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sfBSE/output/H2/CIS/h2_cis_quack_48.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.444569 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 5.3857194576
------------------
Nuclear repulsion energy = 0.1856762143
------------------
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 = 1.791 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8269074931 | -0.4110251921 | 1.000000 |
| 2 | -0.8768640922 | -0.4088503539 | 0.067895 |
| 3 | -0.9414674020 | -0.4873704520 | 0.075506 |
| 4 | -0.9860592683 | -0.5638649163 | 0.041965 |
| 5 | -0.9977046821 | -0.5995732150 | 0.016734 |
| 6 | -0.9997474436 | -0.6139665692 | 0.006334 |
| 7 | -1.0000746619 | -0.6198499360 | 0.002503 |
| 8 | -1.0001267147 | -0.6222850576 | 0.001058 |
| 9 | -1.0001350777 | -0.6232947221 | 0.000442 |
| 10 | -1.0001364355 | -0.6237124136 | 0.000184 |
| 11 | -1.0001366576 | -0.6238846943 | 0.000076 |
| 12 | -1.0001366941 | -0.6239555616 | 0.000031 |
| 13 | -1.0001367002 | -0.6239846485 | 0.000013 |
| 14 | -1.0001367012 | -0.6239965664 | 0.000005 |
| 15 | -1.0001367013 | -0.6240014430 | 0.000002 |
| 16 | -1.0001367014 | -0.6240034364 | 0.000001 |
| 17 | -1.0001367014 | -0.6240042506 | 0.000000 |
| 18 | -1.0001367014 | -0.6240045829 | 0.000000 |
| 19 | -1.0001367014 | -0.6240047185 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3718619965 au
One-electron a energy: -0.6859309983 au
One-electron b energy: -0.6859309983 au
Kinetic energy: 0.9977503177 au
Kinetic a energy: 0.4988751589 au
Kinetic b energy: 0.4988751589 au
Potential energy: -2.3696123142 au
Potential a energy: -1.1848061571 au
Potential b energy: -1.1848061571 au
-------------------------------------------------
Two-electron energy: 0.1860490809 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1860490809 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8100537994 au
Hartree aa energy: 0.3120023592 au
Hartree ab energy: 0.1860490809 au
Hartree bb energy: 0.3120023592 au
Exchange energy: -0.6240047185 au
Exchange a energy: -0.3120023592 au
Exchange b energy: -0.3120023592 au
-------------------------------------------------
Electronic energy: -1.1858129156 au
Nuclear repulsion: 0.1856762143 au
UHF energy: -1.0001367014 au
-------------------------------------------------
UHF HOMO a energy: -13.602480 eV
UHF LUMO a energy: 1.331096 eV
UHF HOMOa-LUMOa gap: 14.933576 eV
-------------------------------------------------
UHF HOMO b energy: -13.602480 eV
UHF LUMO b energy: 1.331096 eV
UHF HOMOb-LUMOb gap : 14.933576 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.228817
<S**2> (exact) : 0.000000
<S**2> : 0.991906
-------------------------------------------------
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 -0.01689510 0.73093831 -0.06188508 0.01687669 0.16681617
2 0.00173078 0.02036815 0.00577645 -0.37683173 0.05820021
3 0.00654785 -0.77565905 0.02838535 3.11169121 -0.37708995
4 0.00154778 0.87910918 -0.29483878 -1.94646913 0.19326526
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00002147 -0.00297938 -0.03219675 0.05886795 -0.43672597
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00057891 0.01076458 0.12431815 -0.21400751 1.59426841
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00104198 -0.00497487 -0.06144343 0.10866021 -0.85814440
14 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00013710 0.00878016 -0.00154452 -0.02612459 0.00059836
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00003833 0.00883204 0.00373664 -0.02655366 0.00747150
20 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00006398 0.07846881 0.01220948 -0.33880316 0.05920762
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00079076 0.07819594 -0.01001704 -0.33651034 0.02604083
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00011638 -0.00194420 -0.02025839 0.03842178 -0.28327573
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 0.00011638 -0.00194420 -0.02025839 0.03842178 -0.28327573
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00009601 -0.00437086 -0.04797949 0.08603173 -0.63672210
36 -1.00962339 -0.09406164 0.09218916 -0.01956312 0.13331976
37 0.00501054 0.00602503 0.25220034 -0.00071252 0.04853735
38 0.00714991 -0.08690575 -2.68159059 -0.03410309 -0.23949540
39 0.00238607 -0.01359693 2.10511760 0.27571927 0.01365427
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00036566 -0.00486001 0.05344934 -0.02836999 0.52463594
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00132481 0.01262717 -0.19213385 0.11266382 -1.89675679
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00061716 -0.01755018 0.10525728 -0.04569781 1.10701422
49 -0.00071566 0.00055554 0.02422551 0.00156678 0.00011872
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00071566 0.00055554 0.02422551 0.00156678 0.00011872
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00069498 0.00176523 0.02473030 -0.00453146 0.00538145
55 -0.00081552 0.01166735 0.28453248 -0.01439092 0.04386957
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00081552 0.01166735 0.28453248 -0.01439092 0.04386957
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00091054 0.00764434 0.28163491 0.01194831 0.01772624
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00023649 -0.00306979 0.03474569 -0.01762255 0.33954415
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 0.00023649 -0.00306979 0.03474569 -0.01762255 0.33954415
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00054079 -0.00635856 0.07787351 -0.04267056 0.76198965
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.07064628
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10318346
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71202066
4 0.00000000 0.00000000 0.00000000 0.00000000 0.61686367
5 0.12361664 0.24378673 -0.05289492 0.74354782 0.00000000
6 -0.24378673 0.12361664 0.74354782 0.05289492 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.60246776
8 -0.45047296 -0.88838631 0.19264141 -2.70797444 0.00000000
9 0.88838631 -0.45047296 -2.70797444 -0.19264141 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.19145348
11 0.22380520 0.44137051 -0.10416217 1.46421525 0.00000000
12 -0.44137051 0.22380520 1.46421525 0.10416217 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.31204001
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00090397 -0.00178273 -0.00005124 0.00072035 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00077440
18 0.00178273 -0.00090397 0.00072035 0.00005124 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01001475
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00397755 0.00784419 0.00022911 -0.00322064 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08657054
24 -0.00784419 0.00397755 -0.00322064 -0.00022911 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04076309
26 0.18088024 0.35671737 -0.07712281 1.08412095 0.00000000
27 -0.15952886 0.08089210 0.48483363 0.03449037 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.39167967
29 0.08089210 0.15952886 -0.03449037 0.48483363 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08126797 0.16027011 -0.03447010 0.48454876 0.00000000
32 -0.35671737 0.18088024 1.08412095 0.07712281 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.39167967
34 -0.16027011 0.08126797 0.48454876 0.03447010 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.87268192
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11813760
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11534061
38 0.00000000 0.00000000 0.00000000 0.00000000 0.77311976
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.62185042
40 0.31577773 0.62275128 0.01492677 -0.20982664 0.00000000
41 -0.62275128 0.31577773 -0.20982664 -0.01492677 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.42885504
43 -1.14017610 -2.24856302 -0.05371493 0.75507467 0.00000000
44 2.24856302 -1.14017610 0.75507467 0.05371493 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.53888569
46 0.64083638 1.26380564 0.03403656 -0.47845444 0.00000000
47 -1.26380564 0.64083638 -0.47845444 -0.03403656 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.03010702
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00031694 0.00062505 -0.00016219 0.00227987 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039352
53 -0.00062505 0.00031694 0.00227987 0.00016219 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01248145
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00143124 -0.00282258 0.00074390 -0.01045699 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10248649
59 0.00282258 -0.00143124 -0.01045699 -0.00074390 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04056853
61 0.45972593 0.90663428 0.02161191 -0.30380024 0.00000000
62 -0.40545918 0.20559569 -0.13586360 -0.00966514 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.27814487
64 0.20559569 0.40545918 0.00966514 -0.13586360 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.20573204 0.40572809 0.00959873 -0.13493010 0.00000000
67 -0.90663428 0.45972593 -0.30380024 -0.02161191 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.27814487
69 -0.40572809 0.20573204 -0.13493010 -0.00959873 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.61754463
11 12 13 14 15
1 -1.03542338 -2.81220947 0.00000000 0.00000000 -0.21148870
2 -0.39821610 -1.22887089 0.00000000 0.00000000 -0.08166610
3 2.22443761 6.34931354 0.00000000 0.00000000 0.42265491
4 -0.05962571 -0.65884462 0.00000000 0.00000000 0.06276406
5 0.00000000 0.00000000 -0.38996944 0.65108162 0.00000000
6 0.00000000 0.00000000 0.65108162 0.38996944 0.00000000
7 0.01786205 0.00517643 0.00000000 0.00000000 -0.93804580
8 0.00000000 0.00000000 1.46935563 -2.45319334 0.00000000
9 0.00000000 0.00000000 -2.45319334 -1.46935563 0.00000000
10 -0.07680796 -0.01691128 0.00000000 0.00000000 3.56171443
11 0.00000000 0.00000000 -0.25078398 0.41870163 0.00000000
12 0.00000000 0.00000000 0.41870163 0.25078398 0.00000000
13 -0.00750387 -0.04742653 0.00000000 0.00000000 -0.53396307
14 -0.01783918 -0.06003374 0.00000000 0.00000000 -0.02673077
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00705183 -0.01177353 0.00000000
17 -0.01783918 -0.06003374 0.00000000 0.00000000 -0.02673077
18 0.00000000 0.00000000 -0.01177353 -0.00705183 0.00000000
19 -0.03323580 -0.05657634 0.00000000 0.00000000 0.03785289
20 -0.36737508 -0.93887780 0.00000000 0.00000000 0.07514691
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.04404554 0.07353715 0.00000000
23 -0.36737508 -0.93887780 0.00000000 0.00000000 0.07514691
24 0.00000000 0.00000000 0.07353715 0.04404554 0.00000000
25 -0.28981084 -0.95631706 0.00000000 0.00000000 -0.33969627
26 0.00000000 0.00000000 -0.57695375 0.96326517 0.00000000
27 0.00000000 0.00000000 0.43078528 0.25802156 0.00000000
28 0.00943500 0.00513655 0.00000000 0.00000000 -0.61650185
29 0.00000000 0.00000000 -0.25802156 0.43078528 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.25903263 0.43247333 0.00000000
32 0.00000000 0.00000000 0.96326517 0.57695375 0.00000000
33 0.00943500 0.00513655 0.00000000 0.00000000 -0.61650185
34 0.00000000 0.00000000 0.43247333 0.25903263 0.00000000
35 0.02808755 0.00926116 0.00000000 0.00000000 -1.38796783
36 -2.73933551 0.96170759 0.00000000 0.00000000 -0.11603442
37 -1.22626989 0.48426282 0.00000000 0.00000000 -0.11959910
38 6.40401493 -2.33907846 0.00000000 0.00000000 0.39767916
39 -0.67558196 0.40269033 0.00000000 0.00000000 -0.08884599
40 0.00000000 0.00000000 -1.07915706 1.80172919 0.00000000
41 0.00000000 0.00000000 1.80172919 1.07915706 0.00000000
42 -0.02068788 -0.03270546 0.00000000 0.00000000 1.76765935
43 0.00000000 0.00000000 4.09638024 -6.83919708 0.00000000
44 0.00000000 0.00000000 -6.83919708 -4.09638024 0.00000000
45 0.08352269 0.13335977 0.00000000 0.00000000 -6.72733524
46 0.00000000 0.00000000 -0.77506762 1.29403031 0.00000000
47 0.00000000 0.00000000 1.29403031 0.77506762 0.00000000
48 0.02745195 -0.04916414 0.00000000 0.00000000 1.25876092
49 -0.05544764 0.02389158 0.00000000 0.00000000 -0.01000333
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00276887 0.00462283 0.00000000
52 -0.05544764 0.02389158 0.00000000 0.00000000 -0.01000333
53 0.00000000 0.00000000 0.00462283 0.00276887 0.00000000
54 -0.06238346 0.00795083 0.00000000 0.00000000 0.01778495
55 -0.93028575 0.29568506 0.00000000 0.00000000 0.01889330
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.01797047 -0.03000298 0.00000000
58 -0.93028575 0.29568506 0.00000000 0.00000000 0.01889330
59 0.00000000 0.00000000 -0.03000298 -0.01797047 0.00000000
60 -0.89407324 0.38022281 0.00000000 0.00000000 -0.16554024
61 0.00000000 0.00000000 -1.59522086 2.66333427 0.00000000
62 0.00000000 0.00000000 1.19107929 0.71340446 0.00000000
63 -0.01342277 -0.01850042 0.00000000 0.00000000 1.16593103
64 0.00000000 0.00000000 -0.71340446 1.19107929 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.71375062 1.19165724 0.00000000
67 0.00000000 0.00000000 2.66333427 1.59522086 0.00000000
68 -0.01342277 -0.01850042 0.00000000 0.00000000 1.16593103
69 0.00000000 0.00000000 1.19165724 0.71375062 0.00000000
70 -0.03268916 -0.04862222 0.00000000 0.00000000 2.61093961
16 17 18 19 20
1 0.00000000 0.00000000 0.11142736 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.14981961 0.00000000 0.00000000
3 0.00000000 0.00000000 0.11652244 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.22976187 0.00000000 0.00000000
5 0.32504019 -2.10319253 0.00000000 0.00000000 0.00000000
6 -2.10319253 -0.32504019 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.71381700 0.00000000 0.00000000
8 -1.22824189 7.94741460 0.00000000 0.00000000 0.00000000
9 7.94741460 1.22824189 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.45845736 0.00000000 0.00000000
11 0.22906853 -1.48220200 0.00000000 0.00000000 0.00000000
12 -1.48220200 -0.22906853 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.28009778 0.00000000 0.00000000
14 0.00000000 0.00000000 0.02917273 0.00150697 0.00000252
15 0.00000000 0.00000000 0.00000000 -0.00000291 0.00174010
16 0.00104415 -0.00675623 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02917273 -0.00150697 -0.00000252
18 -0.00675623 -0.00104415 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.03226514 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.12317375 -0.01052381 -0.00001758
21 0.00000000 0.00000000 0.00000000 0.00002029 -0.01215185
22 -0.00677781 0.04385621 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.12317375 0.01052381 0.00001758
24 0.04385621 0.00677781 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.28833404 0.00000000 0.00000000
26 0.47978751 -3.10449455 0.00000000 0.00000000 0.00000000
27 -1.38837217 -0.21456750 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.13362504 -0.00001721 -0.00000003
29 0.21456750 -1.38837217 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000003 -0.00001987
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69 0.54420139 0.04204821 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -0.68676397 -0.02888599 0.01133914
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00962339 -0.09406164 -0.09218916 0.01956312 -0.13331976
2 0.00501054 0.00602503 -0.25220034 0.00071252 -0.04853735
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16 17 18 19 20
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56 57 58 59 60
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65 0.00002338 -0.00000012 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.18106617
61 62 63 64 65
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2 -3.20646275 0.00000000 0.00000000 -0.87856040 0.14319243
3 -9.37069435 0.00000000 0.00000000 -2.89918067 0.60805420
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9 0.00000000 -8.83157324 -0.01018368 0.00000000 0.00000000
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31 0.00000000 0.00255382 -2.21474871 0.00000000 0.00000000
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33 0.03775325 0.00000000 0.00000000 -0.56348639 -2.28384716
34 0.00000000 2.21474871 0.00255382 0.00000000 0.00000000
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37 -1.10138512 0.00000000 0.00000000 3.06250515 -0.64744969
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39 -1.26643757 0.00000000 0.00000000 3.62195931 -0.75505501
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51 0.00000000 -0.00001588 0.01377419 0.00000000 0.00000000
52 -0.14673589 0.00000000 0.00000000 0.56917809 -0.11776045
53 0.00000000 -0.01377419 -0.00001588 0.00000000 0.00000000
54 -0.20754561 0.00000000 0.00000000 0.52386069 -0.20868963
55 0.25653855 0.00000000 0.00000000 -0.91859104 0.17422128
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00001326 -0.01150003 0.00000000 0.00000000
58 0.25653855 0.00000000 0.00000000 -0.91859104 0.17422128
59 0.00000000 0.01150003 0.00001326 0.00000000 0.00000000
60 0.30533062 0.00000000 0.00000000 -0.88041242 0.25574786
61 0.00000000 0.00125761 -1.09063875 0.00000000 -0.00000000
62 0.00000000 0.48774848 0.00056242 0.00000000 0.00000000
63 -0.11505190 0.00000000 0.00000000 -0.08402390 0.18320731
64 0.00000000 0.00056242 -0.48774848 0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00055835 -0.48421595 0.00000000 -0.00000000
67 0.00000000 1.09063875 0.00125761 0.00000000 -0.00000000
68 -0.11505190 0.00000000 0.00000000 -0.08402390 0.18320731
69 0.00000000 0.48421595 0.00055835 0.00000000 0.00000000
70 -0.27935739 0.00000000 0.00000000 -0.20313837 0.38246422
66 67 68 69 70
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2 0.00000000 0.00000000 -0.08919555 -26.74907162 -25.81433207
3 0.00000000 0.00000000 -0.46094104 -32.31780523 -31.71487533
4 0.00000000 0.00000000 -0.08676865 -15.55144623 -14.90470182
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7 0.00000000 0.00000000 0.25853424 0.02195913 0.00254391
8 -0.48887763 -2.14079859 0.00000000 0.00000000 0.00000000
9 2.14079859 -0.48887763 0.00000000 0.00000000 0.00000000
10 0.00000000 -0.00000000 -1.32412383 -0.07143509 -0.02124105
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16 -0.00298676 -0.01307903 0.00000000 0.00000000 0.00000000
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24 -0.01113222 0.00254218 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.09998885 3.32952524 3.24342831
26 0.26995941 1.18215414 0.00000000 0.00000000 0.00000000
27 -0.52867541 0.12072952 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.12151722 0.53212477 0.00000000 0.00000000 0.00000000
32 -1.18215414 0.26995941 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.29401091 0.00325838 0.01569850
34 -0.53212477 0.12151722 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 0.68676397 0.02888599 0.01133914
36 0.00000000 -0.00000000 -0.54955679 52.77936159 -55.70104989
37 0.00000000 0.00000000 0.09654108 -25.64980361 26.90729101
38 0.00000000 0.00000000 0.44835358 -30.96766592 33.03505905
39 0.00000000 0.00000000 0.06517189 -14.91713972 15.54076018
40 -0.29730730 -1.30191075 0.00000000 0.00000000 0.00000000
41 1.30191075 -0.29730730 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.49565717 -0.02186886 0.00348678
43 1.96851582 8.62014466 0.00000000 0.00000000 0.00000000
44 -8.62014466 1.96851582 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -9.47833247 0.07058103 -0.02435244
46 -0.14678628 -0.64277816 0.00000000 0.00000000 0.00000000
47 0.64277816 -0.14678628 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.77277793 -0.02702176 0.00144815
49 0.00000000 0.00000000 0.01101380 3.43896669 -3.58687902
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00087491 -0.00383124 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.01101380 3.43896669 -3.58687902
53 0.00383124 -0.00087491 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.05198118 3.40693829 -3.61743382
55 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00073434 0.00321569 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.03295286 3.14165236 -3.42513577
59 -0.00321569 0.00073434 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.06910028 3.19116963 -3.37916714
61 -1.10296686 -4.82989967 0.00000000 0.00000000 0.00000000
62 2.15999680 -0.49326178 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867
64 -0.49326178 -2.15999680 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.49348051 -2.16095462 0.00000000 0.00000000 0.00000000
67 4.82989967 -1.10296686 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.34667629 -0.00261228 0.01585867
69 2.16095462 -0.49348051 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 5.25586255 -0.02842479 0.01261039
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49988191
2 0.04891688
3 0.25373552
4 0.35898946
5 0.42514653
6 0.47011368
7 0.47011368
8 0.55322306
9 0.55322306
10 0.69261567
11 1.11022153
12 1.23169673
13 1.81484198
14 1.81484198
15 1.82519237
16 1.90264907
17 1.90264907
18 1.91462570
19 2.06803241
20 2.06803241
21 2.07113210
22 2.07113210
23 2.09362979
24 2.11272972
25 2.11272972
26 2.11734954
27 2.11734954
28 2.28436543
29 3.05487159
30 3.15295219
31 4.42371699
32 4.42371699
33 4.49063383
34 4.49063383
35 4.49697795
36 4.56918338
37 6.05479501
38 6.05479501
39 6.05479566
40 6.05479566
41 6.05498017
42 6.05498017
43 6.05961223
44 6.08642821
45 6.08642821
46 6.08643570
47 6.08643570
48 6.08659368
49 6.08659368
50 6.09133601
51 8.12054259
52 8.12054259
53 8.12062731
54 8.12062731
55 8.12328998
56 8.16460114
57 8.16460114
58 8.16570372
59 8.16570372
60 8.20580249
61 9.63819356
62 9.69876086
63 9.69876086
64 9.71192580
65 9.74172345
66 9.74659781
67 9.74659781
68 9.78357943
69 22.33914230
70 22.62482055
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49988191
2 0.04891688
3 0.25373552
4 0.35898946
5 0.42514653
6 0.47011368
7 0.47011368
8 0.55322306
9 0.55322306
10 0.69261567
11 1.11022153
12 1.23169673
13 1.81484198
14 1.81484198
15 1.82519237
16 1.90264907
17 1.90264907
18 1.91462570
19 2.06803241
20 2.06803241
21 2.07113210
22 2.07113210
23 2.09362979
24 2.11272972
25 2.11272972
26 2.11734954
27 2.11734954
28 2.28436543
29 3.05487159
30 3.15295219
31 4.42371699
32 4.42371699
33 4.49063383
34 4.49063383
35 4.49697795
36 4.56918338
37 6.05479501
38 6.05479501
39 6.05479566
40 6.05479566
41 6.05498017
42 6.05498017
43 6.05961223
44 6.08642821
45 6.08642821
46 6.08643570
47 6.08643570
48 6.08659368
49 6.08659368
50 6.09133601
51 8.12054259
52 8.12054259
53 8.12062731
54 8.12062731
55 8.12328998
56 8.16460114
57 8.16460114
58 8.16570372
59 8.16570372
60 8.20580249
61 9.63819356
62 9.69876086
63 9.69876086
64 9.71192580
65 9.74172345
66 9.74659781
67 9.74659781
68 9.78357943
69 22.33914230
70 22.62482055
Total CPU time for UHF = 1.997 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.364 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.359227 | 9.775058 |
| 2 | 0.361313 | 9.831833 |
| 3 | 0.474365 | 12.908134 |
| 4 | 0.479695 | 13.053163 |
| 5 | 0.588946 | 16.026045 |
| 6 | 0.591382 | 16.092319 |
| 7 | 0.591382 | 16.092319 |
| 8 | 0.603792 | 16.430021 |
| 9 | 0.603792 | 16.430021 |
| 10 | 0.607787 | 16.538720 |
| 11 | 0.694028 | 18.885455 |
| 12 | 0.694462 | 18.897282 |
| 13 | 0.867670 | 23.610495 |
| 14 | 0.867670 | 23.610495 |
| 15 | 0.868626 | 23.636508 |
| 16 | 0.868626 | 23.636508 |
| 17 | 0.940981 | 25.605390 |
| 18 | 0.945084 | 25.717059 |
| 19 | 1.219312 | 33.179171 |
| 20 | 1.220507 | 33.211685 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.673243 0.453256 0.109178
3 0.000000 0.000000 0.460779 0.212318 0.067144
4 -0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 -1.078918 1.164064 0.457047
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
7 0.000000 0.000000 0.000000 0.000000 0.000000
8 -0.257917 1.313311 0.000000 1.791308 0.721052
9 1.313311 0.257917 0.000000 1.791308 0.721052
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 -0.000000 0.000000 0.067633 0.004574 0.002116
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 0.005439 -0.016239 0.000000 0.000293 0.000170
14 -0.016239 -0.005439 0.000000 0.000293 0.000170
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 -0.237343 0.056332 0.035492
19 0.000000 -0.000000 -0.000300 0.000000 0.000000
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.775058 eV f = 0.0000 <S**2> = 0.2339
-------------------------------------------------------------
1A -> 2A = 0.692161
1A -> 3A = 0.102017
1B -> 2B = 0.692161
1B -> 3B = -0.102017
-------------------------------------------------------------
Excitation n. 2: 9.831833 eV f = 0.1092 <S**2> = 0.2550
-------------------------------------------------------------
1A -> 2A = 0.693553
1A -> 5A = -0.122176
1B -> 2B = -0.693553
1B -> 5B = -0.122176
-------------------------------------------------------------
Excitation n. 3: 12.908134 eV f = 0.0671 <S**2> = 0.9873
-------------------------------------------------------------
1A -> 3A = -0.694662
1A -> 5A = -0.107906
1B -> 3B = -0.694662
1B -> 5B = -0.107906
-------------------------------------------------------------
Excitation n. 4: 13.053163 eV f = 0.0000 <S**2> = 0.9874
-------------------------------------------------------------
1A -> 3A = -0.694168
1B -> 3B = 0.694168
-------------------------------------------------------------
Excitation n. 5: 16.026045 eV f = 0.4570 <S**2> = 0.9608
-------------------------------------------------------------
1A -> 2A = 0.119321
1A -> 4A = 0.183099
1A -> 5A = 0.638619
1A -> 10A = 0.183935
1B -> 2B = -0.119321
1B -> 4B = 0.183099
1B -> 5B = 0.638619
1B -> 10B = -0.183935
-------------------------------------------------------------
Excitation n. 6: 16.092319 eV f = 0.0000 <S**2> = 1.0178
-------------------------------------------------------------
1A -> 6A = 0.380218
1A -> 7A = 0.573438
1A -> 9A = -0.156298
1B -> 6B = -0.615792
1B -> 7B = 0.306916
1B -> 9B = -0.125660
-------------------------------------------------------------
Excitation n. 7: 16.092319 eV f = 0.0000 <S**2> = 1.0178
-------------------------------------------------------------
1A -> 6A = -0.573438
1A -> 7A = 0.380218
1A -> 8A = -0.156298
1B -> 6B = 0.306916
1B -> 7B = 0.615792
1B -> 8B = 0.125660
-------------------------------------------------------------
Excitation n. 8: 16.430021 eV f = 0.7211 <S**2> = 0.9861
-------------------------------------------------------------
1A -> 6A = 0.658670
1A -> 7A = -0.186104
1A -> 8A = 0.172590
1B -> 6B = 0.477701
1B -> 7B = 0.490186
1B -> 8B = 0.163360
-------------------------------------------------------------
Excitation n. 9: 16.430021 eV f = 0.7211 <S**2> = 0.9861
-------------------------------------------------------------
1A -> 6A = -0.186104
1A -> 7A = -0.658670
1A -> 9A = 0.172590
1B -> 6B = -0.490186
1B -> 7B = 0.477701
1B -> 9B = -0.163360
-------------------------------------------------------------
Excitation n. 10: 16.538720 eV f = 0.0000 <S**2> = 0.8636
-------------------------------------------------------------
1A -> 4A = 0.207145
1A -> 5A = 0.639288
1A -> 10A = 0.187451
1B -> 4B = -0.207145
1B -> 5B = -0.639288
1B -> 10B = 0.187451
-------------------------------------------------------------
Excitation n. 11: 18.885455 eV f = 0.0021 <S**2> = 0.8816
-------------------------------------------------------------
1A -> 4A = 0.680881
1A -> 5A = -0.181081
1B -> 4B = 0.680881
1B -> 5B = -0.181081
-------------------------------------------------------------
Excitation n. 12: 18.897282 eV f = 0.0000 <S**2> = 0.8862
-------------------------------------------------------------
1A -> 4A = 0.673402
1A -> 5A = -0.207556
1B -> 4B = -0.673402
1B -> 5B = 0.207556
-------------------------------------------------------------
Excitation n. 13: 23.610495 eV f = 0.0002 <S**2> = 1.0137
-------------------------------------------------------------
1A -> 6A = 0.172733
1A -> 8A = -0.663405
1A -> 9A = 0.170909
1B -> 6B = 0.136952
1B -> 7B = 0.108291
1B -> 8B = -0.668444
1B -> 9B = 0.149995
-------------------------------------------------------------
Excitation n. 14: 23.610495 eV f = 0.0002 <S**2> = 1.0137
-------------------------------------------------------------
1A -> 7A = -0.172733
1A -> 8A = -0.170909
1A -> 9A = -0.663405
1B -> 6B = -0.108291
1B -> 7B = 0.136952
1B -> 8B = 0.149995
1B -> 9B = 0.668444
-------------------------------------------------------------
Excitation n. 15: 23.636508 eV f = 0.0000 <S**2> = 0.9825
-------------------------------------------------------------
1A -> 7A = 0.134949
1A -> 8A = -0.113595
1A -> 9A = 0.679277
1B -> 6B = -0.141343
1B -> 8B = 0.410507
1B -> 9B = 0.552996
-------------------------------------------------------------
Excitation n. 16: 23.636508 eV f = 0.0000 <S**2> = 0.9825
-------------------------------------------------------------
1A -> 6A = -0.134949
1A -> 8A = 0.679277
1A -> 9A = 0.113595
1B -> 7B = 0.141343
1B -> 8B = -0.552996
1B -> 9B = 0.410507
-------------------------------------------------------------
Excitation n. 17: 25.605390 eV f = 0.0000 <S**2> = 1.0555
-------------------------------------------------------------
1A -> 5A = -0.180485
1A -> 10A = 0.678283
1B -> 5B = 0.180485
1B -> 10B = 0.678283
-------------------------------------------------------------
Excitation n. 18: 25.717059 eV f = 0.0355 <S**2> = 0.9300
-------------------------------------------------------------
1A -> 5A = -0.179080
1A -> 10A = 0.679133
1B -> 5B = -0.179080
1B -> 10B = -0.679133
-------------------------------------------------------------
Excitation n. 19: 33.179171 eV f = 0.0000 <S**2> = 1.0194
-------------------------------------------------------------
1A -> 11A = -0.684390
1A -> 12A = 0.160447
1B -> 11B = 0.684390
1B -> 12B = -0.160447
-------------------------------------------------------------
Excitation n. 20: 33.211685 eV f = 0.0000 <S**2> = 0.9822
-------------------------------------------------------------
1A -> 11A = -0.682535
1A -> 12A = 0.168353
1B -> 11B = -0.682535
1B -> 12B = 0.168353
Thomas-Reiche-Kuhn sum rule = 2.113421
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 19.161 seconds
Reference in New Issue Copy Permalink