0.00000000 0.00000000 0.00000000 2.62560277 -0.15045241
45 -0.59584914 0.56728926 -4.88735214 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.02141793 -0.37377244
47 0.00000000 0.00000000 0.00000000 -0.37377244 0.02141793
48 0.46022464 -0.40977841 0.87789618 0.00000000 0.00000000
49 -0.02062449 -0.05992888 0.03714212 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00074455 -0.01299351
52 -0.02062449 -0.05992888 0.03714212 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.01299351 0.00074455
54 -0.00854164 -0.05796955 -0.05337224 0.00000000 0.00000000
55 -0.19874124 -1.00131107 -0.04332626 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00563560 0.09834901
58 -0.19874124 -1.00131107 -0.04332626 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.09834901 -0.00563560
60 -0.26326029 -1.02094924 0.61864066 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.05971396 -1.04209123
62 0.00000000 0.00000000 0.00000000 -0.46603736 0.02670489
63 0.08896037 -0.09101187 0.88233794 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.02670489 -0.46603736
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.02617418 -0.45677573
67 0.00000000 0.00000000 0.00000000 -1.04209123 0.05971396
68 0.08896037 -0.09101187 0.88233794 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.45677573 0.02617418
70 0.23217375 -0.21877110 1.90604755 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 0.75373344 0.25440481 -0.09717376 0.05969114 0.00000000
6 0.25440481 -0.75373344 -0.05969114 -0.09717376 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -2.86707829 -0.96771415 0.39535681 -0.24285670 0.00000000
9 -0.96771415 2.86707829 0.24285670 0.39535681 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.66154791 0.22328978 -0.09000495 0.05528754 0.00000000
12 0.22328978 -0.66154791 -0.05528754 -0.09000495 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.11144840
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00021633
16 0.06557043 0.02213174 0.07462027 -0.04583716 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.11144840
18 0.02213174 -0.06557043 0.04583716 0.07462027 0.00000000
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69 -0.66645719 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.34480158 -4.08905655 -0.03716194 -0.35974139
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.09871768 -0.74496611 -0.04603966 -0.03037795 0.00000000
2 -0.00884456 -0.02317003 -0.03558639 0.36200992 0.00000000
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55 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01101956 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.07063033 0.17698303 3.28943421 -3.37028586
59 -0.00091586 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.10889715 0.48736563 3.23372092 -3.42626702
61 2.44222842 0.00000000 0.00000000 0.00000000 0.00000000
62 0.09077499 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105
64 1.09219775 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.07773485 0.00000000 0.00000000 0.00000000 0.00000000
67 0.20297904 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.64059893 1.61937997 -0.06822474 -0.22852105
69 0.08957294 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.75123994 3.27974153 -0.03113521 -0.36050355
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49846231
2 0.05894817
3 0.24875010
4 0.34795886
5 0.44010205
6 0.44010205
7 0.51639448
8 0.60657137
9 0.60657137
10 0.85529094
11 1.14761426
12 1.24421392
13 1.63598094
14 1.82861587
15 1.82861587
16 1.90384628
17 1.90384628
18 1.92242635
19 1.92242635
20 2.04808249
21 2.04808249
22 2.04991079
23 2.13142671
24 2.13142671
25 2.20328958
26 2.37849268
27 2.37849268
28 2.98343027
29 3.05360672
30 3.15956548
31 4.38900444
32 4.40591825
33 4.40591825
34 4.52605282
35 4.52605282
36 4.76782360
37 5.99145859
38 5.99145859
39 6.03399975
40 6.04695749
41 6.04695749
42 6.05383318
43 6.05383318
44 6.08426295
45 6.08426295
46 6.09098328
47 6.09098328
48 6.17533722
49 6.17533722
50 6.45445432
51 8.04269538
52 8.04269538
53 8.10873366
54 8.10873366
55 8.17279520
56 8.17279520
57 8.18754652
58 8.35078569
59 8.35078569
60 8.92562117
61 9.62543551
62 9.69117664
63 9.69117664
64 9.70120614
65 9.76112163
66 9.76112163
67 9.84364985
68 9.96960399
69 22.39500541
70 23.09642188
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49846231
2 0.05894817
3 0.24875010
4 0.34795886
5 0.44010205
6 0.44010205
7 0.51639448
8 0.60657137
9 0.60657137
10 0.85529094
11 1.14761426
12 1.24421392
13 1.63598094
14 1.82861587
15 1.82861587
16 1.90384628
17 1.90384628
18 1.92242635
19 1.92242635
20 2.04808249
21 2.04808249
22 2.04991079
23 2.13142671
24 2.13142671
25 2.20328958
26 2.37849268
27 2.37849268
28 2.98343027
29 3.05360672
30 3.15956548
31 4.38900444
32 4.40591825
33 4.40591825
34 4.52605282
35 4.52605282
36 4.76782360
37 5.99145859
38 5.99145859
39 6.03399975
40 6.04695749
41 6.04695749
42 6.05383318
43 6.05383318
44 6.08426295
45 6.08426295
46 6.09098328
47 6.09098328
48 6.17533722
49 6.17533722
50 6.45445432
51 8.04269538
52 8.04269538
53 8.10873366
54 8.10873366
55 8.17279520
56 8.17279520
57 8.18754652
58 8.35078569
59 8.35078569
60 8.92562117
61 9.62543551
62 9.69117664
63 9.69117664
64 9.70120614
65 9.76112163
66 9.76112163
67 9.84364985
68 9.96960399
69 22.39500541
70 23.09642188
Total CPU time for UHF = 2.227 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.292 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.300686 | 8.182094 |
| 2 | 0.329183 | 8.957514 |
| 3 | 0.457490 | 12.448931 |
| 4 | 0.479053 | 13.035690 |
| 5 | 0.562833 | 15.315470 |
| 6 | 0.562833 | 15.315470 |
| 7 | 0.606568 | 16.505543 |
| 8 | 0.606568 | 16.505543 |
| 9 | 0.624341 | 16.989182 |
| 10 | 0.625786 | 17.028516 |
| 11 | 0.674774 | 18.361529 |
| 12 | 0.704887 | 19.180945 |
| 13 | 0.830251 | 22.592273 |
| 14 | 0.830251 | 22.592273 |
| 15 | 0.842180 | 22.916879 |
| 16 | 0.842180 | 22.916879 |
| 17 | 1.053322 | 28.662362 |
| 18 | 1.066262 | 29.014479 |
| 19 | 1.252180 | 34.073540 |
| 20 | 1.259115 | 34.262257 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.179404 1.390994 0.305261
3 -0.000000 -0.000000 0.424958 0.180590 0.055079
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 0.000000 -0.000000 0.000000 0.000000 0.000000
7 0.923897 0.972185 -0.000000 1.798730 0.727367
8 0.972185 -0.923897 -0.000000 1.798730 0.727367
9 -0.000000 -0.000000 0.000000 0.000000 0.000000
10 -0.000000 -0.000000 -0.379996 0.144397 0.060241
11 0.000000 0.000000 -0.668428 0.446797 0.200991
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.124314 -0.006218 0.000000 0.015493 0.008575
14 0.006218 0.124314 -0.000000 0.015493 0.008575
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 0.185034 0.034238 0.024337
19 0.000000 -0.000000 -0.054657 0.002987 0.002494
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.182094 eV f = 0.0000 <S**2> = 0.2977
-------------------------------------------------------------
1A -> 2A = 0.688955
1A -> 4A = -0.131982
1B -> 2B = -0.688955
1B -> 4B = -0.131982
-------------------------------------------------------------
Excitation n. 2: 8.957514 eV f = 0.3053 <S**2> = 0.1517
-------------------------------------------------------------
1A -> 2A = -0.688890
1A -> 4A = 0.100795
1B -> 2B = -0.688890
1B -> 4B = -0.100795
-------------------------------------------------------------
Excitation n. 3: 12.448931 eV f = 0.0551 <S**2> = 1.1431
-------------------------------------------------------------
1A -> 3A = -0.693512
1B -> 3B = -0.693512
-------------------------------------------------------------
Excitation n. 4: 13.035690 eV f = 0.0000 <S**2> = 0.9807
-------------------------------------------------------------
1A -> 3A = 0.698320
1B -> 3B = -0.698320
-------------------------------------------------------------
Excitation n. 5: 15.315470 eV f = 0.0000 <S**2> = 1.2249
-------------------------------------------------------------
1A -> 5A = -0.687080
1A -> 8A = 0.156372
1B -> 5B = 0.633088
1B -> 6B = -0.270114
1B -> 8B = 0.102332
1B -> 9B = 0.120379
-------------------------------------------------------------
Excitation n. 6: 15.315470 eV f = 0.0000 <S**2> = 1.2249
-------------------------------------------------------------
1A -> 6A = -0.687080
1A -> 9A = -0.156372
1B -> 5B = -0.270114
1B -> 6B = -0.633088
1B -> 8B = -0.120379
1B -> 9B = 0.102332
-------------------------------------------------------------
Excitation n. 7: 16.505543 eV f = 0.7274 <S**2> = 0.8079
-------------------------------------------------------------
1A -> 5A = 0.675056
1A -> 8A = -0.200816
1B -> 5B = 0.654331
1B -> 6B = -0.175062
1B -> 8B = 0.150391
1B -> 9B = 0.133079
-------------------------------------------------------------
Excitation n. 8: 16.505543 eV f = 0.7274 <S**2> = 0.8079
-------------------------------------------------------------
1A -> 6A = -0.675056
1A -> 9A = -0.200816
1B -> 5B = 0.175062
1B -> 6B = 0.654331
1B -> 8B = 0.133079
1B -> 9B = -0.150391
-------------------------------------------------------------
Excitation n. 9: 16.989182 eV f = 0.0000 <S**2> = 0.9729
-------------------------------------------------------------
1A -> 2A = -0.135349
1A -> 4A = -0.684106
1B -> 2B = 0.135349
1B -> 4B = -0.684106
-------------------------------------------------------------
Excitation n. 10: 17.028516 eV f = 0.0602 <S**2> = 0.8964
-------------------------------------------------------------
1A -> 2A = 0.121088
1A -> 4A = 0.642619
1A -> 7A = 0.255119
1B -> 2B = 0.121088
1B -> 4B = -0.642619
1B -> 7B = -0.255119
-------------------------------------------------------------
Excitation n. 11: 18.361529 eV f = 0.2010 <S**2> = 1.1175
-------------------------------------------------------------
1A -> 4A = -0.272347
1A -> 7A = 0.634979
1A -> 10A = 0.122087
1B -> 4B = 0.272347
1B -> 7B = -0.634979
1B -> 10B = -0.122087
-------------------------------------------------------------
Excitation n. 12: 19.180945 eV f = 0.0000 <S**2> = 0.6853
-------------------------------------------------------------
1A -> 7A = -0.684787
1A -> 10A = -0.133762
1B -> 7B = -0.684787
1B -> 10B = -0.133762
-------------------------------------------------------------
Excitation n. 13: 22.592273 eV f = 0.0086 <S**2> = 1.1903
-------------------------------------------------------------
1A -> 5A = -0.118495
1A -> 6A = 0.163295
1A -> 8A = -0.441999
1A -> 9A = -0.512534
1B -> 5B = -0.166585
1B -> 6B = -0.113824
1B -> 8B = 0.670507
-------------------------------------------------------------
Excitation n. 14: 22.592273 eV f = 0.0086 <S**2> = 1.1903
-------------------------------------------------------------
1A -> 5A = -0.163295
1A -> 6A = -0.118495
1A -> 8A = -0.512534
1A -> 9A = 0.441999
1B -> 5B = -0.113824
1B -> 6B = 0.166585
1B -> 9B = 0.670507
-------------------------------------------------------------
Excitation n. 15: 22.916879 eV f = 0.0000 <S**2> = 0.7764
-------------------------------------------------------------
1A -> 5A = -0.143248
1A -> 8A = -0.644655
1A -> 9A = -0.241494
1B -> 5B = 0.157732
1B -> 8B = -0.643227
1B -> 9B = -0.245272
-------------------------------------------------------------
Excitation n. 16: 22.916879 eV f = 0.0000 <S**2> = 0.7764
-------------------------------------------------------------
1A -> 6A = 0.143248
1A -> 8A = 0.241494
1A -> 9A = -0.644655
1B -> 6B = 0.157732
1B -> 8B = -0.245272
1B -> 9B = 0.643227
-------------------------------------------------------------
Excitation n. 17: 28.662362 eV f = 0.0000 <S**2> = 1.2772
-------------------------------------------------------------
1A -> 7A = -0.126210
1A -> 10A = 0.685914
1B -> 7B = -0.126210
1B -> 10B = 0.685914
-------------------------------------------------------------
Excitation n. 18: 29.014479 eV f = 0.0243 <S**2> = 0.7221
-------------------------------------------------------------
1A -> 7A = 0.116671
1A -> 10A = -0.687930
1B -> 7B = -0.116671
1B -> 10B = 0.687930
-------------------------------------------------------------
Excitation n. 19: 34.073540 eV f = 0.0025 <S**2> = 1.0724
-------------------------------------------------------------
1A -> 11A = -0.691808
1B -> 11B = -0.691808
-------------------------------------------------------------
Excitation n. 20: 34.262257 eV f = 0.0000 <S**2> = 0.9821
-------------------------------------------------------------
1A -> 11A = 0.683486
1A -> 12A = -0.148254
1B -> 11B = -0.683486
1B -> 12B = -0.148254
Thomas-Reiche-Kuhn sum rule = 2.120288
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.718 seconds
Reference in New Issue Copy Permalink