sfBSE/output/H2/CIS/h2_cis_quack_45.out
2021-01-19 14:22:38 +01:00

2604 lines
185 KiB
Plaintext

210 significant shell pairs computed in 0.000120 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.492219 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 5.1022605387
------------------
Nuclear repulsion energy = 0.1959915595
------------------
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 = 1.139 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8376019790 | -0.4183702468 | 1.000000 |
| 2 | -0.8825607788 | -0.4109903988 | 0.061998 |
| 3 | -0.9370771178 | -0.4769311732 | 0.073524 |
| 4 | -0.9821710710 | -0.5529033886 | 0.046772 |
| 5 | -0.9967340479 | -0.5935156827 | 0.020603 |
| 6 | -0.9996763595 | -0.6108462073 | 0.008122 |
| 7 | -1.0001922686 | -0.6181244449 | 0.003246 |
| 8 | -1.0002799345 | -0.6212018372 | 0.001338 |
| 9 | -1.0002947997 | -0.6225042597 | 0.000572 |
| 10 | -1.0002973309 | -0.6230541342 | 0.000242 |
| 11 | -1.0002977637 | -0.6232855604 | 0.000102 |
| 12 | -1.0002978380 | -0.6233826847 | 0.000043 |
| 13 | -1.0002978507 | -0.6234233512 | 0.000018 |
| 14 | -1.0002978529 | -0.6234403476 | 0.000008 |
| 15 | -1.0002978533 | -0.6234474413 | 0.000003 |
| 16 | -1.0002978534 | -0.6234503987 | 0.000001 |
| 17 | -1.0002978534 | -0.6234516306 | 0.000001 |
| 18 | -1.0002978534 | -0.6234521435 | 0.000000 |
| 19 | -1.0002978534 | -0.6234523569 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3929079381 au
One-electron a energy: -0.6964539690 au
One-electron b energy: -0.6964539690 au
Kinetic energy: 0.9965707504 au
Kinetic a energy: 0.4982853752 au
Kinetic b energy: 0.4982853752 au
Potential energy: -2.3894786885 au
Potential a energy: -1.1947393442 au
Potential b energy: -1.1947393442 au
-------------------------------------------------
Two-electron energy: 0.1966185252 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1966185252 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8200708821 au
Hartree aa energy: 0.3117261784 au
Hartree ab energy: 0.1966185252 au
Hartree bb energy: 0.3117261784 au
Exchange energy: -0.6234523569 au
Exchange a energy: -0.3117261784 au
Exchange b energy: -0.3117261784 au
-------------------------------------------------
Electronic energy: -1.1962894129 au
Nuclear repulsion: 0.1959915595 au
UHF energy: -1.0002978534 au
-------------------------------------------------
UHF HOMO a energy: -13.601215 eV
UHF LUMO a energy: 1.358849 eV
UHF HOMOa-LUMOa gap: 14.960063 eV
-------------------------------------------------
UHF HOMO b energy: -13.601215 eV
UHF LUMO b energy: 1.358849 eV
UHF HOMOb-LUMOb gap : 14.960063 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.224792
<S**2> (exact) : 0.000000
<S**2> : 0.987425
-------------------------------------------------
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 0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104
2 -0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382
3 -0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726
4 -0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00004867 0.00175587 0.03843167 -0.08112867 0.39138189
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00106079 -0.00618999 -0.14826930 0.29514553 -1.42791743
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00151699 0.00386417 0.09410773 -0.16116112 0.80974094
14 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766
20 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
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 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00023005 0.00249509 0.05676109 -0.11811190 0.56958936
36 1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
37 -0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
38 -0.00677681 0.07758274 2.70013789 0.00993282 0.09382381
39 -0.00231571 0.03888105 -2.13060601 -0.30437308 0.03747692
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00050608 0.00545196 -0.05551003 0.06634745 -0.47634924
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00183643 -0.01384280 0.19905082 -0.25037722 1.71901035
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00096177 0.01600548 -0.11780033 0.15523372 -1.04847886
49 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00068188 -0.00163059 -0.02470109 0.00498127 -0.00236405
55 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00090079 -0.00577636 -0.28264232 -0.01508921 -0.00154498
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
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 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00074274 0.00717941 -0.08049105 0.09727004 -0.69052396
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.09153835
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10536423
3 0.00000000 0.00000000 0.00000000 0.00000000 0.71232598
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65680063
5 0.17348608 0.26291389 0.69316077 -0.21989323 0.00000000
6 -0.26291389 0.17348608 0.21989323 0.69316077 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63292232
8 -0.63227873 -0.95820288 -2.52429334 0.80078828 0.00000000
9 0.95820288 -0.63227873 -0.80078828 -2.52429334 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.30308948
11 0.31743891 0.48107086 1.36975536 -0.43453113 0.00000000
12 -0.48107086 0.31743891 0.43453113 1.36975536 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.36706503
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00141658 -0.00214679 0.00111269 -0.00035298 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
18 0.00214679 -0.00141658 0.00035298 0.00111269 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01049741
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00643395 0.00975050 -0.00513154 0.00162789 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
24 -0.00975050 0.00643395 -0.00162789 -0.00513154 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334111
26 0.25362918 0.38436878 1.01056436 -0.32058402 0.00000000
27 -0.17189495 0.11342642 0.14336953 0.45193812 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
29 0.11342642 0.17189495 0.45193812 -0.14336953 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.11406244 0.17285882 0.45146598 -0.14321975 0.00000000
32 -0.38436878 0.25362918 0.32058402 1.01056436 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
34 -0.17285882 0.11406244 0.14321975 0.45146598 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.91641385
36 0.00000000 0.00000000 0.00000000 0.00000000 0.14849220
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12728951
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.81045688
39 0.00000000 0.00000000 0.00000000 0.00000000 0.66735690
40 0.37516069 0.56854681 -0.24403792 0.07741680 0.00000000
41 -0.56854681 0.37516069 -0.07741680 -0.24403792 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.48213843
43 -1.35471058 -2.05303058 0.87833020 -0.27863502 0.00000000
44 2.05303058 -1.35471058 0.27863502 0.87833020 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.73361201
46 0.76015168 1.15199119 -0.54812175 0.17388212 0.00000000
47 -1.15199119 0.76015168 -0.17388212 -0.54812175 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.11673391
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00059197 0.00089711 0.00287627 -0.00091245 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
53 -0.00089711 0.00059197 0.00091245 0.00287627 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01304818
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00276738 -0.00419390 -0.01363312 0.00432487 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
59 0.00419390 -0.00276738 -0.00432487 -0.01363312 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03613244
61 0.54615885 0.82769031 -0.35381340 0.11224116 0.00000000
62 -0.37015436 0.24424966 -0.05019577 -0.15823016 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
64 0.24424966 0.37015436 -0.15823016 0.05019577 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.24452598 0.37057312 -0.15696442 0.04979424 0.00000000
67 -0.82769031 0.54615885 -0.11224116 -0.35381340 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
69 -0.37057312 0.24452598 -0.04979424 -0.15696442 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.69483642
11 12 13 14 15
1 1.10004154 2.77845384 0.00000000 0.00000000 0.24387987
2 0.44068559 1.21085872 0.00000000 0.00000000 -0.00547950
3 -2.37148207 -6.26839280 0.00000000 0.00000000 -0.37579801
4 0.07535534 0.64894217 0.00000000 0.00000000 -0.16965529
5 0.00000000 0.00000000 -0.14755170 -0.77673962 0.00000000
6 0.00000000 0.00000000 -0.77673962 0.14755170 0.00000000
7 0.05815256 -0.03569688 0.00000000 0.00000000 0.04409768
8 0.00000000 0.00000000 0.55626656 2.92829066 0.00000000
9 0.00000000 0.00000000 2.92829066 -0.55626656 0.00000000
10 -0.20039880 0.12716520 0.00000000 0.00000000 -0.20388393
11 0.00000000 0.00000000 -0.09346576 -0.49202118 0.00000000
12 0.00000000 0.00000000 -0.49202118 0.09346576 0.00000000
13 0.09033766 0.00652390 0.00000000 0.00000000 -0.12543375
14 0.01718840 0.06065081 0.00000000 0.00000000 0.03878178
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00356716 0.01877818 0.00000000
17 0.01718840 0.06065081 0.00000000 0.00000000 0.03878178
18 0.00000000 0.00000000 0.01877818 -0.00356716 0.00000000
19 0.03583603 0.05370468 0.00000000 0.00000000 -0.04913808
20 0.39264417 0.92206950 0.00000000 0.00000000 -0.11491742
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.02246844 -0.11827805 0.00000000
23 0.39264417 0.92206950 0.00000000 0.00000000 -0.11491742
24 0.00000000 0.00000000 -0.11827805 0.02246844 0.00000000
25 0.29320887 0.96095308 0.00000000 0.00000000 0.47111569
26 0.00000000 0.00000000 -0.21820688 -1.14868163 0.00000000
27 0.00000000 0.00000000 -0.51370604 0.09758508 0.00000000
28 0.04126434 -0.02555151 0.00000000 0.00000000 0.02532310
29 0.00000000 0.00000000 -0.09758508 -0.51370604 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.09814186 -0.51663702 0.00000000
32 0.00000000 0.00000000 -1.14868163 0.21820688 0.00000000
33 0.04126434 -0.02555151 0.00000000 0.00000000 0.02532310
34 0.00000000 0.00000000 -0.51663702 0.09814186 0.00000000
35 0.08403293 -0.05353916 0.00000000 0.00000000 0.06926732
36 2.67618585 -1.10140562 0.00000000 0.00000000 0.06150439
37 1.20387524 -0.53074305 0.00000000 0.00000000 0.15399418
38 -6.25195615 2.65003216 0.00000000 0.00000000 -0.40972699
39 0.64667205 -0.42844882 0.00000000 0.00000000 0.21404912
40 0.00000000 0.00000000 -0.38584790 -2.03117515 0.00000000
41 0.00000000 0.00000000 -2.03117515 0.38584790 0.00000000
42 -0.00827774 -0.04993699 0.00000000 0.00000000 -2.06165637
43 0.00000000 0.00000000 1.46465349 7.71020851 0.00000000
44 0.00000000 0.00000000 7.71020851 -1.46465349 0.00000000
45 0.02281876 0.16874722 0.00000000 0.00000000 7.83813725
46 0.00000000 0.00000000 -0.27616865 -1.45380318 0.00000000
47 0.00000000 0.00000000 -1.45380318 0.27616865 0.00000000
48 -0.04610546 -0.03525073 0.00000000 0.00000000 -1.54850716
49 0.05337601 -0.02928187 0.00000000 0.00000000 -0.00523889
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00153242 -0.00806695 0.00000000
52 0.05337601 -0.02928187 0.00000000 0.00000000 -0.00523889
53 0.00000000 0.00000000 -0.00806695 0.00153242 0.00000000
54 0.06121617 -0.00839425 0.00000000 0.00000000 0.00427502
55 0.90998242 -0.33458258 0.00000000 0.00000000 0.05352620
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.01000388 0.05266231 0.00000000
58 0.90998242 -0.33458258 0.00000000 0.00000000 0.05352620
59 0.00000000 0.00000000 0.05266231 -0.01000388 0.00000000
60 0.86751450 -0.45280142 0.00000000 0.00000000 -0.01477171
61 0.00000000 0.00000000 -0.57036505 -3.00250776 0.00000000
62 0.00000000 0.00000000 -1.34276229 0.25507500 0.00000000
63 -0.00616245 -0.03671867 0.00000000 0.00000000 -1.36027520
64 0.00000000 0.00000000 -0.25507500 -1.34276229 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.25528176 -1.34385066 0.00000000
67 0.00000000 0.00000000 -3.00250776 0.57036505 0.00000000
68 -0.00616245 -0.03671867 0.00000000 0.00000000 -1.36027520
69 0.00000000 0.00000000 -1.34385066 0.25528176 0.00000000
70 -0.01071447 -0.07303330 0.00000000 0.00000000 -3.04105065
16 17 18 19 20
1 -0.03275730 0.00000000 0.00000000 0.00000000 0.00000000
2 -0.19910567 0.00000000 0.00000000 0.00000000 0.00000000
3 0.40632016 0.00000000 0.00000000 0.00000000 0.00000000
4 -0.23393090 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.50496304 -2.02699882 0.00000000 0.00000000
6 0.00000000 2.02699882 0.50496304 0.00000000 0.00000000
7 -1.95330558 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 -1.90778190 7.65812817 0.00000000 0.00000000
9 0.00000000 -7.65812817 -1.90778190 0.00000000 0.00000000
10 7.37539559 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 0.35625898 -1.43007802 0.00000000 0.00000000
12 0.00000000 1.43007802 0.35625898 0.00000000 0.00000000
13 -1.41008362 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00918410 0.00000000 0.00000000 -0.00356111 -0.00000875
15 0.00000000 0.00000000 0.00000000 0.00001010 -0.00411201
16 0.00000000 0.00226187 -0.00907949 0.00000000 0.00000000
17 0.00918410 0.00000000 0.00000000 0.00356111 0.00000875
18 0.00000000 0.00907949 0.00226187 0.00000000 0.00000000
19 -0.00431891 0.00000000 0.00000000 0.00000000 0.00000000
20 -0.05654969 0.00000000 0.00000000 0.02487706 0.00006113
21 0.00000000 0.00000000 0.00000000 -0.00007059 0.02872556
22 0.00000000 -0.01483859 0.05956438 0.00000000 0.00000000
23 -0.05654969 0.00000000 0.00000000 -0.02487706 -0.00006113
24 0.00000000 -0.05956438 -0.01483859 0.00000000 0.00000000
25 0.04204706 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 0.74548082 -2.99247395 0.00000000 0.00000000
27 0.00000000 1.33827504 0.33338916 0.00000000 0.00000000
28 -1.28885686 0.00000000 0.00000000 0.00005247 0.00000013
29 0.00000000 0.33338916 -1.33827504 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000015 0.00006059
31 0.00000000 0.33309685 -1.33710169 0.00000000 0.00000000
32 0.00000000 2.99247395 0.74548082 0.00000000 0.00000000
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69 0.22172748 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.66995587 1.04113269 -0.07645978 -0.06688321
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
2 0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
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11 12 13 14 15
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61 62 63 64 65
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60 -0.24029694 0.00000000 0.00000000 -0.80267183 0.00000000
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63 0.33591759 0.00000000 0.00000000 -0.16270780 0.00000000
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67 0.00000000 -0.92532297 0.42245544 0.00000000 4.90457607
68 0.33591759 0.00000000 0.00000000 -0.16270780 0.00000000
69 0.00000000 -0.40843317 0.18646983 0.00000000 2.19500403
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66 67 68 69 70
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35 0.00000000 -4.66995587 -1.04113268 0.07645978 -0.06688321
36 -0.00000000 6.26143219 1.01320658 -51.10178046 57.38602416
37 0.00000000 -1.32631671 -0.21692017 24.82634873 -27.72140337
38 0.00000000 -4.21828506 -0.61025727 29.98507240 -34.04112814
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43 8.75629892 0.00000000 0.00000000 0.00000000 0.00000000
44 -1.48064491 0.00000000 0.00000000 0.00000000 0.00000000
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46 -0.65461923 0.00000000 0.00000000 0.00000000 0.00000000
47 0.11069273 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00565075 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.25111958 -0.05672447 -3.32733751 3.69535797
53 0.00095551 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.34408213 -0.04587803 -3.28523949 3.73625217
55 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00484138 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
59 -0.00081865 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.47808032 0.05599007 -3.11143438 3.46588325
61 -4.90457607 -0.00000000 0.00000000 0.00000000 0.00000000
62 0.37089144 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
64 -2.19339310 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -2.19500403 0.00000000 0.00000000 0.00000000 0.00000000
67 0.82933847 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
69 0.37116384 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.23089863 5.10470972 -0.08337503 -0.05816249
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49983543
2 0.04993676
3 0.25372269
4 0.35773455
5 0.43011227
6 0.46584069
7 0.46584069
8 0.55820341
9 0.55820341
10 0.71718309
11 1.10682454
12 1.23546972
13 1.81218451
14 1.81218451
15 1.85154338
16 1.89470388
17 1.90141832
18 1.90141832
19 2.06796855
20 2.06796855
21 2.07133887
22 2.07133887
23 2.08487355
24 2.11264936
25 2.11264936
26 2.12589330
27 2.12589330
28 2.36164483
29 3.06875693
30 3.15353045
31 4.42566520
32 4.42566520
33 4.49150358
34 4.49150358
35 4.52116724
36 4.56943936
37 6.05469676
38 6.05469676
39 6.05469677
40 6.05469677
41 6.05523305
42 6.05523305
43 6.06457343
44 6.08628049
45 6.08628049
46 6.08629460
47 6.08629460
48 6.08677989
49 6.08677989
50 6.09734429
51 8.11280723
52 8.11945693
53 8.11945693
54 8.12038438
55 8.12038438
56 8.16440276
57 8.16440276
58 8.16829063
59 8.16829063
60 8.25293911
61 9.64353316
62 9.69984932
63 9.69984932
64 9.70401414
65 9.74694783
66 9.74694783
67 9.75617442
68 9.79482279
69 22.47279468
70 22.58056149
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49983543
2 0.04993676
3 0.25372269
4 0.35773455
5 0.43011227
6 0.46584069
7 0.46584069
8 0.55820341
9 0.55820341
10 0.71718309
11 1.10682454
12 1.23546972
13 1.81218451
14 1.81218451
15 1.85154338
16 1.89470388
17 1.90141832
18 1.90141832
19 2.06796855
20 2.06796855
21 2.07133887
22 2.07133887
23 2.08487355
24 2.11264936
25 2.11264936
26 2.12589330
27 2.12589330
28 2.36164483
29 3.06875693
30 3.15353045
31 4.42566520
32 4.42566520
33 4.49150358
34 4.49150358
35 4.52116724
36 4.56943936
37 6.05469676
38 6.05469676
39 6.05469677
40 6.05469677
41 6.05523305
42 6.05523305
43 6.06457343
44 6.08628049
45 6.08628049
46 6.08629460
47 6.08629460
48 6.08677989
49 6.08677989
50 6.09734429
51 8.11280723
52 8.11945693
53 8.11945693
54 8.12038438
55 8.12038438
56 8.16440276
57 8.16440276
58 8.16829063
59 8.16829063
60 8.25293911
61 9.64353316
62 9.69984932
63 9.69984932
64 9.70401414
65 9.74694783
66 9.74694783
67 9.75617442
68 9.79482279
69 22.47279468
70 22.58056149
Total CPU time for UHF = 2.003 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 17.347 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.351886 | 9.575317 |
| 2 | 0.355208 | 9.665706 |
| 3 | 0.472170 | 12.848402 |
| 4 | 0.479320 | 13.042962 |
| 5 | 0.588918 | 16.025263 |
| 6 | 0.588918 | 16.025263 |
| 7 | 0.595547 | 16.205650 |
| 8 | 0.603960 | 16.434577 |
| 9 | 0.603960 | 16.434577 |
| 10 | 0.616961 | 16.788352 |
| 11 | 0.683100 | 18.588094 |
| 12 | 0.683276 | 18.592887 |
| 13 | 0.860103 | 23.404597 |
| 14 | 0.860103 | 23.404597 |
| 15 | 0.861695 | 23.447902 |
| 16 | 0.861695 | 23.447902 |
| 17 | 0.955447 | 25.999036 |
| 18 | 0.960470 | 26.135733 |
| 19 | 1.219459 | 33.183163 |
| 20 | 1.221298 | 33.233212 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.739047 0.546191 0.129341
3 0.000000 -0.000000 -0.494087 0.244122 0.076845
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 -1.028821 1.058473 0.420247
8 -0.010929 1.338857 0.000000 1.792658 0.721795
9 1.338857 0.010929 -0.000000 1.792658 0.721795
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 -0.000000 -0.000000 -0.000000 0.000000 0.000000
12 -0.000000 -0.000000 -0.000735 0.000001 0.000000
13 0.033318 0.003569 0.000000 0.001123 0.000644
14 0.003569 -0.033318 -0.000000 0.001123 0.000644
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 0.245618 0.060328 0.038629
19 0.000000 0.000000 0.003770 0.000014 0.000012
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.575317 eV f = 0.0000 <S**2> = 0.2217
-------------------------------------------------------------
1A -> 2A = 0.692734
1B -> 2B = -0.692734
-------------------------------------------------------------
Excitation n. 2: 9.665706 eV f = 0.1293 <S**2> = 0.2395
-------------------------------------------------------------
1A -> 2A = 0.693816
1A -> 5A = -0.123975
1B -> 2B = 0.693816
1B -> 5B = -0.123975
-------------------------------------------------------------
Excitation n. 3: 12.848402 eV f = 0.0768 <S**2> = 0.9985
-------------------------------------------------------------
1A -> 3A = 0.695533
1A -> 5A = 0.106500
1B -> 3B = 0.695533
1B -> 5B = 0.106500
-------------------------------------------------------------
Excitation n. 4: 13.042962 eV f = 0.0000 <S**2> = 0.9947
-------------------------------------------------------------
1A -> 3A = -0.696101
1B -> 3B = 0.696101
-------------------------------------------------------------
Excitation n. 5: 16.025263 eV f = 0.0000 <S**2> = 1.0292
-------------------------------------------------------------
1A -> 6A = -0.106527
1A -> 7A = 0.674684
1A -> 8A = -0.162841
1B -> 6B = -0.630210
1B -> 7B = -0.263405
1B -> 8B = 0.133542
1B -> 9B = 0.119752
-------------------------------------------------------------
Excitation n. 6: 16.025263 eV f = 0.0000 <S**2> = 1.0292
-------------------------------------------------------------
1A -> 6A = 0.674684
1A -> 7A = 0.106527
1A -> 9A = 0.162841
1B -> 6B = 0.263405
1B -> 7B = -0.630210
1B -> 8B = 0.119752
1B -> 9B = -0.133542
-------------------------------------------------------------
Excitation n. 7: 16.205650 eV f = 0.4202 <S**2> = 0.9927
-------------------------------------------------------------
1A -> 2A = 0.122654
1A -> 3A = -0.102477
1A -> 5A = 0.662932
1A -> 10A = 0.168722
1B -> 2B = 0.122654
1B -> 3B = -0.102477
1B -> 5B = 0.662932
1B -> 10B = 0.168722
-------------------------------------------------------------
Excitation n. 8: 16.434577 eV f = 0.7218 <S**2> = 0.9767
-------------------------------------------------------------
1A -> 6A = -0.568874
1A -> 7A = 0.368746
1A -> 9A = -0.189107
1B -> 6B = 0.612435
1B -> 7B = -0.290714
1B -> 9B = -0.197888
-------------------------------------------------------------
Excitation n. 9: 16.434577 eV f = 0.7218 <S**2> = 0.9767
-------------------------------------------------------------
1A -> 6A = 0.368746
1A -> 7A = 0.568874
1A -> 8A = -0.189107
1B -> 6B = 0.290714
1B -> 7B = 0.612435
1B -> 8B = -0.197888
-------------------------------------------------------------
Excitation n. 10: 16.788352 eV f = 0.0000 <S**2> = 0.8547
-------------------------------------------------------------
1A -> 5A = -0.668636
1A -> 10A = -0.173463
1B -> 5B = 0.668636
1B -> 10B = 0.173463
-------------------------------------------------------------
Excitation n. 11: 18.588094 eV f = 0.0000 <S**2> = 0.8868
-------------------------------------------------------------
1A -> 4A = 0.697519
1B -> 4B = -0.697519
-------------------------------------------------------------
Excitation n. 12: 18.592887 eV f = 0.0000 <S**2> = 0.8739
-------------------------------------------------------------
1A -> 4A = 0.700858
1B -> 4B = 0.700858
-------------------------------------------------------------
Excitation n. 13: 23.404597 eV f = 0.0006 <S**2> = 1.0229
-------------------------------------------------------------
1A -> 7A = -0.176568
1A -> 8A = -0.664811
1A -> 9A = 0.135086
1B -> 6B = -0.102461
1B -> 7B = -0.170253
1B -> 8B = -0.675151
-------------------------------------------------------------
Excitation n. 14: 23.404597 eV f = 0.0006 <S**2> = 1.0229
-------------------------------------------------------------
1A -> 6A = -0.176568
1A -> 8A = 0.135086
1A -> 9A = 0.664811
1B -> 6B = 0.170253
1B -> 7B = -0.102461
1B -> 9B = 0.675151
-------------------------------------------------------------
Excitation n. 15: 23.447902 eV f = 0.0000 <S**2> = 0.9711
-------------------------------------------------------------
1A -> 7A = 0.163677
1A -> 8A = 0.675523
1A -> 9A = -0.104792
1B -> 7B = -0.149794
1B -> 8B = -0.676486
-------------------------------------------------------------
Excitation n. 16: 23.447902 eV f = 0.0000 <S**2> = 0.9711
-------------------------------------------------------------
1A -> 6A = 0.163677
1A -> 8A = -0.104792
1A -> 9A = -0.675523
1B -> 6B = 0.149794
1B -> 9B = 0.676486
-------------------------------------------------------------
Excitation n. 17: 25.999036 eV f = 0.0000 <S**2> = 1.0761
-------------------------------------------------------------
1A -> 5A = 0.169296
1A -> 10A = -0.680664
1B -> 5B = -0.169296
1B -> 10B = 0.680664
-------------------------------------------------------------
Excitation n. 18: 26.135733 eV f = 0.0386 <S**2> = 0.9113
-------------------------------------------------------------
1A -> 5A = 0.167592
1A -> 10A = -0.681621
1B -> 5B = 0.167592
1B -> 10B = -0.681621
-------------------------------------------------------------
Excitation n. 19: 33.183163 eV f = 0.0000 <S**2> = 1.0287
-------------------------------------------------------------
1A -> 11A = 0.681166
1A -> 12A = -0.170056
1B -> 11B = -0.681166
1B -> 12B = 0.170056
-------------------------------------------------------------
Excitation n. 20: 33.233212 eV f = 0.0000 <S**2> = 0.9741
-------------------------------------------------------------
1A -> 11A = 0.678532
1A -> 12A = -0.180788
1B -> 11B = 0.678532
1B -> 12B = -0.180788
Thomas-Reiche-Kuhn sum rule = 2.109951
Total CPU time for CIS = 0.007 seconds
Total CPU time for QuAcK = 20.498 seconds