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sfBSE/output/H2/CIS/h2_cis_quack_23.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000137 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 4.037578 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.0235618007
------------------
Nuclear repulsion energy = 0.3307357567
------------------
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 = 1.187 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9561243335 | -0.5373424486 | 1.000000 |
| 2 | -0.9894578446 | -0.4879726993 | 0.021494 |
| 3 | -0.9932092844 | -0.4816373586 | 0.017843 |
| 4 | -0.9961783713 | -0.4869102333 | 0.019743 |
| 5 | -0.9997449413 | -0.4968850552 | 0.021266 |
| 6 | -1.0036873950 | -0.5096297993 | 0.021535 |
| 7 | -1.0075100871 | -0.5237941377 | 0.020302 |
| 8 | -1.0107231745 | -0.5379027549 | 0.017787 |
| 9 | -1.0130713991 | -0.5506492009 | 0.014565 |
| 10 | -1.0145862631 | -0.5612528805 | 0.011270 |
| 11 | -1.0154680530 | -0.5695190239 | 0.008343 |
| 12 | -1.0159421066 | -0.5756591355 | 0.005977 |
| 13 | -1.0161824371 | -0.5800654988 | 0.004184 |
| 14 | -1.0162992801 | -0.5831527538 | 0.002883 |
| 15 | -1.0163544505 | -0.5852805787 | 0.001966 |
| 16 | -1.0163799829 | -0.5867309006 | 0.001330 |
| 17 | -1.0163916389 | -0.5877120449 | 0.000895 |
| 18 | -1.0163969111 | -0.5883724517 | 0.000601 |
| 19 | -1.0163992811 | -0.5888154711 | 0.000402 |
| 20 | -1.0164003421 | -0.5891119900 | 0.000269 |
| 21 | -1.0164008158 | -0.5893101547 | 0.000179 |
| 22 | -1.0164010268 | -0.5894424555 | 0.000120 |
| 23 | -1.0164011207 | -0.5895307242 | 0.000080 |
| 24 | -1.0164011625 | -0.5895895890 | 0.000053 |
| 25 | -1.0164011811 | -0.5896288333 | 0.000035 |
| 26 | -1.0164011893 | -0.5896549915 | 0.000024 |
| 27 | -1.0164011930 | -0.5896724250 | 0.000016 |
| 28 | -1.0164011946 | -0.5896840427 | 0.000010 |
| 29 | -1.0164011953 | -0.5896917844 | 0.000007 |
| 30 | -1.0164011956 | -0.5896969429 | 0.000005 |
| 31 | -1.0164011958 | -0.5897003802 | 0.000003 |
| 32 | -1.0164011959 | -0.5897026704 | 0.000002 |
| 33 | -1.0164011959 | -0.5897041964 | 0.000001 |
| 34 | -1.0164011959 | -0.5897052132 | 0.000001 |
| 35 | -1.0164011959 | -0.5897058907 | 0.000001 |
| 36 | -1.0164011959 | -0.5897063421 | 0.000000 |
| 37 | -1.0164011959 | -0.5897066428 | 0.000000 |
| 38 | -1.0164011959 | -0.5897068432 | 0.000000 |
| 39 | -1.0164011959 | -0.5897069767 | 0.000000 |
| 40 | -1.0164011959 | -0.5897070657 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7037908062 au
One-electron a energy: -0.8518954031 au
One-electron b energy: -0.8518954031 au
Kinetic energy: 0.9273806296 au
Kinetic a energy: 0.4636903148 au
Kinetic b energy: 0.4636903148 au
Potential energy: -2.6311714357 au
Potential a energy: -1.3155857179 au
Potential b energy: -1.3155857179 au
-------------------------------------------------
Two-electron energy: 0.3566538536 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.3566538536 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9463609193 au
Hartree aa energy: 0.2948535328 au
Hartree ab energy: 0.3566538536 au
Hartree bb energy: 0.2948535328 au
Exchange energy: -0.5897070657 au
Exchange a energy: -0.2948535328 au
Exchange b energy: -0.2948535328 au
-------------------------------------------------
Electronic energy: -1.3471369526 au
Nuclear repulsion: 0.3307357567 au
UHF energy: -1.0164011959 au
-------------------------------------------------
UHF HOMO a energy: -13.476208 eV
UHF LUMO a energy: 1.796301 eV
UHF HOMOa-LUMOa gap: 15.272509 eV
-------------------------------------------------
UHF HOMO b energy: -13.476208 eV
UHF LUMO b energy: 1.796301 eV
UHF HOMOb-LUMOb gap : 15.272509 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.934424
<S**2> (exact) : 0.000000
<S**2> : 0.685499
-------------------------------------------------
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 -0.96046086 -0.30069247 0.09530464 0.13343987 0.00000000
2 0.00887449 -0.01575181 0.24438438 -0.09988623 0.00000000
3 0.01070949 0.11337191 -2.44777931 0.95263450 0.00000000
4 -0.00032412 -0.57065601 2.07558472 -1.42034598 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.21099292
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49623894
7 -0.00140618 -0.01299145 -0.02077659 -0.15422071 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.75973976
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78684885
10 0.00316110 0.06337443 0.07304454 0.55517169 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.42284967
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.99450955
13 -0.00895413 0.01838774 -0.04893115 -0.29221015 0.00000000
14 -0.00078100 -0.00099425 0.02197416 -0.00571598 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064145
17 -0.00078100 -0.00099425 0.02197416 -0.00571598 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00150865
19 -0.00077113 -0.00159804 0.02176600 -0.00892437 0.00000000
20 -0.00043925 -0.01561407 0.25686885 -0.09495881 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00418742
23 -0.00043925 -0.01561407 0.25686885 -0.09495881 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00984848
25 -0.00241822 -0.00659922 0.26298182 -0.07324201 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.30735204
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32327645
28 -0.00068012 -0.00989382 -0.00993140 -0.09935016 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.13745201
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.13667055
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72286812
33 -0.00068012 -0.00989382 -0.00993140 -0.09935016 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32143852
35 -0.00207429 -0.02108488 -0.03142311 -0.22182392 0.00000000
36 -0.20728437 0.73424731 0.07549940 -0.09501171 0.00000000
37 0.01614929 0.02816962 0.09526612 0.34718168 0.00000000
38 0.04666541 -0.74996437 -0.86409318 -2.75874791 0.00000000
39 0.03183815 1.11647617 0.05941549 2.35255285 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.16535511
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.38890237
42 0.00261537 -0.02286720 0.09787970 -0.05122688 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.59947027
44 0.00000000 0.00000000 0.00000000 0.00000000 1.40990747
45 -0.00118167 0.08788738 -0.36048227 0.18493313 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.30532616
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.71810340
48 0.01459392 -0.03217326 0.15706680 -0.09010600 0.00000000
49 -0.00058640 0.00803442 0.00922383 0.02165429 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062792
52 -0.00058640 0.00803442 0.00922383 0.02165429 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00147682
54 -0.00089830 0.00832893 0.00685370 0.02330190 0.00000000
55 -0.00053576 0.07624135 0.09338799 0.29421074 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00448088
58 -0.00053576 0.07624135 0.09338799 0.29421074 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01053869
60 -0.00377024 0.07382550 0.11397301 0.28760178 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.24189970
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.25443291
63 0.00074204 -0.01602425 0.06177068 -0.03635650 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.10818083
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.10708623
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.56892929
68 0.00074204 -0.01602425 0.06177068 -0.03635650 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.25185850
70 0.00276286 -0.03410357 0.14320519 -0.07133685 0.00000000
6 7 8 9 10
1 0.00000000 -0.08860968 0.00000000 0.00000000 0.60492757
2 0.00000000 -0.08235561 0.00000000 0.00000000 -0.02408180
3 0.00000000 0.81032275 0.00000000 0.00000000 -0.03849363
4 0.00000000 -0.33894810 0.00000000 0.00000000 0.99305957
5 -0.49623894 0.00000000 0.36683060 -0.34474840 0.00000000
6 -0.21099292 0.00000000 0.34474840 0.36683060 0.00000000
7 0.00000000 -0.51671429 0.00000000 0.00000000 0.71085738
8 1.78684885 0.00000000 -1.33145503 1.25130507 0.00000000
9 0.75973976 0.00000000 -1.25130507 -1.33145503 0.00000000
10 0.00000000 1.87689450 0.00000000 0.00000000 -2.61049524
11 -0.99450955 0.00000000 0.83031811 -0.78033523 0.00000000
12 -0.42284967 0.00000000 0.78033523 0.83031811 0.00000000
13 0.00000000 -1.08481737 0.00000000 0.00000000 2.24903618
14 0.00000000 -0.00366686 0.00000000 0.00000000 0.01489350
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00150865 0.00000000 0.00053217 -0.00050014 0.00000000
17 0.00000000 -0.00366686 0.00000000 0.00000000 0.01489350
18 -0.00064145 0.00000000 0.00050014 0.00053217 0.00000000
19 0.00000000 -0.00580026 0.00000000 0.00000000 0.00459488
20 0.00000000 -0.08394596 0.00000000 0.00000000 0.03962133
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00984848 0.00000000 -0.00219584 0.00206366 0.00000000
23 0.00000000 -0.08394596 0.00000000 0.00000000 0.03962133
24 0.00418742 0.00000000 -0.00206366 -0.00219584 0.00000000
25 0.00000000 -0.05697072 0.00000000 0.00000000 0.11612397
26 -0.72286812 0.00000000 0.53003084 -0.49812443 0.00000000
27 -0.13745201 0.00000000 0.22276802 0.23703700 0.00000000
28 0.00000000 -0.32930062 0.00000000 0.00000000 0.45462277
29 -0.32327645 0.00000000 0.23703700 -0.22276802 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.32143852 0.00000000 0.24010943 -0.22565550 0.00000000
32 -0.30735204 0.00000000 0.49812443 0.53003084 0.00000000
33 0.00000000 -0.32930062 0.00000000 0.00000000 0.45462277
34 -0.13667055 0.00000000 0.22565550 0.24010943 0.00000000
35 0.00000000 -0.75955714 0.00000000 0.00000000 1.01056617
36 0.00000000 -0.01188903 0.00000000 0.00000000 -0.38977376
37 0.00000000 -0.13446572 0.00000000 0.00000000 0.14178470
38 0.00000000 1.11030310 0.00000000 0.00000000 -0.49927187
39 0.00000000 -0.40474543 0.00000000 0.00000000 -0.93528084
40 -0.38890237 0.00000000 -0.48952185 0.46005397 0.00000000
41 -0.16535511 0.00000000 -0.46005397 -0.48952185 0.00000000
42 0.00000000 0.48320351 0.00000000 0.00000000 0.80751149
43 1.40990747 0.00000000 1.78672700 -1.67917091 0.00000000
44 0.59947027 0.00000000 1.67917091 1.78672700 0.00000000
45 0.00000000 -1.76724827 0.00000000 0.00000000 -2.97831220
46 -0.71810340 0.00000000 -1.03159817 0.96949877 0.00000000
47 -0.30532616 0.00000000 -0.96949877 -1.03159817 0.00000000
48 0.00000000 0.90856307 0.00000000 0.00000000 2.38675979
49 0.00000000 -0.00446971 0.00000000 0.00000000 -0.01013797
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00147682 0.00000000 0.00041041 -0.00038570 0.00000000
52 0.00000000 -0.00446971 0.00000000 0.00000000 -0.01013797
53 0.00062792 0.00000000 0.00038570 0.00041041 0.00000000
54 0.00000000 -0.00783533 0.00000000 0.00000000 -0.00000122
55 0.00000000 -0.11416788 0.00000000 0.00000000 0.03618679
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01053869 0.00000000 -0.00084684 0.00079586 0.00000000
58 0.00000000 -0.11416788 0.00000000 0.00000000 0.03618679
59 -0.00448088 0.00000000 -0.00079586 -0.00084684 0.00000000
60 0.00000000 -0.08092101 0.00000000 0.00000000 -0.03727577
61 -0.56892929 0.00000000 -0.71028953 0.66753204 0.00000000
62 -0.10818083 0.00000000 -0.29852940 -0.31765114 0.00000000
63 0.00000000 0.30881083 0.00000000 0.00000000 0.51648340
64 -0.25443291 0.00000000 -0.31765114 0.29852940 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.25185850 0.00000000 -0.32031744 0.30103520 0.00000000
67 -0.24189970 0.00000000 -0.66753204 -0.71028953 0.00000000
68 0.00000000 0.30881083 0.00000000 0.00000000 0.51648340
69 -0.10708623 0.00000000 -0.30103520 -0.32031744 0.00000000
70 0.00000000 0.71343117 0.00000000 0.00000000 1.15357424
11 12 13 14 15
1 -2.67214254 0.73067899 -0.17968005 0.00000000 0.00000000
2 -1.42111667 0.60740707 -0.05396433 0.00000000 0.00000000
3 6.90457620 -2.86226540 0.26738993 0.00000000 0.00000000
4 -0.62051523 0.43760537 -0.03254023 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.61181677 -0.02030494
6 0.00000000 0.00000000 0.00000000 0.02030494 -1.61181677
7 0.21321777 -0.05520115 -1.43758504 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.10264921 0.07687841
9 0.00000000 0.00000000 0.00000000 -0.07687841 6.10264921
10 -0.81803178 0.21398532 5.53103588 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.17187155 -0.01476271
12 0.00000000 0.00000000 0.00000000 0.01476271 -1.17187155
13 0.62616820 -0.77914187 -1.20523070 0.00000000 0.00000000
14 -0.05445783 0.00774448 0.01180580 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.04705473 -0.00059277
17 -0.05445783 0.00774448 0.01180580 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00059277 -0.04705473
19 -0.05716383 0.02409426 -0.00671227 0.00000000 0.00000000
20 -0.96848746 0.37460948 -0.06974895 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.35416689 0.00446163
23 -0.96848746 0.37460948 -0.06974895 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00446163 0.35416689
25 -0.99087420 0.21521157 0.17684766 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.38604284 -0.03005829
27 0.00000000 0.00000000 0.00000000 0.01344247 -1.06707080
28 0.12826329 -0.03056547 -0.93066287 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.06707080 -0.01344247
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.05381389 -0.01327547
32 0.00000000 0.00000000 0.00000000 0.03005829 -2.38604284
33 0.12826329 -0.03056547 -0.93066287 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.01327547 -1.05381389
35 0.30733481 -0.08029686 -2.15022585 0.00000000 0.00000000
36 -0.89943981 -2.74263841 -0.22622006 0.00000000 0.00000000
37 -0.23131826 -1.50507501 -0.09640434 0.00000000 0.00000000
38 1.20870184 7.29684884 0.42499667 0.00000000 0.00000000
39 0.01283715 -0.71099538 0.02731803 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.14453943 -0.01441839
41 0.00000000 0.00000000 0.00000000 0.01441839 -1.14453943
42 0.03087018 -0.20173714 1.31775986 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 4.30361757 0.05421502
44 0.00000000 0.00000000 0.00000000 -0.05421502 4.30361757
45 -0.10946515 0.78165363 -5.04689211 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.76242907 -0.00960474
47 0.00000000 0.00000000 0.00000000 0.00960474 -0.76242907
48 0.57576358 -0.85358704 1.00051797 0.00000000 0.00000000
49 -0.02409353 -0.05312094 0.01227095 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.04552280 0.00057348
52 -0.02409353 -0.05312094 0.01227095 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00057348 0.04552280
54 -0.01074969 -0.06344690 -0.00832183 0.00000000 0.00000000
55 -0.20765785 -1.04614493 -0.09410802 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.34109576 -0.00429697
58 -0.20765785 -1.04614493 -0.09410802 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00429697 -0.34109576
60 -0.35568375 -0.98572014 0.16344727 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.69817316 -0.02139282
62 0.00000000 0.00000000 0.00000000 0.00956716 -0.75944612
63 0.02048214 -0.11981853 0.85253097 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.75944612 -0.00956716
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.74226360 -0.00935070
67 0.00000000 0.00000000 0.00000000 0.02139282 -1.69817316
68 0.02048214 -0.11981853 0.85253097 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00935070 -0.74226360
70 0.04456185 -0.29314677 1.97501477 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 67 68 69 70
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 5.03249675 -2.12988108 0.31561732 0.24411772 0.74506591
36 1.75654657 5.45662145 -8.48837114 -54.41259767 56.22811759
37 -0.23761225 -1.13149274 1.93907885 26.33790341 -27.09963874
38 -1.26705193 -3.47035107 5.16596114 31.90224688 -33.60198587
39 -0.62367596 -1.53720349 2.13772933 15.40598442 -15.60018434
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.60763004 0.61568701 0.50725091 0.01056943 0.22550416
49 -0.16282483 -0.18563560 0.21096127 -3.52264371 3.61105334
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.16282483 -0.18563560 0.21096127 -3.52264371 3.61105334
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.15037504 -0.47198185 0.85635920 -3.45931386 3.57185214
55 0.09225746 0.28092107 -0.29312678 -3.28006604 3.42840042
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.09225746 0.28092107 -0.29312678 -3.28006604 3.42840042
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.53539567 0.42534089 -1.52289069 -3.22080654 3.79682998
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.73457814 1.95005721 -0.37403061 -0.10360072 0.45537548
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 1.73457814 1.95005721 -0.37403061 -0.10360072 0.45537548
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.45818724 4.22319571 0.16557239 -0.23338488 0.74823433
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.20728437 0.73424731 -0.07549940 -0.09501171 0.00000000
2 -0.01614929 0.02816962 -0.09526612 0.34718168 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.42205849
7 0.00261537 0.02286720 0.09787970 0.05122688 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008091
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00160272
19 0.00089830 0.00832893 -0.00685370 0.02330190 0.00000000
20 0.00053576 0.07624135 -0.09338799 0.29421074 0.00000000
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28 0.00074204 0.01602425 0.06177068 0.03635650 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.61743371
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63 -0.00068012 0.00989382 -0.00993140 0.09935016 0.00000000
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6 7 8 9 10
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2 0.00000000 0.13446572 0.00000000 0.00000000 0.14178470
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45 0.00000000 1.87689450 0.00000000 0.00000000 2.61049524
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11 12 13 14 15
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16 17 18 19 20
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36 -4.32271555 4.69366553 -7.27187313 -55.19986080 55.45205433
37 0.79063548 -1.05182813 1.68113047 26.71795366 -26.72460405
38 2.87960481 -2.89015982 4.38361510 32.37341814 -33.14746821
39 1.32503486 -1.24086590 1.80867721 15.62426593 -15.38039654
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -1.94628729 0.57677440 -0.61476305 -0.11158323 0.56706785
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 9.98298718 -3.69502877 0.80677249 0.41869574 -1.98709204
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.81312774 0.21355646 0.52504158 0.00730100 0.22567577
49 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.23345336 -0.10255908 0.16492215 -3.57338401 3.56101564
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.38084103 -0.42419226 0.77964954 -3.50958084 3.52271229
55 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.22090121 0.22575634 -0.22389939 -3.32839875 3.38190726
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.71664943 0.27602489 -1.44534878 -3.27422237 3.75111309
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102
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 -2.45765287 0.96752791 -0.30640047 -0.11004556 0.45394102
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -5.03249675 2.12988108 0.31561732 -0.24411772 0.74506591
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49524152
2 0.06601284
3 0.24366577
4 0.34938289
5 0.43309862
6 0.43309862
7 0.57815612
8 0.64246995
9 0.64246995
10 0.92429135
11 1.15741139
12 1.24133616
13 1.65085321
14 1.77062987
15 1.77062987
16 1.92285427
17 1.92285427
18 1.95279555
19 1.95279555
20 1.99179874
21 1.99179874
22 2.19513906
23 2.19513906
24 2.23247268
25 2.45469683
26 2.63539603
27 2.63539603
28 3.04889977
29 3.12019852
30 3.52992226
31 4.40426652
32 4.40426652
33 4.53579687
34 4.53579687
35 4.63521242
36 4.80525961
37 5.75528685
38 5.75528685
39 5.85441320
40 5.92911436
41 5.92911436
42 6.04852031
43 6.04852031
44 6.08880320
45 6.08880320
46 6.22232234
47 6.22232234
48 6.71453381
49 6.71453381
50 7.63090594
51 8.08870504
52 8.08870504
53 8.13851425
54 8.13851425
55 8.20912283
56 8.20912283
57 8.55674863
58 8.55674863
59 8.62998337
60 9.23670383
61 9.61464667
62 9.71254823
63 9.71254823
64 9.75743517
65 9.75743517
66 9.88023962
67 9.95687435
68 10.08693576
69 22.66198342
70 23.37355128
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49524152
2 0.06601284
3 0.24366577
4 0.34938289
5 0.43309862
6 0.43309862
7 0.57815612
8 0.64246995
9 0.64246995
10 0.92429135
11 1.15741139
12 1.24133616
13 1.65085321
14 1.77062987
15 1.77062987
16 1.92285427
17 1.92285427
18 1.95279555
19 1.95279555
20 1.99179874
21 1.99179874
22 2.19513906
23 2.19513906
24 2.23247268
25 2.45469683
26 2.63539603
27 2.63539603
28 3.04889977
29 3.12019852
30 3.52992226
31 4.40426652
32 4.40426652
33 4.53579687
34 4.53579687
35 4.63521242
36 4.80525961
37 5.75528685
38 5.75528685
39 5.85441320
40 5.92911436
41 5.92911436
42 6.04852031
43 6.04852031
44 6.08880320
45 6.08880320
46 6.22232234
47 6.22232234
48 6.71453381
49 6.71453381
50 7.63090594
51 8.08870504
52 8.08870504
53 8.13851425
54 8.13851425
55 8.20912283
56 8.20912283
57 8.55674863
58 8.55674863
59 8.62998337
60 9.23670383
61 9.61464667
62 9.71254823
63 9.71254823
64 9.75743517
65 9.75743517
66 9.88023962
67 9.95687435
68 10.08693576
69 22.66198342
70 23.37355128
Total CPU time for UHF = 3.258 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.595 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.253690 | 6.903258 |
| 2 | 0.327458 | 8.910579 |
| 3 | 0.447298 | 12.171607 |
| 4 | 0.482325 | 13.124732 |
| 5 | 0.542005 | 14.748705 |
| 6 | 0.542005 | 14.748705 |
| 7 | 0.593040 | 16.137434 |
| 8 | 0.613253 | 16.687455 |
| 9 | 0.613253 | 16.687455 |
| 10 | 0.615407 | 16.746079 |
| 11 | 0.717043 | 19.511744 |
| 12 | 0.763115 | 20.765409 |
| 13 | 0.824302 | 22.430394 |
| 14 | 0.824302 | 22.430394 |
| 15 | 0.848389 | 23.085853 |
| 16 | 0.848389 | 23.085853 |
| 17 | 1.100226 | 29.938677 |
| 18 | 1.121694 | 30.522860 |
| 19 | 1.253056 | 34.097395 |
| 20 | 1.272726 | 34.632640 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
2 0.000000 -0.000000 1.479156 2.187904 0.477631
3 0.000000 -0.000000 -0.208618 0.043522 0.012978
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 -0.599443 1.209629 0.000000 1.822534 0.745116
9 -1.209629 -0.599443 -0.000000 1.822534 0.745116
10 0.000000 0.000000 -0.258330 0.066735 0.027379
11 0.000000 -0.000000 0.540592 0.292240 0.139699
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.057185 0.106163 0.000000 0.014541 0.007991
14 -0.106163 0.057185 0.000000 0.014541 0.007991
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 0.133595 0.017848 0.013346
19 -0.000000 0.000000 -0.071094 0.005054 0.004222
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.903258 eV f = 0.0000 <S**2> = 0.6410
-------------------------------------------------------------
1A -> 2A = 0.678722
1A -> 4A = -0.185170
1B -> 2B = -0.678722
1B -> 4B = 0.185170
-------------------------------------------------------------
Excitation n. 2: 8.910579 eV f = 0.4776 <S**2> = 0.1104
-------------------------------------------------------------
1A -> 2A = -0.681952
1A -> 3A = 0.145741
1B -> 2B = -0.681952
1B -> 3B = -0.145741
-------------------------------------------------------------
Excitation n. 3: 12.171607 eV f = 0.0130 <S**2> = 1.3932
-------------------------------------------------------------
1A -> 2A = -0.156712
1A -> 3A = -0.683975
1B -> 2B = -0.156712
1B -> 3B = 0.683975
-------------------------------------------------------------
Excitation n. 4: 13.124732 eV f = 0.0000 <S**2> = 0.9032
-------------------------------------------------------------
1A -> 3A = -0.687095
1A -> 4A = 0.134122
1B -> 3B = -0.687095
1B -> 4B = -0.134122
-------------------------------------------------------------
Excitation n. 5: 14.748705 eV f = 0.0000 <S**2> = 1.4731
-------------------------------------------------------------
1A -> 5A = 0.130891
1A -> 6A = 0.685420
1A -> 8A = -0.105056
1B -> 5B = 0.417376
1B -> 6B = 0.559223
1B -> 8B = 0.106473
-------------------------------------------------------------
Excitation n. 6: 14.748705 eV f = 0.0000 <S**2> = 1.4731
-------------------------------------------------------------
1A -> 5A = -0.685420
1A -> 6A = 0.130891
1A -> 9A = 0.105056
1B -> 5B = -0.559223
1B -> 6B = 0.417376
1B -> 9B = -0.106473
-------------------------------------------------------------
Excitation n. 7: 16.137434 eV f = 0.0000 <S**2> = 1.0799
-------------------------------------------------------------
1A -> 2A = -0.176397
1A -> 3A = -0.153439
1A -> 4A = -0.664356
1B -> 2B = 0.176397
1B -> 3B = -0.153439
1B -> 4B = 0.664356
-------------------------------------------------------------
Excitation n. 8: 16.687455 eV f = 0.7451 <S**2> = 0.5750
-------------------------------------------------------------
1A -> 5A = 0.688007
1A -> 9A = -0.149698
1B -> 5B = -0.601289
1B -> 6B = 0.336755
1B -> 9B = -0.154870
-------------------------------------------------------------
Excitation n. 9: 16.687455 eV f = 0.7451 <S**2> = 0.5750
-------------------------------------------------------------
1A -> 6A = -0.688007
1A -> 8A = 0.149698
1B -> 5B = 0.336755
1B -> 6B = 0.601289
1B -> 8B = 0.154870
-------------------------------------------------------------
Excitation n. 10: 16.746079 eV f = 0.0274 <S**2> = 0.5805
-------------------------------------------------------------
1A -> 4A = -0.690898
1A -> 7A = -0.100097
1B -> 4B = -0.690898
1B -> 7B = 0.100097
-------------------------------------------------------------
Excitation n. 11: 19.511744 eV f = 0.1397 <S**2> = 1.4449
-------------------------------------------------------------
1A -> 4A = -0.109418
1A -> 7A = 0.684467
1B -> 4B = -0.109418
1B -> 7B = -0.684467
-------------------------------------------------------------
Excitation n. 12: 20.765409 eV f = 0.0000 <S**2> = 0.4888
-------------------------------------------------------------
1A -> 7A = 0.695462
1A -> 10A = -0.110577
1B -> 7B = 0.695462
1B -> 10B = 0.110577
-------------------------------------------------------------
Excitation n. 13: 22.430394 eV f = 0.0080 <S**2> = 1.4227
-------------------------------------------------------------
1A -> 6A = -0.122693
1A -> 8A = -0.652776
1A -> 9A = -0.218014
1B -> 5B = 0.141906
1B -> 8B = -0.611849
1B -> 9B = -0.315099
-------------------------------------------------------------
Excitation n. 14: 22.430394 eV f = 0.0080 <S**2> = 1.4227
-------------------------------------------------------------
1A -> 5A = -0.122693
1A -> 8A = 0.218014
1A -> 9A = -0.652776
1B -> 6B = -0.141906
1B -> 8B = 0.315099
1B -> 9B = -0.611849
-------------------------------------------------------------
Excitation n. 15: 23.085853 eV f = 0.0000 <S**2> = 0.5283
-------------------------------------------------------------
1A -> 6A = 0.103338
1A -> 8A = 0.694159
1B -> 8B = -0.697595
-------------------------------------------------------------
Excitation n. 16: 23.085853 eV f = 0.0000 <S**2> = 0.5283
-------------------------------------------------------------
1A -> 5A = -0.103338
1A -> 9A = -0.694159
1B -> 9B = 0.697595
-------------------------------------------------------------
Excitation n. 17: 29.938677 eV f = 0.0000 <S**2> = 1.4882
-------------------------------------------------------------
1A -> 7A = -0.105022
1A -> 10A = -0.689396
1B -> 7B = -0.105022
1B -> 10B = 0.689396
-------------------------------------------------------------
Excitation n. 18: 30.522860 eV f = 0.0133 <S**2> = 0.5236
-------------------------------------------------------------
1A -> 10A = -0.691287
1A -> 11A = 0.100970
1B -> 10B = -0.691287
1B -> 11B = -0.100970
-------------------------------------------------------------
Excitation n. 19: 34.097395 eV f = 0.0042 <S**2> = 1.2103
-------------------------------------------------------------
1A -> 11A = 0.694185
1B -> 11B = -0.694185
-------------------------------------------------------------
Excitation n. 20: 34.632640 eV f = 0.0000 <S**2> = 0.9963
-------------------------------------------------------------
1A -> 11A = -0.676353
1A -> 12A = 0.178312
1B -> 11B = -0.676353
1B -> 12B = 0.178312
Thomas-Reiche-Kuhn sum rule = 2.181469
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 20.048 seconds
Reference in New Issue Copy Permalink