sfBSE/output/H2/CIS/h2_cis_quack_6.out
2021-01-19 14:22:38 +01:00

2588 lines
185 KiB
Plaintext

210 significant shell pairs computed in 0.000121 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.606601 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 1.4172945941
------------------
Nuclear repulsion energy = 0.7055696142
------------------
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 = 1.157 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0693379575 | -0.7768065048 | 1.000000 |
| 2 | -1.1287332870 | -0.6784415538 | 0.028560 |
| 3 | -1.1318536775 | -0.6603622251 | 0.012627 |
| 4 | -1.1326057934 | -0.6566326393 | 0.008263 |
| 5 | -1.1329565115 | -0.6557119558 | 0.005972 |
| 6 | -1.1331344597 | -0.6554299574 | 0.004295 |
| 7 | -1.1332256394 | -0.6553247011 | 0.003082 |
| 8 | -1.1332724353 | -0.6552794058 | 0.002210 |
| 9 | -1.1332964630 | -0.6552581776 | 0.001585 |
| 10 | -1.1333088024 | -0.6552477626 | 0.001136 |
| 11 | -1.1333151398 | -0.6552425328 | 0.000814 |
| 12 | -1.1333183948 | -0.6552398762 | 0.000583 |
| 13 | -1.1333200667 | -0.6552385191 | 0.000418 |
| 14 | -1.1333209254 | -0.6552378239 | 0.000300 |
| 15 | -1.1333213665 | -0.6552374673 | 0.000215 |
| 16 | -1.1333215930 | -0.6552372843 | 0.000154 |
| 17 | -1.1333217094 | -0.6552371903 | 0.000110 |
| 18 | -1.1333217691 | -0.6552371420 | 0.000079 |
| 19 | -1.1333217998 | -0.6552371172 | 0.000057 |
| 20 | -1.1333218156 | -0.6552371045 | 0.000041 |
| 21 | -1.1333218237 | -0.6552370980 | 0.000029 |
| 22 | -1.1333218279 | -0.6552370946 | 0.000021 |
| 23 | -1.1333218300 | -0.6552370929 | 0.000015 |
| 24 | -1.1333218311 | -0.6552370920 | 0.000011 |
| 25 | -1.1333218317 | -0.6552370915 | 0.000008 |
| 26 | -1.1333218319 | -0.6552370913 | 0.000006 |
| 27 | -1.1333218321 | -0.6552370912 | 0.000004 |
| 28 | -1.1333218322 | -0.6552370911 | 0.000003 |
| 29 | -1.1333218322 | -0.6552370911 | 0.000002 |
| 30 | -1.1333218322 | -0.6552370911 | 0.000001 |
| 31 | -1.1333218322 | -0.6552370911 | 0.000001 |
| 32 | -1.1333218322 | -0.6552370911 | 0.000001 |
| 33 | -1.1333218323 | -0.6552370911 | 0.000001 |
| 34 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 35 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 36 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 37 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 38 | -1.1333218323 | -0.6552370911 | 0.000000 |
| 39 | -1.1333218323 | -0.6552370911 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4941285375 au
One-electron a energy: -1.2470642688 au
One-electron b energy: -1.2470642688 au
Kinetic energy: 1.1163360893 au
Kinetic a energy: 0.5581680446 au
Kinetic b energy: 0.5581680446 au
Potential energy: -3.6104646268 au
Potential a energy: -1.8052323134 au
Potential b energy: -1.8052323134 au
-------------------------------------------------
Two-electron energy: 0.6552370911 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.6552370911 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.3104741821 au
Hartree aa energy: 0.3276185455 au
Hartree ab energy: 0.6552370911 au
Hartree bb energy: 0.3276185455 au
Exchange energy: -0.6552370911 au
Exchange a energy: -0.3276185455 au
Exchange b energy: -0.3276185455 au
-------------------------------------------------
Electronic energy: -1.8388914465 au
Nuclear repulsion: 0.7055696142 au
UHF energy: -1.1333218323 au
-------------------------------------------------
UHF HOMO a energy: -16.104438 eV
UHF LUMO a energy: 3.884573 eV
UHF HOMOa-LUMOa gap: 19.989011 eV
-------------------------------------------------
UHF HOMO b energy: -16.104438 eV
UHF LUMO b energy: 3.884573 eV
UHF HOMOb-LUMOb gap : 19.989011 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.83245962 -0.39471255 0.01184840 0.00000000 0.00000000
2 -0.03810898 -0.53654104 0.16193461 0.00000000 0.00000000
3 -0.15050541 0.64166426 -1.53016187 0.00000000 0.00000000
4 -0.14975178 -2.75403144 1.10947917 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.45861243 0.12701166
6 0.00000000 0.00000000 0.00000000 -0.12701166 0.45861243
7 0.00520781 0.05767188 0.03639123 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.63673364 -0.45328963
9 0.00000000 0.00000000 0.00000000 0.45328963 -1.63673364
10 0.01212415 -0.43850789 -0.19041070 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.80177301 0.22204920
12 0.00000000 0.00000000 0.00000000 -0.22204920 0.80177301
13 0.01726978 -0.19491153 0.07459949 0.00000000 0.00000000
14 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00053112 -0.00014709
17 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00014709 -0.00053112
19 0.00288649 -0.02570428 0.01686932 0.00000000 0.00000000
20 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00537450 0.00148846
23 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00148846 0.00537450
25 0.00185458 -0.28955050 0.20875346 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.67217616 0.18615765
27 0.00000000 0.00000000 0.00000000 -0.08325223 0.30060632
28 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.30060632 0.08325223
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.29825469 0.08260095
32 0.00000000 0.00000000 0.00000000 -0.18615765 0.67217616
33 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.08260095 0.29825469
35 -0.00005592 0.05745424 0.09389250 0.00000000 0.00000000
36 0.83246015 0.39471224 0.01184842 0.00000000 0.00000000
37 -0.03810890 0.53654103 0.16193501 0.00000000 0.00000000
38 -0.15050517 -0.64166362 -1.53016249 0.00000000 0.00000000
39 -0.14975165 2.75403101 1.10948103 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.45861250 0.12701168
41 0.00000000 0.00000000 0.00000000 -0.12701168 0.45861250
42 -0.00520780 0.05767191 -0.03639119 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -1.63673386 -0.45328969
44 0.00000000 0.00000000 0.00000000 0.45328969 -1.63673386
45 -0.01212418 -0.43850801 0.19041036 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.80177330 0.22204928
47 0.00000000 0.00000000 0.00000000 -0.22204928 0.80177330
48 -0.01726978 -0.19491141 -0.07459966 0.00000000 0.00000000
49 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00053112 0.00014709
52 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00014709 0.00053112
54 0.00288649 0.02570427 0.01686934 0.00000000 0.00000000
55 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00537452 -0.00148846
58 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00148846 -0.00537452
60 0.00185458 0.28955042 0.20875369 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.67217626 0.18615767
62 0.00000000 0.00000000 0.00000000 -0.08325224 0.30060636
63 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.30060636 0.08325224
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.29825474 0.08260097
67 0.00000000 0.00000000 0.00000000 -0.18615767 0.67217626
68 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.08260097 0.29825474
70 0.00005593 0.05745430 -0.09389246 0.00000000 0.00000000
6 7 8 9 10
1 -0.06704732 -0.21483686 0.00000000 0.00000000 1.75873971
2 1.61370138 0.08305827 0.00000000 0.00000000 0.86647273
3 -1.75978538 1.26740523 0.00000000 0.00000000 -4.08608380
4 3.14883048 -0.45615651 0.00000000 0.00000000 0.28129901
5 0.00000000 0.00000000 -0.01360811 -0.65250106 0.00000000
6 0.00000000 0.00000000 0.65250106 -0.01360811 0.00000000
7 -0.11220491 -0.52525376 0.00000000 0.00000000 -0.10430818
8 0.00000000 0.00000000 0.04795174 2.29925858 0.00000000
9 0.00000000 0.00000000 -2.29925858 0.04795174 0.00000000
10 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
11 0.00000000 0.00000000 -0.04542575 -2.17813890 0.00000000
12 0.00000000 0.00000000 2.17813890 -0.04542575 0.00000000
13 0.92217193 -1.72471968 0.00000000 0.00000000 -0.49137366
14 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
17 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
18 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
19 0.07254171 0.00278971 0.00000000 0.00000000 0.05676180
20 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00413599 -0.19831858 0.00000000
23 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
24 0.00000000 0.00000000 0.19831858 -0.00413599 0.00000000
25 0.84246360 -0.29260431 0.00000000 0.00000000 0.65022401
26 0.00000000 0.00000000 -0.01926469 -0.92373115 0.00000000
27 0.00000000 0.00000000 0.41310513 -0.00861543 0.00000000
28 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
29 0.00000000 0.00000000 -0.00861543 -0.41310513 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.00985955 -0.47275963 0.00000000
32 0.00000000 0.00000000 0.92373115 -0.01926469 0.00000000
33 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
34 0.00000000 0.00000000 0.47275963 -0.00985955 0.00000000
35 -0.10926315 -0.87926866 0.00000000 0.00000000 -0.08845412
36 0.06704718 -0.21483692 0.00000000 0.00000000 1.75874028
37 -1.61370121 0.08305830 0.00000000 0.00000000 0.86647608
38 1.75978474 1.26740406 0.00000000 0.00000000 -4.08607226
39 -3.14883018 -0.45615630 0.00000000 0.00000000 0.28129997
40 0.00000000 0.00000000 0.01360811 0.65250094 0.00000000
41 0.00000000 0.00000000 -0.65250094 0.01360811 0.00000000
42 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
43 0.00000000 0.00000000 -0.04795173 -2.29925813 0.00000000
44 0.00000000 0.00000000 2.29925813 -0.04795173 0.00000000
45 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
46 0.00000000 0.00000000 0.04542575 2.17813873 0.00000000
47 0.00000000 0.00000000 -2.17813873 0.04542575 0.00000000
48 0.92217212 1.72472004 0.00000000 0.00000000 0.49136742
49 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
52 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
53 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
54 -0.07254170 0.00278972 0.00000000 0.00000000 0.05676192
55 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00413599 -0.19831857 0.00000000
58 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
59 0.00000000 0.00000000 0.19831857 -0.00413599 0.00000000
60 -0.84246351 -0.29260429 0.00000000 0.00000000 0.65022572
61 0.00000000 0.00000000 0.01926469 0.92373097 0.00000000
62 0.00000000 0.00000000 -0.41310505 0.00861543 0.00000000
63 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
64 0.00000000 0.00000000 0.00861543 0.41310505 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00985954 0.47275955 0.00000000
67 0.00000000 0.00000000 -0.92373097 0.01926469 0.00000000
68 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
69 0.00000000 0.00000000 -0.47275955 0.00985954 0.00000000
70 -0.10926312 0.87926867 0.00000000 0.00000000 0.08845420
11 12 13 14 15
1 0.02807639 -1.96298463 0.00000000 0.00000000 0.00000000
2 3.70745022 -3.84179972 0.00000000 0.00000000 0.00000000
3 22.90379969 7.90289604 0.00000000 0.00000000 0.00000000
4 0.36426745 -1.81075501 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.12332446 -1.40958367 0.00000000
6 0.00000000 0.00000000 -1.40958367 -0.12332446 0.00000000
7 -0.12577700 0.29777960 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -0.46508231 5.31583456 0.00000000
9 0.00000000 0.00000000 5.31583456 0.46508231 0.00000000
10 2.61089538 -2.48653747 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.08310366 -0.94986476 0.00000000
12 0.00000000 0.00000000 -0.94986476 -0.08310366 0.00000000
13 10.33823689 0.33806641 0.00000000 0.00000000 0.00000000
14 -0.00434932 -0.02328811 0.00000000 0.00000000 0.08350640
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011176
16 0.00000000 0.00000000 -0.00048535 0.00554753 0.00000000
17 -0.00434932 -0.02328811 0.00000000 0.00000000 -0.08350640
18 0.00000000 0.00000000 0.00554753 0.00048535 0.00000000
19 0.13287411 -0.14556125 0.00000000 0.00000000 0.00000000
20 0.00863419 -0.96863391 0.00000000 0.00000000 -0.54206343
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00072544
22 0.00000000 0.00000000 0.00033858 -0.00386997 0.00000000
23 0.00863419 -0.96863391 0.00000000 0.00000000 0.54206343
24 0.00000000 0.00000000 -0.00386997 -0.00033858 0.00000000
25 1.95295138 -1.90370866 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.18452154 -2.10905890 0.00000000
27 0.00000000 0.00000000 -0.94319982 -0.08252054 0.00000000
28 -0.13333239 0.19269460 0.00000000 0.00000000 0.01933296
29 0.00000000 0.00000000 0.08252054 -0.94319982 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002587
31 0.00000000 0.00000000 0.08201055 -0.93737067 0.00000000
32 0.00000000 0.00000000 -2.10905890 -0.18452154 0.00000000
33 -0.13333239 0.19269460 0.00000000 0.00000000 -0.01933296
34 0.00000000 0.00000000 -0.93737067 -0.08201055 0.00000000
35 -0.00316260 0.29267060 0.00000000 0.00000000 0.00000000
36 -0.02807527 1.96298401 0.00000000 0.00000000 0.00000000
37 -3.70744972 3.84179949 0.00000000 0.00000000 0.00000000
38 -22.90380224 -7.90289489 0.00000000 0.00000000 0.00000000
39 -0.36426728 1.81075501 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.12332448 -1.40958385 0.00000000
41 0.00000000 0.00000000 -1.40958385 -0.12332448 0.00000000
42 -0.12577696 0.29777954 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -0.46508237 5.31583524 0.00000000
44 0.00000000 0.00000000 5.31583524 0.46508237 0.00000000
45 2.61089526 -2.48653720 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.08310369 -0.94986507 0.00000000
47 0.00000000 0.00000000 -0.94986507 -0.08310369 0.00000000
48 10.33823708 0.33806621 0.00000000 0.00000000 0.00000000
49 0.00434934 0.02328810 0.00000000 0.00000000 0.08350640
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011176
51 0.00000000 0.00000000 0.00048535 -0.00554753 0.00000000
52 0.00434934 0.02328810 0.00000000 0.00000000 -0.08350640
53 0.00000000 0.00000000 -0.00554753 -0.00048535 0.00000000
54 -0.13287408 0.14556123 0.00000000 0.00000000 0.00000000
55 -0.00863376 0.96863368 0.00000000 0.00000000 -0.54206349
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00072544
57 0.00000000 0.00000000 -0.00033859 0.00387005 0.00000000
58 -0.00863376 0.96863368 0.00000000 0.00000000 0.54206349
59 0.00000000 0.00000000 0.00387005 0.00033859 0.00000000
60 -1.95295094 1.90370848 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.18452157 -2.10905916 0.00000000
62 0.00000000 0.00000000 -0.94319993 -0.08252055 0.00000000
63 -0.13333237 0.19269456 0.00000000 0.00000000 -0.01933296
64 0.00000000 0.00000000 0.08252055 -0.94319993 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00002587
66 0.00000000 0.00000000 0.08201056 -0.93737081 0.00000000
67 0.00000000 0.00000000 -2.10905916 -0.18452157 0.00000000
68 -0.13333237 0.19269456 0.00000000 0.00000000 0.01933296
69 0.00000000 0.00000000 -0.93737081 -0.08201056 0.00000000
70 -0.00316259 0.29267051 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.16477159 0.00000000 0.00000000 0.00000000
2 0.00000000 0.31655405 0.00000000 0.00000000 0.00000000
3 0.00000000 1.47324230 0.00000000 0.00000000 0.00000000
4 0.00000000 -0.33325952 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.31866932 -1.38763956 -0.33869584
6 0.00000000 0.00000000 1.38763956 -0.31866932 0.01077776
7 0.00000000 -1.08529366 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 1.10818942 4.82558998 1.44880171
9 0.00000000 0.00000000 -4.82558998 1.10818942 -0.04610283
10 0.00000000 4.65151209 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.48181748 -2.09806514 -0.22502701
12 0.00000000 0.00000000 2.09806514 -0.48181748 0.00716066
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26 -0.02538898 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.09378779 0.00000000 0.00000000 0.00000000 0.00000000
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29 -0.01135430 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.20971588 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -12.62604850 4.79777237 -0.41573506 -0.60025328
34 1.68748778 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -24.63833286 11.85224930 0.51727684 -1.01248441
36 0.00000000 -2.13858149 -0.10331430 -59.24261164 59.98826211
37 0.00000000 -46.14514217 8.19111642 27.06331846 -36.71233808
38 0.00000000 -4.88891999 -3.27046406 33.44086777 -43.25696033
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41 -0.34502629 0.00000000 0.00000000 0.00000000 0.00000000
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43 -0.21347894 0.00000000 0.00000000 0.00000000 0.00000000
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46 -0.06375592 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.52663117 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.20660582 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.04159132 0.27002349 -3.71290856 3.79835907
53 1.70658757 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -2.77649824 -2.64504784 -3.30925258 3.35979152
55 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.18389638 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
59 1.51900502 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -20.84479045 4.79422212 -2.02189624 0.13383947
61 0.02538898 0.00000000 0.00000000 0.00000000 0.00000000
62 0.09378779 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
64 0.01135430 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20429353 0.00000000 0.00000000 0.00000000 0.00000000
67 0.20971588 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
69 -1.68748778 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -24.63833287 11.85224930 -0.51727680 -1.01248443
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.83246015 -0.39471224 0.01184842 0.00000000 0.00000000
2 0.03810890 -0.53654103 0.16193501 0.00000000 0.00000000
3 0.15050517 0.64166362 -1.53016249 0.00000000 0.00000000
4 0.14975165 -2.75403101 1.10948103 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.47259345 0.05579263
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7 -0.00520780 0.05767191 0.03639119 0.00000000 0.00000000
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13 -0.01726978 -0.19491141 0.07459966 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00054731 -0.00006461
17 -0.00095000 -0.00512761 0.01257872 0.00000000 0.00000000
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19 -0.00288649 -0.02570427 0.01686934 0.00000000 0.00000000
20 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
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23 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
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25 -0.00185458 -0.28955042 0.20875369 0.00000000 0.00000000
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28 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 -0.08177378 -0.69266778
33 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
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36 -0.83245962 0.39471255 0.01184840 0.00000000 0.00000000
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49 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
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52 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
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54 -0.00288649 0.02570428 0.01686932 0.00000000 0.00000000
55 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
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58 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00065384 0.00553835
60 -0.00185458 0.28955050 0.20875346 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.69266768 0.08177377
62 0.00000000 0.00000000 0.00000000 -0.03657034 -0.30977040
63 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
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68 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
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70 -0.00005592 0.05745424 -0.09389250 0.00000000 0.00000000
6 7 8 9 10
1 -0.06704718 0.21483692 0.00000000 0.00000000 -1.75874028
2 1.61370121 -0.08305830 0.00000000 0.00000000 -0.86647608
3 -1.75978474 -1.26740406 0.00000000 0.00000000 4.08607226
4 3.14883018 0.45615630 0.00000000 0.00000000 -0.28129997
5 0.00000000 0.00000000 -0.04049998 -0.65138500 0.00000000
6 0.00000000 0.00000000 -0.65138500 0.04049998 0.00000000
7 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
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10 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
11 0.00000000 0.00000000 -0.13519456 -2.17441354 0.00000000
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26 0.00000000 0.00000000 -0.05733491 -0.92215115 0.00000000
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28 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
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33 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
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35 -0.10926312 0.87926867 0.00000000 0.00000000 0.08845420
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37 -1.61370138 -0.08305827 0.00000000 0.00000000 -0.86647273
38 1.75978538 -1.26740523 0.00000000 0.00000000 4.08608380
39 -3.14883048 0.45615651 0.00000000 0.00000000 -0.28129901
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45 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
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47 0.00000000 0.00000000 2.17441371 -0.13519457 0.00000000
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52 -0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
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54 -0.07254171 -0.00278971 0.00000000 0.00000000 -0.05676180
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11 12 13 14 15
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16 17 18 19 20
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40 -0.02088856 0.00000000 0.00000000 0.00000000 0.00000000
41 0.34691722 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -17.78985265 9.22251484 0.79821140 -1.09082657
43 -0.10675725 0.00000000 0.00000000 0.00000000 0.00000000
44 1.77302444 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 90.32001297 -28.89667203 -1.06533037 8.91219661
46 -0.03188327 0.00000000 0.00000000 0.00000000 0.00000000
47 0.52951739 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 5.77782802 0.79918247 -0.36203356 3.67069881
49 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
53 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -2.77649826 -2.64504784 -3.30925244 3.35979166
55 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
59 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -20.84479048 4.79422212 -2.02189623 0.13383955
61 0.01269661 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.09430180 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
64 0.00567809 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.10216378 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.21086524 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
69 1.69673610 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -24.63833286 11.85224930 -0.51727684 -1.01248441
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.59182718
2 0.14275543
3 0.21057052
4 0.45929051
5 0.45929051
6 0.48594783
7 0.74706471
8 0.76372024
9 0.76372024
10 1.05240065
11 1.06931258
12 1.34302195
13 1.70155747
14 1.70155747
15 1.94040026
16 1.94040026
17 2.05274326
18 2.19104564
19 2.19104564
20 2.51577832
21 2.51577832
22 2.55104522
23 2.55104522
24 2.61723945
25 2.92670589
26 3.27180529
27 3.27180529
28 3.28751880
29 3.44461838
30 4.25787732
31 4.25787732
32 4.49939103
33 4.90198479
34 4.90198479
35 5.06474196
36 5.70501285
37 5.70501285
38 6.21323742
39 6.21323742
40 6.73500792
41 6.73500792
42 7.31477800
43 7.31477800
44 7.53554392
45 7.62874559
46 7.62874559
47 7.69674899
48 7.73078805
49 7.73078805
50 7.99991846
51 7.99991846
52 8.26806093
53 8.26806093
54 8.79489334
55 9.15614601
56 9.15614601
57 9.48835541
58 9.56295484
59 9.82733040
60 9.82733040
61 9.87666162
62 9.87666162
63 10.08345942
64 12.44747006
65 12.67934160
66 12.67934160
67 12.87667184
68 16.13093252
69 25.55922573
70 25.91061263
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.59182718
2 0.14275543
3 0.21057052
4 0.45929051
5 0.45929051
6 0.48594783
7 0.74706471
8 0.76372024
9 0.76372024
10 1.05240065
11 1.06931258
12 1.34302195
13 1.70155747
14 1.70155747
15 1.94040026
16 1.94040026
17 2.05274326
18 2.19104564
19 2.19104564
20 2.51577832
21 2.51577832
22 2.55104522
23 2.55104522
24 2.61723945
25 2.92670589
26 3.27180529
27 3.27180529
28 3.28751880
29 3.44461838
30 4.25787732
31 4.25787732
32 4.49939103
33 4.90198479
34 4.90198479
35 5.06474196
36 5.70501285
37 5.70501285
38 6.21323742
39 6.21323742
40 6.73500792
41 6.73500792
42 7.31477800
43 7.31477800
44 7.53554392
45 7.62874559
46 7.62874559
47 7.69674899
48 7.73078805
49 7.73078805
50 7.99991846
51 7.99991846
52 8.26806093
53 8.26806093
54 8.79489334
55 9.15614601
56 9.15614601
57 9.48835541
58 9.56295484
59 9.82733040
60 9.82733040
61 9.87666162
62 9.87666162
63 10.08345942
64 12.44747006
65 12.67934160
66 12.67934160
67 12.87667184
68 16.13093252
69 25.55922573
70 25.91061263
Total CPU time for UHF = 3.200 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.173 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.362949 | 9.876345 |
| 2 | 0.485275 | 13.204998 |
| 3 | 0.487337 | 13.261115 |
| 4 | 0.572910 | 15.589669 |
| 5 | 0.603046 | 16.409731 |
| 6 | 0.603046 | 16.409731 |
| 7 | 0.686965 | 18.693268 |
| 8 | 0.727144 | 19.786589 |
| 9 | 0.727144 | 19.786589 |
| 10 | 0.809735 | 22.034019 |
| 11 | 0.957375 | 26.051506 |
| 12 | 0.978014 | 26.613129 |
| 13 | 0.978014 | 26.613129 |
| 14 | 1.008574 | 27.444692 |
| 15 | 1.013276 | 27.572633 |
| 16 | 1.013276 | 27.572633 |
| 17 | 1.197916 | 32.596957 |
| 18 | 1.309368 | 35.629709 |
| 19 | 1.318238 | 35.871074 |
| 20 | 1.337183 | 36.386596 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.000017 0.000000 0.000000
3 -0.000000 -0.000000 1.235245 1.525829 0.495729
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 -1.192237 0.118629 -0.000000 1.435502 0.695878
9 0.118629 1.192237 0.000000 1.435502 0.695878
10 -0.000000 -0.000000 -0.714975 0.511190 0.275952
11 0.000000 0.000000 -0.000000 0.000000 0.000000
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.000000 -0.000000 0.000000 0.000000 0.000000
14 0.000000 -0.000000 0.000000 0.000000 0.000000
15 -0.000000 0.000000 -0.000000 0.000000 0.000000
16 0.000000 0.000000 0.000000 0.000000 0.000000
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
18 -0.000000 0.000000 0.000000 0.000000 0.000000
19 -0.000000 0.000000 0.000000 0.000000 0.000000
20 -0.000000 -0.000000 -0.014752 0.000218 0.000194
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.876345 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.632016
1A -> 6A = 0.309239
1B -> 2B = 0.632016
1B -> 6B = 0.309239
-------------------------------------------------------------
Excitation n. 2: 13.204998 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = 0.696465
1A -> 10A = -0.100342
1B -> 3B = 0.696465
1B -> 10B = 0.100342
-------------------------------------------------------------
Excitation n. 3: 13.261115 eV f = 0.4957 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.703611
1B -> 2B = -0.703611
-------------------------------------------------------------
Excitation n. 4: 15.589669 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706764
1B -> 3B = 0.706764
-------------------------------------------------------------
Excitation n. 5: 16.409731 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = 0.701782
1B -> 4B = -0.667986
1B -> 5B = 0.220529
-------------------------------------------------------------
Excitation n. 6: 16.409731 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.701782
1B -> 4B = -0.220529
1B -> 5B = -0.667986
-------------------------------------------------------------
Excitation n. 7: 18.693268 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.316943
1A -> 6A = 0.620816
1A -> 12A = 0.111204
1B -> 2B = -0.316943
1B -> 6B = 0.620816
1B -> 12B = -0.111204
-------------------------------------------------------------
Excitation n. 8: 19.786589 eV f = 0.6959 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.696661
1A -> 5A = -0.120305
1B -> 4B = -0.690440
1B -> 5B = 0.151996
-------------------------------------------------------------
Excitation n. 9: 19.786589 eV f = 0.6959 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.120305
1A -> 5A = 0.696661
1B -> 4B = 0.151996
1B -> 5B = 0.690440
-------------------------------------------------------------
Excitation n. 10: 22.034019 eV f = 0.2760 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = -0.703178
1B -> 6B = 0.703178
-------------------------------------------------------------
Excitation n. 11: 26.051506 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.701394
1B -> 7B = 0.701394
-------------------------------------------------------------
Excitation n. 12: 26.613129 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.702595
1B -> 8B = -0.705617
-------------------------------------------------------------
Excitation n. 13: 26.613129 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = 0.702595
1B -> 9B = 0.705617
-------------------------------------------------------------
Excitation n. 14: 27.444692 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.703492
1B -> 7B = 0.703492
-------------------------------------------------------------
Excitation n. 15: 27.572633 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.706462
1B -> 8B = -0.705218
-------------------------------------------------------------
Excitation n. 16: 27.572633 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 9A = 0.706462
1B -> 9B = -0.705218
-------------------------------------------------------------
Excitation n. 17: 32.596957 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.101465
1A -> 10A = -0.697638
1B -> 3B = -0.101465
1B -> 10B = 0.697638
-------------------------------------------------------------
Excitation n. 18: 35.629709 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.703553
1B -> 10B = 0.703553
-------------------------------------------------------------
Excitation n. 19: 35.871074 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.699766
1B -> 11B = -0.699766
-------------------------------------------------------------
Excitation n. 20: 36.386596 eV f = 0.0002 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = 0.706472
1B -> 11B = 0.706472
Thomas-Reiche-Kuhn sum rule = 2.163630
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 19.539 seconds