sfBSE/output/H2/CIS/h2_cis_quack_55.out
2021-01-19 14:22:38 +01:00

2589 lines
185 KiB
Plaintext

210 significant shell pairs computed in 0.000095 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.148978 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.0471236015
------------------
Nuclear repulsion energy = 0.1653678783
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.943 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8055896351 | -0.3988119831 | 1.000000 |
| 2 | -0.8693492558 | -0.4090788032 | 0.080554 |
| 3 | -0.9541430699 | -0.5122430786 | 0.074070 |
| 4 | -0.9922315119 | -0.5820044325 | 0.031169 |
| 5 | -0.9988892804 | -0.6081924944 | 0.010592 |
| 6 | -0.9998160555 | -0.6180891038 | 0.004083 |
| 7 | -0.9999454635 | -0.6220110179 | 0.001685 |
| 8 | -0.9999642336 | -0.6235883910 | 0.000688 |
| 9 | -0.9999670462 | -0.6242237344 | 0.000279 |
| 10 | -0.9999674769 | -0.6244791500 | 0.000112 |
| 11 | -0.9999675438 | -0.6245815908 | 0.000045 |
| 12 | -0.9999675543 | -0.6246225946 | 0.000018 |
| 13 | -0.9999675559 | -0.6246389810 | 0.000007 |
| 14 | -0.9999675562 | -0.6246455215 | 0.000003 |
| 15 | -0.9999675562 | -0.6246481296 | 0.000001 |
| 16 | -0.9999675562 | -0.6246491690 | 0.000000 |
| 17 | -0.9999675562 | -0.6246495830 | 0.000000 |
| 18 | -0.9999675562 | -0.6246497478 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3308174922 au
One-electron a energy: -0.6654087461 au
One-electron b energy: -0.6654087461 au
Kinetic energy: 0.9991234732 au
Kinetic a energy: 0.4995617366 au
Kinetic b energy: 0.4995617366 au
Potential energy: -2.3299409654 au
Potential a energy: -1.1649704827 au
Potential b energy: -1.1649704827 au
-------------------------------------------------
Two-electron energy: 0.1654820576 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1654820576 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7901318054 au
Hartree aa energy: 0.3123248739 au
Hartree ab energy: 0.1654820576 au
Hartree bb energy: 0.3123248739 au
Exchange energy: -0.6246497478 au
Exchange a energy: -0.3123248739 au
Exchange b energy: -0.3123248739 au
-------------------------------------------------
Electronic energy: -1.1653354346 au
Nuclear repulsion: 0.1653678783 au
UHF energy: -0.9999675562 au
-------------------------------------------------
UHF HOMO a energy: -13.603698 eV
UHF LUMO a energy: 1.283668 eV
UHF HOMOa-LUMOa gap: 14.887366 eV
-------------------------------------------------
UHF HOMO b energy: -13.603698 eV
UHF LUMO b energy: 1.283668 eV
UHF HOMOb-LUMOb gap : 14.887366 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.233495
<S**2> (exact) : 0.000000
<S**2> : 0.997125
-------------------------------------------------
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 -0.00862429 0.72517060 0.09004189 0.05972669 -0.14576037
2 0.00065121 0.01949060 0.00660013 -0.35472453 -0.10808103
3 0.00423819 -0.77026392 -0.04980438 2.91491433 0.99479889
4 -0.00002923 0.86852059 0.22122309 -1.82173308 -0.55982835
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00020022 -0.00224134 -0.01079946 -0.01711402 0.50656429
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00034923 0.00815764 0.03620411 0.06307356 -1.84705026
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00033050 -0.00272692 -0.04202725 -0.02560686 0.90453250
14 -0.00005947 0.00878944 0.00013019 -0.02472532 -0.00799917
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00005947 0.00878944 0.00013019 -0.02472532 -0.00799917
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00005199 0.00881868 -0.00184277 -0.02385389 -0.01325210
20 -0.00019990 0.07793639 -0.00288013 -0.31377444 -0.12418573
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00019990 0.07793639 -0.00288013 -0.31377444 -0.12418573
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00033954 0.07782997 0.00371076 -0.31718540 -0.10159584
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00007974 -0.00150205 -0.00685883 -0.01115326 0.33124830
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00007974 -0.00150205 -0.00685883 -0.01115326 0.33124830
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00023522 -0.00336742 -0.01427447 -0.02534374 0.74261248
36 -1.01052053 -0.06545128 -0.06868715 0.03354130 -0.11905404
37 0.00495067 0.00414044 -0.24068679 0.03904313 -0.02789642
38 0.00765967 -0.09441290 2.59674443 -0.27971016 0.33072898
39 0.00256538 0.02869628 -2.03626339 0.32495984 -0.08294464
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00007959 -0.00887522 -0.02840626 0.10248706 -0.61269664
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00028583 0.02926271 0.10218210 -0.36475793 2.21660051
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00013098 -0.02755635 -0.05151197 0.23934629 -1.19702091
49 -0.00072009 0.00105278 -0.02374595 0.00186425 -0.00317638
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00072009 0.00105278 -0.02374595 0.00186425 -0.00317638
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00071678 0.00156358 -0.02383466 0.00021277 -0.00728175
55 -0.00093610 0.01145294 -0.27425272 0.02333850 -0.05251128
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00093610 0.01145294 -0.27425272 0.02333850 -0.05251128
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00095291 0.01040787 -0.27358557 0.02818317 -0.03511930
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00005185 -0.00559667 -0.01863679 0.06638139 -0.39911224
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00005185 -0.00559667 -0.01863679 0.06638139 -0.39911224
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00011822 -0.01227971 -0.04165292 0.14741378 -0.89413670
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02169825
2 0.00000000 0.00000000 0.00000000 0.00000000 0.07580240
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.62449220
4 0.00000000 0.00000000 0.00000000 0.00000000 0.52336651
5 -0.08990011 0.13005864 0.04468374 0.77834970 0.00000000
6 0.13005864 0.08990011 -0.77834970 0.04468374 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58057332
8 0.32748623 -0.47377488 -0.16274929 -2.83494289 0.00000000
9 -0.47377488 -0.32748623 2.83494289 -0.16274929 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.11320813
11 -0.15943293 0.23065189 0.08738463 1.52215990 0.00000000
12 0.23065189 0.15943293 -1.52215990 0.08738463 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.26210417
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00246673
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00045996 -0.00066543 0.00000840 0.00014638 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00246673
18 -0.00066543 -0.00045996 -0.00014638 0.00000840 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00757006
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06979783
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00193291 0.00279635 -0.00003595 -0.00062622 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06979783
24 0.00279635 0.00193291 0.00062622 -0.00003595 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04635289
26 -0.13182448 0.19071070 0.06516848 1.13517489 0.00000000
27 0.08528842 0.05895370 -0.50766565 0.02914423 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37678421
29 -0.05895370 0.08528842 0.02914423 0.50766565 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.05910748 0.08551089 0.02914158 0.50761946 0.00000000
32 0.19071070 0.13182448 -1.13517489 0.06516848 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37678421
34 0.08551089 0.05910748 -0.50761946 0.02914158 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84109793
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04414067
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05992698
38 0.00000000 0.00000000 0.00000000 0.00000000 0.58879905
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.51968936
40 -0.41082409 0.59433989 -0.00630018 -0.10974337 0.00000000
41 0.59433989 0.41082409 0.10974337 -0.00630018 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.33672320
43 1.48309281 -2.14559283 0.02266880 0.39486970 0.00000000
44 -2.14559283 -1.48309281 -0.39486970 0.02266880 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.20718813
46 -0.83842952 1.21295738 -0.01486125 -0.25886929 0.00000000
47 1.21295738 0.83842952 0.25886929 -0.01486125 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.86884458
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212446
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00008783 0.00012707 0.00005158 0.00089840 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212446
53 0.00012707 0.00008783 -0.00089840 0.00005158 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00934719
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07196287
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00037710 -0.00054555 -0.00022557 -0.00392927 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07196287
59 -0.00054555 -0.00037710 0.00392927 -0.00022557 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03798538
61 -0.59799372 0.86511851 -0.00908745 -0.15829501 0.00000000
62 0.38689276 0.26743092 0.07079168 -0.00406403 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.21669388
64 -0.26743092 0.38689276 -0.00406403 -0.07079168 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.26746145 0.38693692 -0.00404692 -0.07049356 0.00000000
67 0.86511851 0.59799372 0.15829501 -0.00908745 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.21669388
69 0.38693692 0.26746145 0.07049356 -0.00404692 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.48238951
11 12 13 14 15
1 -0.52964765 -2.96457987 0.01670552 0.00000000 0.00000000
2 -0.16027772 -1.28929286 0.06189654 0.00000000 0.00000000
3 1.06029226 6.69068618 -0.02544601 0.00000000 0.00000000
4 0.05211160 -0.65995378 -0.07206408 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.53077521 0.01942198
6 0.00000000 0.00000000 0.00000000 0.01942198 -0.53077521
7 0.10483366 0.01432473 1.26619450 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.99845461 -0.07312688
9 0.00000000 0.00000000 0.00000000 -0.07312688 1.99845461
10 -0.38710012 -0.05435211 -4.76879474 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.34776076 0.01272516
12 0.00000000 0.00000000 0.00000000 0.01272516 -0.34776076
13 0.12767298 -0.04436292 0.78085371 0.00000000 0.00000000
14 -0.01226520 -0.06168311 0.00774532 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00495159 -0.00018119
17 -0.01226520 -0.06168311 0.00774532 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00018119 0.00495159
19 -0.01597869 -0.06362256 -0.02220359 0.00000000 0.00000000
20 -0.17477024 -1.00047827 -0.06283417 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.03058593 0.00111919
23 -0.17477024 -1.00047827 -0.06283417 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00111919 -0.03058593
25 -0.16031986 -0.98966479 0.12082872 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.78587046 0.02875635
27 0.00000000 0.00000000 0.00000000 0.01286023 -0.35145196
28 0.06874375 0.01039011 0.83787608 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.35145196 0.01286023
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.35201293 0.01288076
32 0.00000000 0.00000000 0.00000000 0.02875635 -0.78587046
33 0.06874375 0.01039011 0.83787608 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.01288076 -0.35201293
35 0.15602872 0.02336672 1.87740736 0.00000000 0.00000000
36 -2.89615576 0.36361712 0.01511454 0.00000000 0.00000000
37 -1.30364178 0.23615360 0.07456894 0.00000000 0.00000000
38 6.79641599 -0.98497573 -0.10074889 0.00000000 0.00000000
39 -0.75144860 0.25312741 0.00969127 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 2.18740134 0.08004077
41 0.00000000 0.00000000 0.00000000 0.08004077 -2.18740134
42 -0.04455454 -0.10224614 -1.75057646 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -8.30461059 -0.30387995
44 0.00000000 0.00000000 0.00000000 -0.30387995 8.30461059
45 0.16783893 0.37849766 6.64091866 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.58086409 0.05784653
47 0.00000000 0.00000000 0.00000000 0.05784653 -1.58086409
48 0.00602604 -0.13370531 -1.22101255 0.00000000 0.00000000
49 -0.06017010 0.00610363 0.00414470 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00128117 0.00004688
52 -0.06017010 0.00610363 0.00414470 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00004688 -0.00128117
54 -0.06300828 0.00304885 -0.01517682 0.00000000 0.00000000
55 -0.97699863 0.12429747 -0.03769606 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00825519 -0.00030207
58 -0.97699863 0.12429747 -0.03769606 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00030207 0.00825519
60 -0.96286060 0.13544456 0.08490845 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.23301385 0.11830152
62 0.00000000 0.00000000 0.00000000 0.05290605 -1.44584775
63 -0.03021568 -0.06682489 -1.15755052 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.44584775 0.05290605
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.44597580 0.05291073
67 0.00000000 0.00000000 0.00000000 0.11830152 -3.23301385
68 -0.03021568 -0.06682489 -1.15755052 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.05291073 -1.44597580
70 -0.06838491 -0.15165492 -2.59077576 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00958777 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.05606384 0.00000000 0.00000000
3 0.00000000 0.00000000 0.17409654 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.16021744 0.00000000 0.00000000
5 -1.30959289 -1.79301865 0.00000000 0.00000000 0.00000000
6 1.79301865 -1.30959289 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.60904938 0.00000000 0.00000000
8 4.94837124 6.77502295 0.00000000 0.00000000 0.00000000
9 -6.77502295 4.94837124 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.09186012 0.00000000 0.00000000
11 -0.91823019 -1.25718753 0.00000000 0.00000000 0.00000000
12 1.25718753 -0.91823019 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.21456850 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02166681 -0.00016741 0.00000060
15 0.00000000 0.00000000 0.00000000 0.00000069 0.00019331
16 -0.00096520 -0.00132150 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02166681 0.00016741 -0.00000060
18 0.00132150 -0.00096520 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03902551 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.15192194 0.00116904 -0.00000419
21 0.00000000 0.00000000 0.00000000 -0.00000483 -0.00134989
22 0.00616743 0.00844408 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.15192194 -0.00116904 0.00000419
24 -0.00844408 0.00616743 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.25491039 0.00000000 0.00000000
26 -1.93305762 -2.64663040 0.00000000 0.00000000 0.00000000
27 1.18360910 -0.86448965 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.06090253 0.00000114 -0.00000000
29 -0.86448965 -1.18360910 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000131
31 -0.86440221 -1.18348937 0.00000000 0.00000000 0.00000000
32 2.64663040 -1.93305762 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.06090253 -0.00000114 0.00000000
34 1.18348937 -0.86440221 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.36863167 0.00000000 0.00000000
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46 -0.12350808 -0.06004755 0.00000000 0.00000000 0.00000000
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51 -0.00390544 -0.00189876 0.00000000 0.00000000 0.00000000
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53 0.00189876 -0.00390544 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.01987670 3.53239010 -3.48762814
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57 0.00321479 0.00156298 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.02458468 3.26852194 -3.28937129
59 -0.00156298 0.00321479 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.01628747 3.27275397 -3.29221101
61 -0.86488761 -0.42049380 0.00000000 0.00000000 0.00000000
62 0.18805054 -0.38678950 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.30285315 -0.04338710 0.00373318
64 -0.38678950 -0.18805054 0.00000000 0.00000000 0.00000000
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66 -0.38752438 -0.18840783 0.00000000 0.00000000 0.00000000
67 0.42049380 -0.86488761 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.30285315 -0.04338710 0.00373318
69 0.18840783 -0.38752438 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.92250677 -0.10094815 0.00527012
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.01052053 -0.06545128 -0.06868715 -0.03354130 -0.11905404
2 0.00495067 0.00414044 -0.24068679 -0.03904313 -0.02789642
3 0.00765967 -0.09441290 2.59674443 0.27971016 0.33072898
4 0.00256538 0.02869628 -2.03626339 -0.32495984 -0.08294464
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20 -0.00093610 0.01145294 -0.27425272 -0.02333850 -0.05251128
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16 17 18 19 20
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49 0.00000216 -0.00065573 0.00000000 0.00000000 -0.07989166
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56 57 58 59 60
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29 0.00000000 0.00000000 0.00307949 0.00145610 0.00000000
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33 0.00000001 -0.00000154 0.00000000 0.00000000 -0.03045470
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.06956015
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03195618
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02262367
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43 0.00000000 0.00000000 0.00082910 0.00039203 0.00000000
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47 0.00000000 0.00000000 -0.00010901 0.00023054 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.03022414
49 -0.00524268 1.05948766 0.00000000 -0.00000000 0.60587514
50 1.22339098 0.00605372 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -1.10589524 -0.52290958 0.00000000
52 0.00524268 -1.05948766 0.00000000 0.00000000 0.60587514
53 0.00000000 0.00000000 -0.52290958 1.10589524 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21122866
55 0.00254270 -0.51385189 0.00000000 0.00000000 -0.29009552
56 -0.59334506 -0.00293606 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.53637474 0.25361850 0.00000000
58 -0.00254270 0.51385189 0.00000000 0.00000000 -0.29009552
59 0.00000000 0.00000000 0.25361850 -0.53637474 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59465278
61 0.00000000 0.00000000 -0.00026299 -0.00012435 0.00000000
62 0.00000000 0.00000000 -0.00005561 0.00011761 0.00000000
63 0.00000003 -0.00000635 0.00000000 0.00000000 -0.01707952
64 0.00000000 0.00000000 -0.00011761 -0.00005561 0.00000000
65 -0.00000733 -0.00000004 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00011607 -0.00005488 0.00000000
67 0.00000000 0.00000000 -0.00012435 0.00026299 0.00000000
68 -0.00000003 0.00000635 0.00000000 0.00000000 -0.01707952
69 0.00000000 0.00000000 -0.00005488 0.00011607 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03998973
61 62 63 64 65
1 -14.00643684 -4.59307133 0.00000000 0.00000000 -2.10391529
2 3.18885471 0.96725258 0.00000000 0.00000000 0.42816634
3 9.24897234 3.12465471 0.00000000 0.00000000 1.43393260
4 3.70740789 1.17680346 0.00000000 0.00000000 0.51991876
5 0.00000000 0.00000000 1.21023807 0.59666367 0.00000000
6 0.00000000 0.00000000 -0.59666367 1.21023807 0.00000000
7 0.19000125 -0.96777361 0.00000000 0.00000000 0.59891269
8 0.00000000 0.00000000 -8.00248942 -3.94533506 0.00000000
9 0.00000000 0.00000000 3.94533506 -8.00248942 0.00000000
10 -1.36995852 6.44678423 0.00000000 0.00000000 -3.94745467
11 0.00000000 0.00000000 0.59132741 0.29153238 0.00000000
12 0.00000000 0.00000000 -0.29153238 0.59132741 0.00000000
13 0.09040139 -0.47686765 0.00000000 0.00000000 0.27440847
14 0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00062871 0.00030996 0.00000000
17 0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
18 0.00000000 0.00000000 -0.00030996 0.00062871 0.00000000
19 0.55418077 0.19486982 0.00000000 0.00000000 0.10238501
20 -0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00051365 -0.00025324 0.00000000
23 -0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
24 0.00000000 0.00000000 0.00025324 -0.00051365 0.00000000
25 -0.91809958 -0.31366525 0.00000000 0.00000000 -0.14990748
26 0.00000000 0.00000000 4.48783170 2.21256147 0.00000000
27 0.00000000 0.00000000 -0.98948757 2.00701935 0.00000000
28 0.35066363 -1.62043041 0.00000000 0.00000000 0.99075925
29 0.00000000 0.00000000 2.00701935 0.98948757 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 2.00690124 0.98942934 0.00000000
32 0.00000000 0.00000000 -2.21256147 4.48783170 0.00000000
33 0.35066363 -1.62043041 0.00000000 0.00000000 0.99075925
34 0.00000000 0.00000000 -0.98942934 2.00690124 0.00000000
35 0.78176733 -3.61967613 0.00000000 0.00000000 2.21651597
36 -4.49233615 6.49001106 0.00000000 0.00000000 12.60686828
37 1.09101098 -1.46096611 0.00000000 0.00000000 -2.81044018
38 2.89033008 -4.30545926 0.00000000 0.00000000 -8.35437567
39 1.22957255 -1.67640564 0.00000000 0.00000000 -3.33152991
40 0.00000000 0.00000000 0.19905150 0.09813507 0.00000000
41 0.00000000 0.00000000 -0.09813507 0.19905150 0.00000000
42 -0.13215571 0.50553105 0.00000000 0.00000000 -0.30102425
43 0.00000000 0.00000000 -1.39404113 -0.68728105 0.00000000
44 0.00000000 0.00000000 0.68728105 -1.39404113 0.00000000
45 1.00960568 -3.65231980 0.00000000 0.00000000 2.11249644
46 0.00000000 0.00000000 0.09505496 0.04686337 0.00000000
47 0.00000000 0.00000000 -0.04686337 0.09505496 0.00000000
48 -0.07576247 0.22114410 0.00000000 0.00000000 -0.14332082
49 0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00406386 -0.00200354 0.00000000
52 0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
53 0.00000000 0.00000000 0.00200354 -0.00406386 0.00000000
54 0.16157714 -0.27904553 0.00000000 0.00000000 -0.50223128
55 -0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00328216 0.00161815 0.00000000
58 -0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
59 0.00000000 0.00000000 -0.00161815 0.00328216 0.00000000
60 -0.27963725 0.43874848 0.00000000 0.00000000 0.81947411
61 0.00000000 0.00000000 0.79119441 0.39006950 0.00000000
62 0.00000000 0.00000000 -0.17444438 0.35383290 0.00000000
63 -0.26069008 0.93612564 0.00000000 0.00000000 -0.53760372
64 0.00000000 0.00000000 0.35383290 0.17444438 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.35309367 0.17407994 0.00000000
67 0.00000000 0.00000000 -0.39006950 0.79119441 0.00000000
68 -0.26069008 0.93612564 0.00000000 0.00000000 -0.53760372
69 0.00000000 0.00000000 -0.17407994 0.35309367 0.00000000
70 -0.57848293 2.08795379 0.00000000 0.00000000 -1.19852478
66 67 68 69 70
1 0.00000000 0.00000000 -0.24926081 54.42022538 53.97636999
2 0.00000000 0.00000000 0.07039210 -26.42054417 -26.10383227
3 0.00000000 0.00000000 0.08900032 -32.00093841 -31.94937070
4 0.00000000 0.00000000 0.14468041 -15.35404688 -15.07856008
5 0.27384319 0.01240363 0.00000000 0.00000000 0.00000000
6 -0.01240363 0.27384319 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.89232055 0.05735569 0.00569648
8 -1.73179869 -0.07844122 0.00000000 0.00000000 0.00000000
9 0.07844122 -1.73179869 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -5.34138388 -0.21222753 -0.02393633
11 0.13719089 0.00621401 0.00000000 0.00000000 0.00000000
12 -0.00621401 0.13719089 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.47457121 0.01432488 0.03611233
14 0.00000000 0.00000000 0.02775002 3.53795374 3.48604338
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00433810 -0.00019649 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02775002 3.53795374 3.48604338
18 0.00019649 -0.00433810 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.01987670 3.53239010 3.48762814
20 0.00000000 0.00000000 -0.02458468 3.26852194 3.28937129
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00357094 0.00016174 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.02458468 3.26852194 3.28937129
24 -0.00016174 0.00357094 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.01628747 3.27275397 3.29221101
26 0.96070395 0.04351475 0.00000000 0.00000000 0.00000000
27 -0.01946039 0.42963987 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.30285315 0.04338710 0.00373318
29 0.42963987 0.01946039 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.43045617 0.01949736 0.00000000 0.00000000 0.00000000
32 -0.04351475 0.96070395 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.30285315 0.04338710 0.00373318
34 -0.01949736 0.43045617 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 2.92250677 0.10094815 0.00527012
36 0.00000000 0.00000000 -0.28970279 53.07491585 -55.30320351
37 0.00000000 0.00000000 0.03671442 -25.76931455 26.74731791
38 0.00000000 0.00000000 0.28118648 -31.20392394 32.72884220
39 0.00000000 0.00000000 0.00162108 -14.97833662 15.45308024
40 -1.33917048 -0.06065727 0.00000000 0.00000000 0.00000000
41 0.06065727 -1.33917048 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.30788857 -0.05723051 0.00710055
43 8.89123846 0.40272558 0.00000000 0.00000000 0.00000000
44 -0.40272558 8.89123846 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -8.22751485 0.21171863 -0.02912662
46 -0.65941975 -0.02986819 0.00000000 0.00000000 0.00000000
47 0.02986819 -0.65941975 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.67335922 -0.01344758 0.03645087
49 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00093286 -0.00004225 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798
53 0.00004225 -0.00093286 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.03881644 3.44527093 -3.57352847
55 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00075922 0.00003439 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550
59 -0.00003439 0.00075922 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.04976657 3.19035260 -3.37164914
61 -4.98552884 -0.22581781 0.00000000 0.00000000 0.00000000
62 0.10098879 -2.22959628 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293
64 -2.22959628 -0.10098879 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -2.22976671 -0.10099651 0.00000000 0.00000000 0.00000000
67 0.22581781 -4.98552884 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293
69 0.10099651 -2.22976671 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.55488764 -0.10085806 0.00774094
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49992668
2 0.04717394
3 0.25116623
4 0.35551853
5 0.44169686
6 0.47612748
7 0.47612748
8 0.54680825
9 0.54680825
10 0.63648153
11 1.12396694
12 1.22310402
13 1.78247320
14 1.82147476
15 1.82147476
16 1.89855951
17 1.89855951
18 1.97236242
19 2.06810103
20 2.06810103
21 2.06856456
22 2.06856456
23 2.09087269
24 2.11285899
25 2.11285899
26 2.11317144
27 2.11317144
28 2.15654358
29 3.04753323
30 3.14405100
31 4.40651792
32 4.42601895
33 4.42601895
34 4.48480381
35 4.48480381
36 4.59778159
37 6.05493246
38 6.05493246
39 6.05493353
40 6.05493353
41 6.05494221
42 6.05494221
43 6.05544122
44 6.08661789
45 6.08661789
46 6.08661895
47 6.08661895
48 6.08662287
49 6.08662287
50 6.08710625
51 8.12074363
52 8.12074363
53 8.12078683
54 8.12078683
55 8.12494389
56 8.16486243
57 8.16486243
58 8.16491520
59 8.16491520
60 8.17073533
61 9.63274995
62 9.69558030
63 9.69885346
64 9.69885346
65 9.71271449
66 9.74489933
67 9.74489933
68 9.79198476
69 22.20063300
70 22.68616391
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49992668
2 0.04717394
3 0.25116623
4 0.35551853
5 0.44169686
6 0.47612748
7 0.47612748
8 0.54680825
9 0.54680825
10 0.63648153
11 1.12396694
12 1.22310402
13 1.78247320
14 1.82147476
15 1.82147476
16 1.89855951
17 1.89855951
18 1.97236242
19 2.06810103
20 2.06810103
21 2.06856456
22 2.06856456
23 2.09087269
24 2.11285899
25 2.11285899
26 2.11317144
27 2.11317144
28 2.15654358
29 3.04753323
30 3.14405100
31 4.40651792
32 4.42601895
33 4.42601895
34 4.48480381
35 4.48480381
36 4.59778159
37 6.05493246
38 6.05493246
39 6.05493353
40 6.05493353
41 6.05494221
42 6.05494221
43 6.05544122
44 6.08661789
45 6.08661789
46 6.08661895
47 6.08661895
48 6.08662287
49 6.08662287
50 6.08710625
51 8.12074363
52 8.12074363
53 8.12078683
54 8.12078683
55 8.12494389
56 8.16486243
57 8.16486243
58 8.16491520
59 8.16491520
60 8.17073533
61 9.63274995
62 9.69558030
63 9.69885346
64 9.69885346
65 9.71271449
66 9.74489933
67 9.74489933
68 9.79198476
69 22.20063300
70 22.68616391
Total CPU time for UHF = 1.487 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.216 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.374832 | 10.199705 |
| 2 | 0.375533 | 10.218787 |
| 3 | 0.476812 | 12.974727 |
| 4 | 0.479304 | 13.042529 |
| 5 | 0.583419 | 15.875637 |
| 6 | 0.594760 | 16.184252 |
| 7 | 0.594760 | 16.184252 |
| 8 | 0.597416 | 16.256522 |
| 9 | 0.603097 | 16.411114 |
| 10 | 0.603097 | 16.411114 |
| 11 | 0.718676 | 19.556178 |
| 12 | 0.719694 | 19.583868 |
| 13 | 0.884551 | 24.069859 |
| 14 | 0.884551 | 24.069859 |
| 15 | 0.884796 | 24.076532 |
| 16 | 0.884796 | 24.076532 |
| 17 | 0.915126 | 24.901841 |
| 18 | 0.917342 | 24.962146 |
| 19 | 1.224394 | 33.317450 |
| 20 | 1.224633 | 33.323955 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.534246 0.285419 0.071456
3 -0.000000 0.000000 -0.338797 0.114783 0.036487
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 -1.177590 1.386717 0.539358
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
9 -1.201093 0.587632 0.000000 1.787935 0.718866
10 0.587632 1.201093 0.000000 1.787935 0.718866
11 -0.000000 0.000000 -0.209972 0.044088 0.021123
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.004553 0.005949 0.000000 0.000056 0.000033
14 0.005949 -0.004553 0.000000 0.000056 0.000033
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 0.172232 0.029664 0.018141
19 0.000000 -0.000000 -0.002039 0.000004 0.000003
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.199705 eV f = 0.0000 <S**2> = 0.2667
-------------------------------------------------------------
1A -> 2A = -0.689848
1A -> 3A = 0.131904
1B -> 2B = -0.689848
1B -> 3B = 0.131904
-------------------------------------------------------------
Excitation n. 2: 10.218787 eV f = 0.0715 <S**2> = 0.2865
-------------------------------------------------------------
1A -> 2A = 0.691704
1A -> 3A = -0.107024
1B -> 2B = -0.691704
1B -> 3B = 0.107024
-------------------------------------------------------------
Excitation n. 3: 12.974727 eV f = 0.0365 <S**2> = 0.9592
-------------------------------------------------------------
1A -> 3A = -0.691309
1B -> 3B = 0.691309
-------------------------------------------------------------
Excitation n. 4: 13.042529 eV f = 0.0000 <S**2> = 0.9599
-------------------------------------------------------------
1A -> 2A = -0.124193
1A -> 3A = -0.688966
1B -> 2B = -0.124193
1B -> 3B = -0.688966
-------------------------------------------------------------
Excitation n. 5: 15.875637 eV f = 0.5394 <S**2> = 0.9211
-------------------------------------------------------------
1A -> 2A = 0.101529
1A -> 4A = 0.374953
1A -> 5A = -0.544052
1A -> 10A = 0.215070
1B -> 2B = -0.101529
1B -> 4B = 0.374953
1B -> 5B = 0.544052
1B -> 10B = 0.215070
-------------------------------------------------------------
Excitation n. 6: 16.184252 eV f = 0.0000 <S**2> = 1.0049
-------------------------------------------------------------
1A -> 6A = 0.693324
1B -> 6B = -0.697635
-------------------------------------------------------------
Excitation n. 7: 16.184252 eV f = 0.0000 <S**2> = 1.0049
-------------------------------------------------------------
1A -> 7A = 0.693324
1B -> 7B = -0.697635
-------------------------------------------------------------
Excitation n. 8: 16.256522 eV f = 0.0000 <S**2> = 0.8882
-------------------------------------------------------------
1A -> 4A = -0.392313
1A -> 5A = 0.537184
1A -> 10A = -0.216525
1B -> 4B = 0.392313
1B -> 5B = 0.537184
1B -> 10B = 0.216525
-------------------------------------------------------------
Excitation n. 9: 16.411114 eV f = 0.7189 <S**2> = 0.9964
-------------------------------------------------------------
1A -> 6A = -0.609529
1A -> 7A = 0.341725
1B -> 6B = -0.669245
1B -> 7B = 0.201030
-------------------------------------------------------------
Excitation n. 10: 16.411114 eV f = 0.7189 <S**2> = 0.9964
-------------------------------------------------------------
1A -> 6A = -0.341725
1A -> 7A = -0.609529
1B -> 6B = -0.201030
1B -> 7B = -0.669245
-------------------------------------------------------------
Excitation n. 11: 19.556178 eV f = 0.0211 <S**2> = 0.8834
-------------------------------------------------------------
1A -> 4A = -0.594982
1A -> 5A = -0.373420
1B -> 4B = -0.594982
1B -> 5B = 0.373420
-------------------------------------------------------------
Excitation n. 12: 19.583868 eV f = 0.0000 <S**2> = 0.8817
-------------------------------------------------------------
1A -> 4A = 0.583885
1A -> 5A = 0.389590
1B -> 4B = -0.583885
1B -> 5B = 0.389590
-------------------------------------------------------------
Excitation n. 13: 24.069859 eV f = 0.0000 <S**2> = 1.0035
-------------------------------------------------------------
1A -> 8A = 0.530318
1A -> 9A = -0.456298
1B -> 7B = -0.101869
1B -> 8B = 0.541102
1B -> 9B = -0.443456
-------------------------------------------------------------
Excitation n. 14: 24.069859 eV f = 0.0000 <S**2> = 1.0035
-------------------------------------------------------------
1A -> 8A = -0.456298
1A -> 9A = -0.530318
1B -> 6B = 0.101869
1B -> 8B = 0.443456
1B -> 9B = 0.541102
-------------------------------------------------------------
Excitation n. 15: 24.076532 eV f = 0.0000 <S**2> = 0.9952
-------------------------------------------------------------
1A -> 8A = 0.683264
1A -> 9A = -0.155763
1B -> 8B = -0.271531
1B -> 9B = 0.646051
-------------------------------------------------------------
Excitation n. 16: 24.076532 eV f = 0.0000 <S**2> = 0.9952
-------------------------------------------------------------
1A -> 8A = -0.155763
1A -> 9A = -0.683264
1B -> 8B = -0.646051
1B -> 9B = -0.271531
-------------------------------------------------------------
Excitation n. 17: 24.901841 eV f = 0.0000 <S**2> = 1.0214
-------------------------------------------------------------
1A -> 5A = 0.217275
1A -> 10A = 0.667298
1B -> 5B = 0.217275
1B -> 10B = -0.667298
-------------------------------------------------------------
Excitation n. 18: 24.962146 eV f = 0.0181 <S**2> = 0.9632
-------------------------------------------------------------
1A -> 5A = -0.214130
1A -> 10A = -0.668462
1B -> 5B = 0.214130
1B -> 10B = -0.668462
-------------------------------------------------------------
Excitation n. 19: 33.317450 eV f = 0.0000 <S**2> = 1.0044
-------------------------------------------------------------
1A -> 11A = -0.699224
1B -> 11B = 0.699224
-------------------------------------------------------------
Excitation n. 20: 33.323955 eV f = 0.0000 <S**2> = 0.9962
-------------------------------------------------------------
1A -> 11A = 0.698767
1B -> 11B = 0.698767
Thomas-Reiche-Kuhn sum rule = 2.124367
Total CPU time for CIS = 0.005 seconds
Total CPU time for QuAcK = 17.653 seconds