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sfBSE/output/H2/CIS/h2_cis_quack_1.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000112 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.442137 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 0.9448630627
------------------
Nuclear repulsion energy = 1.0583544214
------------------
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 = 1.135 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9836700835 | -0.9030820107 | 1.000000 |
| 2 | -1.0598667387 | -0.7821407122 | 0.031283 |
| 3 | -1.0636074280 | -0.7629942593 | 0.014394 |
| 4 | -1.0643455474 | -0.7596543172 | 0.007989 |
| 5 | -1.0645818111 | -0.7589947596 | 0.004601 |
| 6 | -1.0646628851 | -0.7588483627 | 0.002687 |
| 7 | -1.0646909967 | -0.7588127272 | 0.001578 |
| 8 | -1.0647007622 | -0.7588034228 | 0.000929 |
| 9 | -1.0647041558 | -0.7588008558 | 0.000547 |
| 10 | -1.0647053352 | -0.7588001148 | 0.000322 |
| 11 | -1.0647057451 | -0.7587998926 | 0.000190 |
| 12 | -1.0647058876 | -0.7587998238 | 0.000112 |
| 13 | -1.0647059371 | -0.7587998019 | 0.000066 |
| 14 | -1.0647059543 | -0.7587997947 | 0.000039 |
| 15 | -1.0647059603 | -0.7587997924 | 0.000023 |
| 16 | -1.0647059624 | -0.7587997916 | 0.000014 |
| 17 | -1.0647059631 | -0.7587997913 | 0.000008 |
| 18 | -1.0647059633 | -0.7587997912 | 0.000005 |
| 19 | -1.0647059634 | -0.7587997912 | 0.000003 |
| 20 | -1.0647059635 | -0.7587997912 | 0.000002 |
| 21 | -1.0647059635 | -0.7587997912 | 0.000001 |
| 22 | -1.0647059635 | -0.7587997912 | 0.000001 |
| 23 | -1.0647059635 | -0.7587997912 | 0.000000 |
| 24 | -1.0647059635 | -0.7587997912 | 0.000000 |
| 25 | -1.0647059635 | -0.7587997912 | 0.000000 |
| 26 | -1.0647059635 | -0.7587997912 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.8818601761 au
One-electron a energy: -1.4409300880 au
One-electron b energy: -1.4409300880 au
Kinetic energy: 1.4560447098 au
Kinetic a energy: 0.7280223549 au
Kinetic b energy: 0.7280223549 au
Potential energy: -4.3379048858 au
Potential a energy: -2.1689524429 au
Potential b energy: -2.1689524429 au
-------------------------------------------------
Two-electron energy: 0.7587997912 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.7587997912 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.5175995824 au
Hartree aa energy: 0.3793998956 au
Hartree ab energy: 0.7587997912 au
Hartree bb energy: 0.3793998956 au
Exchange energy: -0.7587997912 au
Exchange a energy: -0.3793998956 au
Exchange b energy: -0.3793998956 au
-------------------------------------------------
Electronic energy: -2.1230603849 au
Nuclear repulsion: 1.0583544214 au
UHF energy: -1.0647059635 au
-------------------------------------------------
UHF HOMO a energy: -18.561711 eV
UHF LUMO a energy: 4.474114 eV
UHF HOMOa-LUMOa gap: 23.035825 eV
-------------------------------------------------
UHF HOMO b energy: -18.561711 eV
UHF LUMO b energy: 4.474114 eV
UHF HOMOb-LUMOb gap : 23.035825 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 1.02978501 -0.27082979 -0.03618255 0.00000000 0.00000000
2 -0.05879571 0.39035418 -0.01808022 0.00000000 0.00000000
3 -0.27466760 4.64165644 -1.38545759 0.00000000 0.00000000
4 -0.24203975 -4.55071976 1.08466136 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.10517173 0.43458006
6 0.00000000 0.00000000 0.00000000 0.43458006 0.10517173
7 0.01330926 0.05168823 0.04434266 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490901
9 0.00000000 0.00000000 0.00000000 -1.56490901 -0.37872005
10 -0.01146888 0.15878628 -0.10906220 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.18868802 0.77967771
12 0.00000000 0.00000000 0.00000000 0.77967771 0.18868802
13 0.01030052 0.86007539 0.17668472 0.00000000 0.00000000
14 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00022449 -0.00092760
17 0.00079979 -0.02258368 0.02034432 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00092760 -0.00022449
19 0.00368355 0.01142835 0.05164060 0.00000000 0.00000000
20 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00296320 0.01224422
23 0.00245721 -0.15610519 0.17700023 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.01224422 0.00296320
25 -0.00487555 -0.04967582 0.31583314 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.15459017 0.63878199
27 0.00000000 0.00000000 0.00000000 0.28567199 0.06913483
28 0.00317304 -0.00232031 0.02886929 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.06913483 0.28567199
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.07049129 0.29127703
32 0.00000000 0.00000000 0.00000000 0.63878199 0.15459017
33 0.00317304 -0.00232031 0.02886929 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.29127703 0.07049129
35 0.00700910 0.02791564 0.11791812 0.00000000 0.00000000
36 1.02978476 0.27082997 -0.03618258 0.00000000 0.00000000
37 -0.05879580 -0.39035422 -0.01808002 0.00000000 0.00000000
38 -0.27466789 -4.64165692 -1.38545549 0.00000000 0.00000000
39 -0.24203987 4.55072007 1.08465956 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.10517172 0.43458004
41 0.00000000 0.00000000 0.00000000 0.43458004 0.10517172
42 -0.01330927 0.05168821 -0.04434268 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.37872005 -1.56490900
44 0.00000000 0.00000000 0.00000000 -1.56490900 -0.37872005
45 0.01146889 0.15878632 0.10906212 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.18868796 0.77967746
47 0.00000000 0.00000000 0.00000000 0.77967746 0.18868796
48 -0.01030051 0.86007528 -0.17668510 0.00000000 0.00000000
49 0.00079979 0.02258369 0.02034431 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00022449 0.00092761
52 0.00079979 0.02258369 0.02034431 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00092761 0.00022449
54 0.00368355 -0.01142833 0.05164060 0.00000000 0.00000000
55 0.00245720 0.15610524 0.17700017 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00296319 -0.01224418
58 0.00245720 0.15610524 0.17700017 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01224418 -0.00296319
60 -0.00487556 0.04967592 0.31583312 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.15459016 0.63878196
62 0.00000000 0.00000000 0.00000000 0.28567198 0.06913482
63 -0.00317304 -0.00232032 -0.02886929 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.06913482 0.28567198
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.07049128 0.29127701
67 0.00000000 0.00000000 0.00000000 0.63878196 0.15459016
68 -0.00317304 -0.00232032 -0.02886929 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.29127701 0.07049128
70 -0.00700910 0.02791559 -0.11791813 0.00000000 0.00000000
6 7 8 9 10
1 -0.04392114 0.34648361 0.00000000 0.00000000 -1.79975999
2 1.86617835 -0.62510654 0.00000000 0.00000000 -0.46408172
3 16.26671025 -1.51015548 0.00000000 0.00000000 3.95258725
4 -4.59569221 0.48362394 0.00000000 0.00000000 -0.21471340
5 0.00000000 0.00000000 -0.39666613 0.05486059 0.00000000
6 0.00000000 0.00000000 0.05486059 0.39666613 0.00000000
7 0.07259541 0.29020811 0.00000000 0.00000000 -0.01382898
8 0.00000000 0.00000000 0.37293214 -0.05157807 0.00000000
9 0.00000000 0.00000000 -0.05157807 -0.37293214 0.00000000
10 0.91852429 -0.80012555 0.00000000 0.00000000 -0.12598787
11 0.00000000 0.00000000 -3.22221326 0.44564558 0.00000000
12 0.00000000 0.00000000 0.44564558 3.22221326 0.00000000
13 3.02131558 2.43828721 0.00000000 0.00000000 0.83803720
14 -0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.06708002 0.00927745 0.00000000
17 -0.06470657 0.02441391 0.00000000 0.00000000 -0.05213135
18 0.00000000 0.00000000 0.00927745 0.06708002 0.00000000
19 0.04167435 0.05532840 0.00000000 0.00000000 -0.16112626
20 -0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.73031754 0.10100597 0.00000000
23 -0.40447849 0.01177831 0.00000000 0.00000000 -0.71164379
24 0.00000000 0.00000000 0.10100597 0.73031754 0.00000000
25 0.01335850 0.78288761 0.00000000 0.00000000 -0.78354172
26 0.00000000 0.00000000 -0.48659489 0.06729811 0.00000000
27 0.00000000 0.00000000 0.03009663 0.21761185 0.00000000
28 -0.04893720 0.17679641 0.00000000 0.00000000 0.00082211
29 0.00000000 0.00000000 -0.21761185 0.03009663 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.32800783 0.04536485 0.00000000
32 0.00000000 0.00000000 0.06729811 0.48659489 0.00000000
33 -0.04893720 0.17679641 0.00000000 0.00000000 0.00082211
34 0.00000000 0.00000000 0.04536485 0.32800783 0.00000000
35 -0.01020973 0.53013177 0.00000000 0.00000000 -0.12476872
36 0.04392100 0.34648359 0.00000000 0.00000000 -1.79975975
37 -1.86617826 -0.62510711 0.00000000 0.00000000 -0.46408594
38 -16.26671050 -1.51015887 0.00000000 0.00000000 3.95256603
39 4.59569235 0.48362425 0.00000000 0.00000000 -0.21471224
40 0.00000000 0.00000000 0.39666619 -0.05486059 0.00000000
41 0.00000000 0.00000000 -0.05486059 -0.39666619 0.00000000
42 0.07259541 -0.29020810 0.00000000 0.00000000 0.01382903
43 0.00000000 0.00000000 -0.37293239 0.05157811 0.00000000
44 0.00000000 0.00000000 0.05157811 0.37293239 0.00000000
45 0.91852428 0.80012575 0.00000000 0.00000000 0.12598943
46 0.00000000 0.00000000 3.22221335 -0.44564559 0.00000000
47 0.00000000 0.00000000 -0.44564559 -3.22221335 0.00000000
48 3.02131577 -2.43828636 0.00000000 0.00000000 -0.83803159
49 0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.06708002 0.00927745 0.00000000
52 0.06470657 0.02441392 0.00000000 0.00000000 -0.05213132
53 0.00000000 0.00000000 0.00927745 0.06708002 0.00000000
54 -0.04167434 0.05532839 0.00000000 0.00000000 -0.16112631
55 0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.73031755 0.10100597 0.00000000
58 0.40447855 0.01177832 0.00000000 0.00000000 -0.71164383
59 0.00000000 0.00000000 0.10100597 0.73031755 0.00000000
60 -0.01335845 0.78288753 0.00000000 0.00000000 -0.78354245
61 0.00000000 0.00000000 0.48659499 -0.06729812 0.00000000
62 0.00000000 0.00000000 -0.03009664 -0.21761189 0.00000000
63 -0.04893720 -0.17679642 0.00000000 0.00000000 -0.00082214
64 0.00000000 0.00000000 0.21761189 -0.03009664 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.32800787 -0.04536486 0.00000000
67 0.00000000 0.00000000 -0.06729812 -0.48659499 0.00000000
68 -0.04893720 -0.17679642 0.00000000 0.00000000 -0.00082214
69 0.00000000 0.00000000 -0.04536486 -0.32800787 0.00000000
70 -0.01020973 -0.53013177 0.00000000 0.00000000 0.12476872
11 12 13 14 15
1 0.27471914 1.63788078 0.00000000 0.00000000 0.00000000
2 -16.90306523 7.42420975 0.00000000 0.00000000 0.00000000
3 -76.21098051 15.13930063 0.00000000 0.00000000 0.00000000
4 2.65710505 1.87354617 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 1.27951878 0.07065952 0.00000000
6 0.00000000 0.00000000 0.07065952 -1.27951878 0.00000000
7 -0.10500065 -0.16736568 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -4.92071215 -0.27173900 0.00000000
9 0.00000000 0.00000000 -0.27173900 4.92071215 0.00000000
10 -5.88817441 1.62796115 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.89521867 0.04943712 0.00000000
12 0.00000000 0.00000000 0.04943712 -0.89521867 0.00000000
13 -21.21557585 6.67221311 0.00000000 0.00000000 0.00000000
14 0.09085135 0.10763520 0.00000000 0.00000000 -0.07668410
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000882
16 0.00000000 0.00000000 -0.00654586 -0.00036149 0.00000000
17 0.09085135 0.10763520 0.00000000 0.00000000 0.07668410
18 0.00000000 0.00000000 -0.00036149 0.00654586 0.00000000
19 -0.15844308 -0.01753359 0.00000000 0.00000000 0.00000000
20 -0.60436413 1.62652780 0.00000000 0.00000000 0.50510023
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00005811
22 0.00000000 0.00000000 0.05143130 0.00284022 0.00000000
23 -0.60436413 1.62652780 0.00000000 0.00000000 -0.50510023
24 0.00000000 0.00000000 0.00284022 -0.05143130 0.00000000
25 -3.23666287 2.36942817 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 1.93230879 0.10670887 0.00000000
27 0.00000000 0.00000000 0.04772166 -0.86415476 0.00000000
28 0.05820140 0.09565224 0.00000000 0.00000000 -0.01436920
29 0.00000000 0.00000000 0.86415476 0.04772166 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000165
31 0.00000000 0.00000000 0.89217662 0.04926912 0.00000000
32 0.00000000 0.00000000 0.10670887 -1.93230879 0.00000000
33 0.05820140 0.09565224 0.00000000 0.00000000 0.01436920
34 0.00000000 0.00000000 0.04926912 -0.89217662 0.00000000
35 -0.03281690 0.05701702 0.00000000 0.00000000 0.00000000
36 -0.27471970 -1.63788106 0.00000000 0.00000000 0.00000000
37 16.90306505 -7.42420978 0.00000000 0.00000000 0.00000000
38 76.21098157 -15.13930023 0.00000000 0.00000000 0.00000000
39 -2.65710507 -1.87354613 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 1.27951873 0.07065952 0.00000000
41 0.00000000 0.00000000 0.07065952 -1.27951873 0.00000000
42 -0.10500065 -0.16736569 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -4.92071217 -0.27173900 0.00000000
44 0.00000000 0.00000000 -0.27173900 4.92071217 0.00000000
45 -5.88817435 1.62796124 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.89521838 0.04943710 0.00000000
47 0.00000000 0.00000000 0.04943710 -0.89521838 0.00000000
48 -21.21557621 6.67221299 0.00000000 0.00000000 0.00000000
49 -0.09085136 -0.10763520 0.00000000 0.00000000 -0.07668410
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000882
51 0.00000000 0.00000000 0.00654587 0.00036149 0.00000000
52 -0.09085136 -0.10763520 0.00000000 0.00000000 0.07668410
53 0.00000000 0.00000000 0.00036149 -0.00654587 0.00000000
54 0.15844303 0.01753357 0.00000000 0.00000000 0.00000000
55 0.60436392 -1.62652789 0.00000000 0.00000000 0.50510017
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00005811
57 0.00000000 0.00000000 -0.05143113 -0.00284021 0.00000000
58 0.60436392 -1.62652789 0.00000000 0.00000000 -0.50510017
59 0.00000000 0.00000000 -0.00284021 0.05143113 0.00000000
60 3.23666271 -2.36942824 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 1.93230874 0.10670887 0.00000000
62 0.00000000 0.00000000 0.04772166 -0.86415474 0.00000000
63 0.05820140 0.09565223 0.00000000 0.00000000 0.01436921
64 0.00000000 0.00000000 0.86415474 0.04772166 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000165
66 0.00000000 0.00000000 0.89217657 0.04926912 0.00000000
67 0.00000000 0.00000000 0.10670887 -1.93230874 0.00000000
68 0.05820140 0.09565223 0.00000000 0.00000000 -0.01436921
69 0.00000000 0.00000000 0.04926912 -0.89217657 0.00000000
70 -0.03281688 0.05701701 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.03679586 0.00000000 0.00000000 0.00000000
2 0.00000000 -2.30755219 0.00000000 0.00000000 0.00000000
3 0.00000000 -1.76259914 0.00000000 0.00000000 0.00000000
4 0.00000000 0.43922641 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.33062649 0.11487754 0.00000000
6 0.00000000 0.00000000 0.11487754 0.33062649 0.00000000
7 0.00000000 0.20814348 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -2.64627400 0.91945884 0.00000000
9 0.00000000 0.00000000 0.91945884 2.64627400 0.00000000
10 0.00000000 0.01021183 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -3.13665869 1.08984502 0.00000000
12 0.00000000 0.00000000 1.08984502 3.13665869 0.00000000
13 0.00000000 2.42993221 0.00000000 0.00000000 0.00000000
14 -0.00000764 0.08587279 0.00000000 0.00000000 0.01677581
15 0.08854717 0.00000000 0.00000000 0.00000000 0.00001069
16 0.00000000 0.00000000 -0.25460034 0.08846194 0.00000000
17 0.00000764 0.08587279 0.00000000 0.00000000 -0.01677581
18 0.00000000 0.00000000 0.08846194 0.25460034 0.00000000
19 0.00000000 0.21467372 0.00000000 0.00000000 0.00000000
20 0.00005032 0.13132759 0.00000000 0.00000000 1.56605374
21 -0.58323951 0.00000000 0.00000000 0.00000000 0.00099817
22 0.00000000 0.00000000 -2.67142581 0.92819794 0.00000000
23 -0.00005032 0.13132759 0.00000000 0.00000000 -1.56605374
24 0.00000000 0.00000000 0.92819794 2.67142581 0.00000000
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32 0.44789108 0.35308744 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 -6.78169280 59.00258859 -70.87490072
37 0.00000000 0.00000000 -125.71886633 -24.32426920 26.11911578
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46 -0.72797180 0.92343154 0.00000000 0.00000000 0.00000000
47 -0.92343154 -0.72797180 0.00000000 0.00000000 0.00000000
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51 2.18876442 -2.77644562 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 1.16079937 3.30606675 -3.02389597
53 2.77644562 2.18876442 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -1.59608049 1.77772674 -4.88185660
55 0.00000000 0.00000000 -10.40255303 2.40811823 -2.57720405
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 1.33323505 -1.69120742 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -10.40255303 2.40811823 -2.57720405
59 1.69120742 1.33323505 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -25.06233467 0.86429642 -2.98149133
61 -0.35308743 0.44789108 0.00000000 0.00000000 0.00000000
62 -0.20030298 -0.15790550 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -15.92513917 0.34066330 -0.28529304
64 -0.15790550 0.20030298 0.00000000 0.00000000 0.00000000
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66 -1.30361236 1.65363106 0.00000000 0.00000000 0.00000000
67 -0.44789108 -0.35308743 0.00000000 0.00000000 0.00000000
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69 -1.65363106 -1.30361236 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -33.28015037 2.21997714 0.43590601
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.02978476 0.27082997 0.03618258 0.00000000 0.00000000
2 0.05879580 -0.39035422 0.01808002 0.00000000 0.00000000
3 0.27466789 -4.64165692 1.38545549 0.00000000 0.00000000
4 0.24203987 4.55072008 -1.08465956 0.00000000 0.00000000
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17 -0.00079979 0.02258369 -0.02034431 0.00000000 0.00000000
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19 -0.00368355 -0.01142833 -0.05164060 0.00000000 0.00000000
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23 -0.00245720 0.15610524 -0.17700017 0.00000000 0.00000000
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28 -0.00317304 0.00232032 -0.02886929 0.00000000 0.00000000
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33 -0.00317304 0.00232032 -0.02886929 0.00000000 0.00000000
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58 -0.00245721 -0.15610519 -0.17700023 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.28910593 0.07892459
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6 7 8 9 10
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2 1.86617826 -0.62510711 0.00000000 0.00000000 -0.46408594
3 16.26671050 -1.51015887 0.00000000 0.00000000 3.95256603
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37 -1.86617835 -0.62510654 0.00000000 0.00000000 -0.46408172
38 -16.26671025 -1.51015548 0.00000000 0.00000000 3.95258724
39 4.59569221 0.48362394 0.00000000 0.00000000 -0.21471340
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48 3.02131558 -2.43828721 0.00000000 0.00000000 -0.83803720
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54 -0.04167435 0.05532840 0.00000000 0.00000000 -0.16112626
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44 2.78542867 2.11968558 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -124.26634674 1.04448563 -0.85072241
46 0.71208641 -0.93573591 0.00000000 0.00000000 0.00000000
47 0.93573591 0.71208641 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -8.03806594 -1.04615850 -1.23388279
49 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -2.14100246 2.81344068 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -1.16079937 -3.30606676 3.02389596
53 -2.81344068 -2.14100246 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 1.59608050 -1.77772675 4.88185660
55 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -1.30414197 1.71374210 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 10.40255304 -2.40811823 2.57720404
59 -1.71374210 -1.30414197 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 25.06233468 -0.86429642 2.98149133
61 0.34538256 -0.45385906 0.00000000 0.00000000 0.00000000
62 0.20297194 0.15445978 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304
64 0.15445978 -0.20297194 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.27516568 -1.67566505 0.00000000 0.00000000 0.00000000
67 0.45385906 0.34538256 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 15.92513918 -0.34066329 0.28529304
69 1.67566505 1.27516568 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 33.28015037 -2.21997713 -0.43590602
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.68213030
2 0.16442065
3 0.19609012
4 0.47912633
5 0.47912633
6 0.56023110
7 0.78414867
8 0.79202693
9 0.79202693
10 0.99857209
11 1.07316751
12 1.52450226
13 1.71503177
14 1.71503177
15 2.00060809
16 2.00060809
17 2.15109842
18 2.21746418
19 2.21746418
20 2.55785715
21 2.55785715
22 2.62039363
23 2.62039363
24 2.77511188
25 2.84568054
26 3.30704845
27 3.77553136
28 3.85513617
29 3.85513617
30 4.19105477
31 4.19105477
32 5.10301552
33 5.62915125
34 5.76596532
35 5.76596532
36 5.77709625
37 5.77709625
38 6.87086621
39 6.87086621
40 6.90574840
41 6.90574840
42 6.99777558
43 7.12083802
44 7.12083802
45 7.18143462
46 7.18143462
47 7.27560401
48 7.45130970
49 7.45130970
50 7.89437530
51 7.89437530
52 8.90170851
53 8.93552211
54 9.18249457
55 9.18249457
56 9.66164553
57 10.15119295
58 10.15119295
59 10.77474813
60 10.77474813
61 11.30542223
62 11.38524574
63 11.38524574
64 13.63025898
65 13.85132950
66 15.22384081
67 15.22384081
68 18.34049240
69 27.56147608
70 34.44247514
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.68213030
2 0.16442065
3 0.19609012
4 0.47912633
5 0.47912633
6 0.56023110
7 0.78414867
8 0.79202693
9 0.79202693
10 0.99857209
11 1.07316751
12 1.52450226
13 1.71503177
14 1.71503177
15 2.00060809
16 2.00060809
17 2.15109842
18 2.21746418
19 2.21746418
20 2.55785715
21 2.55785715
22 2.62039363
23 2.62039363
24 2.77511188
25 2.84568054
26 3.30704845
27 3.77553136
28 3.85513617
29 3.85513617
30 4.19105477
31 4.19105477
32 5.10301552
33 5.62915125
34 5.76596532
35 5.76596532
36 5.77709625
37 5.77709625
38 6.87086621
39 6.87086621
40 6.90574840
41 6.90574840
42 6.99777558
43 7.12083802
44 7.12083802
45 7.18143462
46 7.18143462
47 7.27560401
48 7.45130970
49 7.45130970
50 7.89437530
51 7.89437530
52 8.90170851
53 8.93552211
54 9.18249457
55 9.18249457
56 9.66164553
57 10.15119295
58 10.15119295
59 10.77474813
60 10.77474813
61 11.30542223
62 11.38524574
63 11.38524574
64 13.63025898
65 13.85132950
66 15.22384081
67 15.22384081
68 18.34049240
69 27.56147608
70 34.44247514
Total CPU time for UHF = 1.992 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.044 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.511351 | 13.914561 |
| 2 | 0.552753 | 15.041180 |
| 3 | 0.585847 | 15.941707 |
| 4 | 0.639362 | 17.397921 |
| 5 | 0.693680 | 18.875983 |
| 6 | 0.693680 | 18.875983 |
| 7 | 0.811519 | 22.082550 |
| 8 | 0.811519 | 22.082550 |
| 9 | 0.826623 | 22.493562 |
| 10 | 0.940630 | 25.595847 |
| 11 | 1.075888 | 29.276410 |
| 12 | 1.092035 | 29.715792 |
| 13 | 1.092035 | 29.715792 |
| 14 | 1.118651 | 30.440044 |
| 15 | 1.118651 | 30.440044 |
| 16 | 1.124087 | 30.587968 |
| 17 | 1.224649 | 33.324385 |
| 18 | 1.341330 | 36.499440 |
| 19 | 1.404464 | 38.217416 |
| 20 | 1.431265 | 38.946701 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.000001 0.000000 0.000000
3 0.000000 0.000000 -0.937347 0.878620 0.343158
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 -0.958570 -0.466422 0.000000 1.136405 0.614809
8 -0.466422 0.958570 0.000000 1.136405 0.614809
9 0.000000 -0.000000 -0.000000 0.000000 0.000000
10 -0.000000 0.000000 -0.703579 0.495024 0.310423
11 -0.000000 0.000000 -0.000000 0.000000 0.000000
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 -0.000000 0.000000 -0.000000 0.000000 0.000000
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 -0.000000 0.000000 0.000000
19 0.000000 0.000000 0.000000 0.000000 0.000000
20 0.000000 0.000000 -0.160068 0.025622 0.024448
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 13.914561 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.649540
1A -> 6A = 0.271524
1B -> 2B = 0.649540
1B -> 6B = 0.271524
-------------------------------------------------------------
Excitation n. 2: 15.041180 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.693061
1A -> 10A = -0.112899
1B -> 3B = 0.693061
1B -> 10B = -0.112899
-------------------------------------------------------------
Excitation n. 3: 15.941707 eV f = 0.3432 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.700126
1B -> 2B = -0.700126
-------------------------------------------------------------
Excitation n. 4: 17.397921 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706543
1B -> 3B = 0.706543
-------------------------------------------------------------
Excitation n. 5: 18.875983 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.657100
1A -> 5A = -0.247591
1B -> 4B = -0.649628
1B -> 5B = -0.266578
-------------------------------------------------------------
Excitation n. 6: 18.875983 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = 0.247591
1A -> 5A = -0.657100
1B -> 4B = 0.266578
1B -> 5B = -0.649628
-------------------------------------------------------------
Excitation n. 7: 22.082550 eV f = 0.6148 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.151090
1A -> 5A = -0.690518
1B -> 4B = 0.130964
1B -> 5B = 0.694616
-------------------------------------------------------------
Excitation n. 8: 22.082550 eV f = 0.6148 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.690518
1A -> 5A = -0.151090
1B -> 4B = -0.694616
1B -> 5B = 0.130964
-------------------------------------------------------------
Excitation n. 9: 22.493562 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.279313
1A -> 6A = -0.635672
1A -> 12A = -0.113243
1B -> 2B = 0.279313
1B -> 6B = -0.635672
1B -> 12B = -0.113243
-------------------------------------------------------------
Excitation n. 10: 25.595847 eV f = 0.3104 <S**2> = -.0000
-------------------------------------------------------------
1A -> 6A = 0.699114
1B -> 6B = -0.699114
-------------------------------------------------------------
Excitation n. 11: 29.276410 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.696488
1B -> 7B = -0.696488
-------------------------------------------------------------
Excitation n. 12: 29.715792 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.697777
1A -> 9A = -0.104649
1B -> 8B = -0.683166
1B -> 9B = -0.176432
-------------------------------------------------------------
Excitation n. 13: 29.715792 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.104649
1A -> 9A = 0.697777
1B -> 8B = 0.176432
1B -> 9B = -0.683166
-------------------------------------------------------------
Excitation n. 14: 30.440044 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.685194
1A -> 9A = -0.171989
1B -> 8B = 0.697907
1B -> 9B = 0.109531
-------------------------------------------------------------
Excitation n. 15: 30.440044 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.171989
1A -> 9A = -0.685194
1B -> 8B = 0.109531
1B -> 9B = -0.697907
-------------------------------------------------------------
Excitation n. 16: 30.587968 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.699897
1B -> 7B = 0.699897
-------------------------------------------------------------
Excitation n. 17: 33.324385 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.106985
1A -> 10A = 0.692823
1B -> 3B = 0.106985
1B -> 10B = 0.692823
-------------------------------------------------------------
Excitation n. 18: 36.499440 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = -0.699999
1B -> 10B = 0.699999
-------------------------------------------------------------
Excitation n. 19: 38.217416 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.692101
1A -> 12A = 0.101230
1B -> 11B = 0.692101
1B -> 12B = 0.101230
-------------------------------------------------------------
Excitation n. 20: 38.946701 eV f = 0.0244 <S**2> = -.0000
-------------------------------------------------------------
1A -> 11A = 0.706178
1B -> 11B = -0.706178
Thomas-Reiche-Kuhn sum rule = 1.907647
Total CPU time for CIS = 0.010 seconds
Total CPU time for QuAcK = 18.183 seconds
Reference in New Issue Copy Permalink