sfBSE/output/H2/CIS/h2_cis_quack_25.out
2021-01-19 14:22:38 +01:00

2623 lines
186 KiB
Plaintext

210 significant shell pairs computed in 0.000127 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.436712 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 3.2125344133
------------------
Nuclear repulsion energy = 0.3112807122
------------------
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 = 1.190 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9416685198 | -0.5202263872 | 1.000000 |
| 2 | -0.9741350611 | -0.4752655828 | 0.024051 |
| 3 | -0.9794421019 | -0.4722750540 | 0.023347 |
| 4 | -0.9848543943 | -0.4824008821 | 0.026682 |
| 5 | -0.9914347255 | -0.4989940004 | 0.028150 |
| 6 | -0.9981828944 | -0.5189719321 | 0.026777 |
| 7 | -1.0037975409 | -0.5391109825 | 0.022832 |
| 8 | -1.0076027001 | -0.5566406764 | 0.017652 |
| 9 | -1.0097669661 | -0.5702386290 | 0.012643 |
| 10 | -1.0108435513 | -0.5799552296 | 0.008579 |
| 11 | -1.0113307774 | -0.5865299862 | 0.005617 |
| 12 | -1.0115377675 | -0.5908266856 | 0.003595 |
| 13 | -1.0116221764 | -0.5935740538 | 0.002268 |
| 14 | -1.0116557143 | -0.5953070509 | 0.001419 |
| 15 | -1.0116688241 | -0.5963910043 | 0.000883 |
| 16 | -1.0116738968 | -0.5970654467 | 0.000547 |
| 17 | -1.0116758472 | -0.5974837248 | 0.000339 |
| 18 | -1.0116765942 | -0.5977426108 | 0.000209 |
| 19 | -1.0116768796 | -0.5979026434 | 0.000129 |
| 20 | -1.0116769885 | -0.5980014925 | 0.000080 |
| 21 | -1.0116770300 | -0.5980625205 | 0.000049 |
| 22 | -1.0116770458 | -0.5981001871 | 0.000030 |
| 23 | -1.0116770518 | -0.5981234308 | 0.000019 |
| 24 | -1.0116770541 | -0.5981377726 | 0.000012 |
| 25 | -1.0116770550 | -0.5981466212 | 0.000007 |
| 26 | -1.0116770553 | -0.5981520803 | 0.000004 |
| 27 | -1.0116770554 | -0.5981554483 | 0.000003 |
| 28 | -1.0116770555 | -0.5981575261 | 0.000002 |
| 29 | -1.0116770555 | -0.5981588079 | 0.000001 |
| 30 | -1.0116770555 | -0.5981595986 | 0.000001 |
| 31 | -1.0116770555 | -0.5981600865 | 0.000000 |
| 32 | -1.0116770555 | -0.5981603874 | 0.000000 |
| 33 | -1.0116770555 | -0.5981605731 | 0.000000 |
| 34 | -1.0116770555 | -0.5981606876 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6528060686 au
One-electron a energy: -0.8264030343 au
One-electron b energy: -0.8264030343 au
Kinetic energy: 0.9441710194 au
Kinetic a energy: 0.4720855097 au
Kinetic b energy: 0.4720855097 au
Potential energy: -2.5969770880 au
Potential a energy: -1.2984885440 au
Potential b energy: -1.2984885440 au
-------------------------------------------------
Two-electron energy: 0.3298483009 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.3298483009 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9280089886 au
Hartree aa energy: 0.2990803438 au
Hartree ab energy: 0.3298483009 au
Hartree bb energy: 0.2990803438 au
Exchange energy: -0.5981606876 au
Exchange a energy: -0.2990803438 au
Exchange b energy: -0.2990803438 au
-------------------------------------------------
Electronic energy: -1.3229577677 au
Nuclear repulsion: 0.3112807122 au
UHF energy: -1.0116770555 au
-------------------------------------------------
UHF HOMO a energy: -13.511942 eV
UHF LUMO a energy: 1.736046 eV
UHF HOMOa-LUMOa gap: 15.247988 eV
-------------------------------------------------
UHF HOMO b energy: -13.511942 eV
UHF LUMO b energy: 1.736046 eV
UHF HOMOb-LUMOb gap : 15.247988 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.015973
<S**2> (exact) : 0.000000
<S**2> : 0.766036
-------------------------------------------------
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 -0.16622984 -0.73954488 -0.06280516 0.07800807 0.00000000
2 0.01346902 -0.02715756 -0.07799482 -0.35621589 0.00000000
3 0.03966621 0.76300565 0.73001531 2.82601982 0.00000000
4 0.02656260 -1.07365477 0.03447533 -2.29798584 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.11455995
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40297301
7 -0.00178888 -0.01857178 0.10203139 -0.02870068 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.41536059
9 0.00000000 0.00000000 0.00000000 0.00000000 1.46106130
10 -0.00019269 0.07132934 -0.37398664 0.10514922 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.21216471
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.74630491
13 -0.01206147 -0.02832336 0.16907037 -0.05131212 0.00000000
14 -0.00052394 -0.00822849 -0.00784036 -0.02223542 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00037523
17 -0.00052394 -0.00822849 -0.00784036 -0.02223542 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131990
19 -0.00066630 -0.00835268 -0.00513792 -0.02334802 0.00000000
20 -0.00052289 -0.07700088 -0.07674272 -0.30075911 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224196
23 -0.00052289 -0.07700088 -0.07674272 -0.30075911 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00788627
25 -0.00326555 -0.07648308 -0.10204765 -0.30285356 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.16784797
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26404274
28 -0.00034974 -0.01304272 0.06588119 -0.02152940 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.07506389
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.07387121
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.59041753
33 -0.00034974 -0.01304272 0.06588119 -0.02152940 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25984739
35 -0.00168457 -0.02800540 0.14651562 -0.04193804 0.00000000
36 -0.97512689 0.27203192 -0.09374037 -0.12417328 0.00000000
37 0.00798204 0.01316225 -0.24947866 0.08518435 0.00000000
38 0.00864546 -0.07676250 2.51157783 -0.79496328 0.00000000
39 -0.00005654 0.47422150 -2.12766799 1.24424821 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.15061131
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.52978631
42 0.00089850 -0.01128029 -0.02567261 -0.15098850 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.54229510
44 0.00000000 0.00000000 0.00000000 0.00000000 1.90756273
45 -0.00207210 0.05524014 0.08851835 0.54335731 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.30287787
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.06539508
48 0.00706842 0.01729141 -0.05901738 -0.29110053 0.00000000
49 -0.00078836 0.00060995 -0.02225308 0.00462471 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041397
52 -0.00078836 0.00060995 -0.02225308 0.00462471 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00145616
54 -0.00070130 0.00133643 -0.02175576 0.00790109 0.00000000
55 -0.00044379 0.01179917 -0.26151439 0.08064924 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00225259
58 -0.00044379 0.01179917 -0.26151439 0.08064924 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00792364
60 -0.00211825 0.00292861 -0.27360847 0.05724950 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21958986
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.34543825
63 0.00040316 -0.00884028 -0.01398520 -0.09817707 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09820357
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09730962
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.77242340
68 0.00040316 -0.00884028 -0.01398520 -0.09817707 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.34229371
70 0.00132107 -0.01818889 -0.03519503 -0.21605943 0.00000000
6 7 8 9 10
1 0.00000000 -0.00018613 0.00000000 0.00000000 -0.36117601
2 0.00000000 0.12725271 0.00000000 0.00000000 0.09584661
3 0.00000000 -1.05763100 0.00000000 0.00000000 -0.18087158
4 0.00000000 0.39276644 0.00000000 0.00000000 -0.91547417
5 0.40297301 0.00000000 0.62258747 -0.24949250 0.00000000
6 0.11455995 0.00000000 -0.24949250 -0.62258747 0.00000000
7 0.00000000 0.45345309 0.00000000 0.00000000 -0.80442212
8 -1.46106130 0.00000000 -2.27193863 0.91044501 0.00000000
9 -0.41536059 0.00000000 0.91044501 2.27193863 0.00000000
10 0.00000000 -1.65230919 0.00000000 0.00000000 2.96605158
11 0.74630491 0.00000000 1.29476749 -0.51885847 0.00000000
12 0.21216471 0.00000000 -0.51885847 -1.29476749 0.00000000
13 0.00000000 0.86527985 0.00000000 0.00000000 -2.21777294
14 0.00000000 0.00556074 0.00000000 0.00000000 -0.00829737
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00131990 0.00000000 0.00088218 -0.00035352 0.00000000
17 0.00000000 0.00556074 0.00000000 0.00000000 -0.00829737
18 0.00037523 0.00000000 -0.00035352 -0.00088218 0.00000000
19 0.00000000 0.00809874 0.00000000 0.00000000 -0.00333997
20 0.00000000 0.11478473 0.00000000 0.00000000 0.01297645
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00788627 0.00000000 -0.00425547 0.00170532 0.00000000
23 0.00000000 0.11478473 0.00000000 0.00000000 0.01297645
24 -0.00224196 0.00000000 0.00170532 0.00425547 0.00000000
25 0.00000000 0.06981320 0.00000000 0.00000000 -0.04264906
26 0.59041753 0.00000000 0.90365507 -0.36212609 0.00000000
27 0.07506389 0.00000000 -0.16194771 -0.40412684 0.00000000
28 0.00000000 0.29047658 0.00000000 0.00000000 -0.51471189
29 0.26404274 0.00000000 0.40412684 -0.16194771 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.25984739 0.00000000 0.40785627 -0.16344223 0.00000000
32 0.16784797 0.00000000 -0.36212609 -0.90365507 0.00000000
33 0.00000000 0.29047658 0.00000000 0.00000000 -0.51471189
34 0.07387121 0.00000000 -0.16344223 -0.40785627 0.00000000
35 0.00000000 0.65955113 0.00000000 0.00000000 -1.15871396
36 0.00000000 0.07715675 0.00000000 0.00000000 0.55802288
37 0.00000000 0.07011647 0.00000000 0.00000000 0.01150768
38 0.00000000 -0.74291431 0.00000000 0.00000000 -0.31623788
39 0.00000000 0.31594172 0.00000000 0.00000000 0.97170106
40 0.52978631 0.00000000 -0.44743335 0.17930214 0.00000000
41 0.15061131 0.00000000 0.17930214 0.44743335 0.00000000
42 0.00000000 -0.49238193 0.00000000 0.00000000 -0.70425349
43 -1.90756273 0.00000000 1.62295498 -0.65037464 0.00000000
44 -0.54229510 0.00000000 -0.65037464 -1.62295498 0.00000000
45 0.00000000 1.78086555 0.00000000 0.00000000 2.58655809
46 1.06539508 0.00000000 -1.00347434 0.40212715 0.00000000
47 0.30287787 0.00000000 0.40212715 1.00347434 0.00000000
48 0.00000000 -1.04794387 0.00000000 0.00000000 -2.07318660
49 0.00000000 0.00446021 0.00000000 0.00000000 0.01249849
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00145616 0.00000000 0.00105390 -0.00042233 0.00000000
52 0.00000000 0.00446021 0.00000000 0.00000000 0.01249849
53 -0.00041397 0.00000000 -0.00042233 -0.00105390 0.00000000
54 0.00000000 0.00605592 0.00000000 0.00000000 0.00727043
55 0.00000000 0.08159634 0.00000000 0.00000000 0.05528766
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00792364 0.00000000 -0.00646432 0.00259048 0.00000000
58 0.00000000 0.08159634 0.00000000 0.00000000 0.05528766
59 0.00225259 0.00000000 0.00259048 0.00646432 0.00000000
60 0.00000000 0.04235717 0.00000000 0.00000000 0.11716648
61 0.77242340 0.00000000 -0.64618367 0.25894832 0.00000000
62 0.09820357 0.00000000 0.11580521 0.28898212 0.00000000
63 0.00000000 -0.31424988 0.00000000 0.00000000 -0.44994033
64 0.34543825 0.00000000 -0.28898212 0.11580521 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.34229371 0.00000000 -0.29372651 0.11770645 0.00000000
67 0.21958986 0.00000000 0.25894832 0.64618367 0.00000000
68 0.00000000 -0.31424988 0.00000000 0.00000000 -0.44994033
69 0.09730962 0.00000000 0.11770645 0.29372651 0.00000000
70 0.00000000 -0.71392312 0.00000000 0.00000000 -1.01298427
11 12 13 14 15
1 -0.82664809 2.78776192 0.16067865 0.00000000 0.00000000
2 -0.20030995 1.47880416 0.03352817 0.00000000 0.00000000
3 1.16082559 -7.15085312 -0.14053001 0.00000000 0.00000000
4 0.02466687 0.68723646 -0.07615778 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04682741 -1.07090997
6 0.00000000 0.00000000 0.00000000 1.07090997 0.04682741
7 -0.07410548 -0.20136022 1.26961263 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.17564594 4.01689920
9 0.00000000 0.00000000 0.00000000 -4.01689920 -0.17564594
10 0.28587307 0.77344513 -4.83235947 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.03052506 -0.69808671
12 0.00000000 0.00000000 0.00000000 0.69808671 0.03052506
13 -0.55588587 -0.70633253 0.94575081 0.00000000 0.00000000
14 -0.02141150 0.05549153 -0.01452339 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00211500 -0.04836861
17 -0.02141150 0.05549153 -0.01452339 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.04836861 0.00211500
19 -0.00759432 0.06036105 0.01504214 0.00000000 0.00000000
20 -0.18313753 1.03741591 0.08210741 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.01495006 0.34189745
23 -0.18313753 1.03741591 0.08210741 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.34189745 -0.01495006
25 -0.32706745 1.01498838 -0.29532734 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.06970468 -1.59409696
27 0.00000000 0.00000000 0.00000000 0.71290183 0.03117288
28 -0.04429131 -0.12097138 0.82424056 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.03117288 -0.71290183
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.03008334 -0.68798474
32 0.00000000 0.00000000 0.00000000 1.59409696 0.06970468
33 -0.04429131 -0.12097138 0.82424056 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.68798474 0.03008334
35 -0.11868916 -0.29084249 1.86716517 0.00000000 0.00000000
36 -2.71296868 -0.65738912 0.13088072 0.00000000 0.00000000
37 -1.41067557 -0.54526304 0.00298573 0.00000000 0.00000000
38 6.87306795 2.46447417 -0.04134695 0.00000000 0.00000000
39 -0.63328527 -0.39618812 -0.01073602 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.07509471 -1.71736329
41 0.00000000 0.00000000 0.00000000 1.71736329 0.07509471
42 -0.18978349 -0.09441589 -1.40489778 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.28414946 6.49829853
44 0.00000000 0.00000000 0.00000000 -6.49829853 -0.28414946
45 0.71814694 0.37162559 5.37494824 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.05449440 -1.24624872
47 0.00000000 0.00000000 0.00000000 1.24624872 0.05449440
48 -0.51655311 -0.68854333 -1.15121837 0.00000000 0.00000000
49 -0.05575752 -0.00793277 -0.01414956 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00224308 0.05129755
52 -0.05575752 -0.00793277 -0.01414956 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.05129755 -0.00224308
54 -0.05389020 -0.02241830 0.01429344 0.00000000 0.00000000
55 -0.96489973 -0.33753098 0.06608696 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.01602421 -0.36646246
58 -0.96489973 -0.33753098 0.06608696 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.36646246 0.01602421
60 -1.01078034 -0.19703438 -0.30698043 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.11129796 -2.54530608
62 0.00000000 0.00000000 0.00000000 1.13829548 0.04977396
63 -0.11603190 -0.05339071 -0.91241046 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.04977396 -1.13829548
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.04895594 -1.11958789
67 0.00000000 0.00000000 0.00000000 2.54530608 0.11129796
68 -0.11603190 -0.05339071 -0.91241046 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 1.11958789 0.04895594
70 -0.26786159 -0.14687328 -2.06661396 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 -0.02374485 -0.33199340 -0.67829924 1.89600309 0.00000000
6 -0.33199340 0.02374485 -1.89600309 -0.67829924 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.08964134 1.25333852 2.57118013 -7.18704249 0.00000000
9 1.25333852 -0.08964134 7.18704249 2.57118013 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.02866705 -0.40081419 -0.49586849 1.38606698 0.00000000
12 -0.40081419 0.02866705 -1.38606698 -0.49586849 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 1.74371588 -1.15529014 -1.79303311 0.06844999 0.38584333
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 1.74371588 -1.15529014 -1.79303311 0.06844999 0.38584333
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35 3.76499373 -2.93326027 -3.28029715 0.24737081 0.58405126
36 -1.75053462 5.56136457 -6.09654370 -55.40894541 55.05451942
37 0.44715745 -1.13012605 1.36409584 26.83511877 -26.54488919
38 1.12869814 -3.45891008 3.83285642 32.50728789 -32.84892024
39 0.24305293 -1.49143072 1.61770328 15.68003497 -15.28329994
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48 0.77918182 0.43663943 0.10414400 0.00458580 0.19507854
49 0.00502092 -0.18104497 0.17987036 -3.58989584 3.53713368
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00502092 -0.18104497 0.17987036 -3.58989584 3.53713368
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.10605451 -0.58479436 0.62308497 -3.55492999 3.48490664
55 -0.09894652 0.23773069 -0.21129496 -3.34732938 3.35152144
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.09894652 0.23773069 -0.21129496 -3.34732938 3.35152144
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60 -0.07059366 0.62309095 -1.06467681 -3.27676093 3.63437613
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.89934377 1.88049421 -0.60105430 -0.07657634 0.38442614
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 1.89934377 1.88049421 -0.60105430 -0.07657634 0.38442614
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.13667158 3.93855442 -0.57174456 -0.25969333 0.57904388
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.97512689 -0.27203192 -0.09374037 0.12417328 0.00000000
2 -0.00798204 -0.01316225 -0.24947866 -0.08518435 0.00000000
3 -0.00864546 0.07676250 2.51157783 0.79496328 0.00000000
4 0.00005654 -0.47422150 -2.12766799 -1.24424821 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45741525
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.30680383
7 0.00089850 -0.01128029 0.02567261 -0.15098850 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 1.10468605
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13 0.00706842 0.01729141 0.05901738 -0.29110053 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00125724
17 0.00078836 -0.00060995 -0.02225308 -0.00462471 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084328
19 0.00070130 -0.00133643 -0.02175576 -0.00790109 0.00000000
20 0.00044379 -0.01179917 -0.26151439 -0.08064924 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.20004627
28 0.00040316 -0.00884028 0.01398520 -0.09817707 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.44731706
33 0.00040316 -0.00884028 0.01398520 -0.09817707 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00113960
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58 0.00052289 0.07700088 -0.07674272 0.30075911 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 -0.50976399
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63 -0.00034974 -0.01304272 -0.06588119 -0.02152940 0.00000000
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70 -0.00168457 -0.02800540 -0.14651562 -0.04193804 0.00000000
6 7 8 9 10
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8 1.10468605 0.00000000 0.20890586 1.73589412 0.00000000
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26 -0.44731706 0.00000000 -0.08317640 -0.69115067 0.00000000
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36 0.00000000 -0.00018613 0.00000000 0.00000000 0.36117601
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43 0.84611322 0.00000000 -0.29244267 -2.43003961 0.00000000
44 -1.26147413 0.00000000 -2.43003961 0.29244267 0.00000000
45 0.00000000 1.65230919 0.00000000 0.00000000 2.96605158
46 -0.43219162 0.00000000 0.16666175 1.38486852 0.00000000
47 0.64435650 0.00000000 1.38486852 -0.16666175 0.00000000
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52 0.00000000 0.00556074 0.00000000 0.00000000 0.00829737
53 -0.00113960 0.00000000 -0.00094357 0.00011355 0.00000000
54 0.00000000 0.00809874 0.00000000 0.00000000 0.00333997
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57 -0.00456701 0.00000000 0.00054776 0.00455160 0.00000000
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69 0.22435114 0.00000000 0.43623841 -0.05249903 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.21278722 -0.07053073 0.88584351 -3.48111989 3.55842618
55 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.19266403 0.36388339 -1.24219582 -3.19980212 3.70195852
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333
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 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -3.76499373 -2.93326027 -3.28029715 -0.24737081 0.58405126
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49655470
2 0.06379853
3 0.24522642
4 0.34812167
5 0.43440696
6 0.43440696
7 0.56021922
8 0.63137360
9 0.63137360
10 0.90372657
11 1.15574238
12 1.24281751
13 1.63504091
14 1.79318344
15 1.79318344
16 1.90059680
17 1.90059680
18 1.93457134
19 1.93457134
20 2.01130485
21 2.01130485
22 2.17126072
23 2.17126072
24 2.17341457
25 2.37038115
26 2.55426674
27 2.55426674
28 3.04194808
29 3.11453673
30 3.38049171
31 4.39482892
32 4.39482892
33 4.53445418
34 4.53445418
35 4.62160605
36 4.75220982
37 5.83512151
38 5.83512151
39 5.89736218
40 5.98508206
41 5.98508206
42 6.05250886
43 6.05250886
44 6.08461516
45 6.08461516
46 6.15647137
47 6.15647137
48 6.48177977
49 6.48177977
50 7.21393962
51 8.09050329
52 8.09050329
53 8.09280282
54 8.09280282
55 8.19593633
56 8.19593633
57 8.46749378
58 8.49818305
59 8.49818305
60 9.21864996
61 9.63518003
62 9.70867799
63 9.70867799
64 9.75685203
65 9.75685203
66 9.78363418
67 9.97887770
68 10.01165299
69 22.73244386
70 23.23897559
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49655470
2 0.06379853
3 0.24522642
4 0.34812167
5 0.43440696
6 0.43440696
7 0.56021922
8 0.63137360
9 0.63137360
10 0.90372657
11 1.15574238
12 1.24281751
13 1.63504091
14 1.79318344
15 1.79318344
16 1.90059680
17 1.90059680
18 1.93457134
19 1.93457134
20 2.01130485
21 2.01130485
22 2.17126072
23 2.17126072
24 2.17341457
25 2.37038115
26 2.55426674
27 2.55426674
28 3.04194808
29 3.11453673
30 3.38049171
31 4.39482892
32 4.39482892
33 4.53445418
34 4.53445418
35 4.62160605
36 4.75220982
37 5.83512151
38 5.83512151
39 5.89736218
40 5.98508206
41 5.98508206
42 6.05250886
43 6.05250886
44 6.08461516
45 6.08461516
46 6.15647137
47 6.15647137
48 6.48177977
49 6.48177977
50 7.21393962
51 8.09050329
52 8.09050329
53 8.09280282
54 8.09280282
55 8.19593633
56 8.19593633
57 8.46749378
58 8.49818305
59 8.49818305
60 9.21864996
61 9.63518003
62 9.70867799
63 9.70867799
64 9.75685203
65 9.75685203
66 9.78363418
67 9.97887770
68 10.01165299
69 22.73244386
70 23.23897559
Total CPU time for UHF = 2.792 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.630 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.270243 | 7.353696 |
| 2 | 0.326476 | 8.883877 |
| 3 | 0.450704 | 12.264287 |
| 4 | 0.480877 | 13.085325 |
| 5 | 0.548555 | 14.926933 |
| 6 | 0.548555 | 14.926933 |
| 7 | 0.602970 | 16.407643 |
| 8 | 0.610602 | 16.615318 |
| 9 | 0.610602 | 16.615318 |
| 10 | 0.617758 | 16.810043 |
| 11 | 0.704480 | 19.169884 |
| 12 | 0.745918 | 20.297451 |
| 13 | 0.825768 | 22.470301 |
| 14 | 0.825768 | 22.470301 |
| 15 | 0.845679 | 23.012102 |
| 16 | 0.845679 | 23.012102 |
| 17 | 1.087045 | 29.579999 |
| 18 | 1.105440 | 30.080549 |
| 19 | 1.254719 | 34.142647 |
| 20 | 1.268978 | 34.530644 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.387295 1.924586 0.418888
3 -0.000000 0.000000 0.289087 0.083571 0.025111
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 0.000000 0.000000 -0.000000 0.000000 0.000000
8 -1.329272 -0.214686 0.000000 1.813054 0.738036
9 -0.214686 1.329272 0.000000 1.813054 0.738036
10 0.000000 -0.000000 0.259392 0.067284 0.027710
11 -0.000000 0.000000 -0.598889 0.358668 0.168450
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.125483 0.023982 0.000000 0.016321 0.008985
14 0.023982 -0.125483 0.000000 0.016321 0.008985
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 0.148884 0.022166 0.016336
19 -0.000000 -0.000000 0.066804 0.004463 0.003733
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.353696 eV f = 0.0000 <S**2> = 0.4961
-------------------------------------------------------------
1A -> 2A = -0.682660
1A -> 4A = 0.168007
1B -> 2B = -0.682660
1B -> 4B = 0.168007
-------------------------------------------------------------
Excitation n. 2: 8.883877 eV f = 0.4189 <S**2> = 0.1214
-------------------------------------------------------------
1A -> 2A = -0.684187
1A -> 3A = 0.126199
1B -> 2B = 0.684187
1B -> 3B = 0.126199
-------------------------------------------------------------
Excitation n. 3: 12.264287 eV f = 0.0251 <S**2> = 1.2992
-------------------------------------------------------------
1A -> 2A = 0.138379
1A -> 3A = 0.687601
1B -> 2B = -0.138379
1B -> 3B = 0.687601
-------------------------------------------------------------
Excitation n. 4: 13.085325 eV f = 0.0000 <S**2> = 0.9360
-------------------------------------------------------------
1A -> 3A = -0.691904
1A -> 4A = 0.109607
1B -> 3B = 0.691904
1B -> 4B = 0.109607
-------------------------------------------------------------
Excitation n. 5: 14.926933 eV f = 0.0000 <S**2> = 1.3859
-------------------------------------------------------------
1A -> 5A = -0.261279
1A -> 6A = -0.644320
1A -> 8A = 0.118066
1B -> 5B = 0.532191
1B -> 6B = 0.447423
1B -> 9B = 0.122594
-------------------------------------------------------------
Excitation n. 6: 14.926933 eV f = 0.0000 <S**2> = 1.3859
-------------------------------------------------------------
1A -> 5A = -0.644320
1A -> 6A = 0.261279
1A -> 9A = 0.118066
1B -> 5B = -0.447423
1B -> 6B = 0.532191
1B -> 8B = -0.122594
-------------------------------------------------------------
Excitation n. 7: 16.407643 eV f = 0.0000 <S**2> = 1.0379
-------------------------------------------------------------
1A -> 2A = 0.162414
1A -> 3A = 0.126255
1A -> 4A = 0.673490
1B -> 2B = 0.162414
1B -> 3B = -0.126255
1B -> 4B = 0.673490
-------------------------------------------------------------
Excitation n. 8: 16.615318 eV f = 0.7380 <S**2> = 0.6590
-------------------------------------------------------------
1A -> 6A = 0.680847
1A -> 8A = -0.146919
1B -> 5B = 0.622919
1B -> 6B = 0.286203
1B -> 9B = 0.164752
-------------------------------------------------------------
Excitation n. 9: 16.615318 eV f = 0.7380 <S**2> = 0.6590
-------------------------------------------------------------
1A -> 5A = 0.680847
1A -> 9A = -0.146919
1B -> 5B = -0.286203
1B -> 6B = 0.622919
1B -> 8B = -0.164752
-------------------------------------------------------------
Excitation n. 10: 16.810043 eV f = 0.0277 <S**2> = 0.6848
-------------------------------------------------------------
1A -> 2A = 0.102497
1A -> 4A = 0.684934
1A -> 7A = 0.125654
1B -> 2B = -0.102497
1B -> 4B = -0.684934
1B -> 7B = 0.125654
-------------------------------------------------------------
Excitation n. 11: 19.169884 eV f = 0.1684 <S**2> = 1.3465
-------------------------------------------------------------
1A -> 4A = 0.137019
1A -> 7A = -0.678107
1A -> 10A = -0.106595
1B -> 4B = -0.137019
1B -> 7B = -0.678107
1B -> 10B = 0.106595
-------------------------------------------------------------
Excitation n. 12: 20.297451 eV f = 0.0000 <S**2> = 0.5608
-------------------------------------------------------------
1A -> 7A = -0.693214
1A -> 10A = -0.118626
1B -> 7B = 0.693214
1B -> 10B = -0.118626
-------------------------------------------------------------
Excitation n. 13: 22.470301 eV f = 0.0090 <S**2> = 1.3388
-------------------------------------------------------------
1A -> 6A = 0.171522
1A -> 8A = 0.576432
1A -> 9A = -0.369458
1B -> 5B = 0.158465
1B -> 8B = -0.207957
1B -> 9B = -0.652325
-------------------------------------------------------------
Excitation n. 14: 22.470301 eV f = 0.0090 <S**2> = 1.3388
-------------------------------------------------------------
1A -> 5A = 0.171522
1A -> 8A = 0.369458
1A -> 9A = 0.576432
1B -> 6B = 0.158465
1B -> 8B = 0.652325
1B -> 9B = -0.207957
-------------------------------------------------------------
Excitation n. 15: 23.012102 eV f = 0.0000 <S**2> = 0.6156
-------------------------------------------------------------
1A -> 6A = -0.120465
1A -> 8A = -0.458572
1A -> 9A = 0.523021
1B -> 5B = 0.121843
1B -> 8B = -0.386760
1B -> 9B = -0.578149
-------------------------------------------------------------
Excitation n. 16: 23.012102 eV f = 0.0000 <S**2> = 0.6156
-------------------------------------------------------------
1A -> 5A = -0.120465
1A -> 8A = -0.523021
1A -> 9A = -0.458572
1B -> 6B = 0.121843
1B -> 8B = 0.578149
1B -> 9B = -0.386760
-------------------------------------------------------------
Excitation n. 17: 29.579999 eV f = 0.0000 <S**2> = 1.4140
-------------------------------------------------------------
1A -> 7A = -0.112427
1A -> 10A = 0.688191
1B -> 7B = 0.112427
1B -> 10B = 0.688191
-------------------------------------------------------------
Excitation n. 18: 30.080549 eV f = 0.0163 <S**2> = 0.5919
-------------------------------------------------------------
1A -> 10A = 0.690325
1B -> 10B = -0.690325
-------------------------------------------------------------
Excitation n. 19: 34.142647 eV f = 0.0037 <S**2> = 1.1444
-------------------------------------------------------------
1A -> 11A = 0.694180
1B -> 11B = -0.694180
-------------------------------------------------------------
Excitation n. 20: 34.530644 eV f = 0.0000 <S**2> = 0.9968
-------------------------------------------------------------
1A -> 11A = -0.680674
1A -> 12A = -0.160909
1B -> 11B = -0.680674
1B -> 12B = -0.160909
Thomas-Reiche-Kuhn sum rule = 2.154269
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.620 seconds