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sfBSE/output/H2/CIS/h2_cis_quack_28.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000093 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.407098 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 3.4959933321
------------------
Nuclear repulsion energy = 0.2860417355
------------------
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 = 1.210 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9215282147 | -0.4974340875 | 1.000000 |
| 2 | -0.9534157872 | -0.4587842586 | 0.029148 |
| 3 | -0.9621682453 | -0.4620669010 | 0.032557 |
| 4 | -0.9730732547 | -0.4819814783 | 0.037017 |
| 5 | -0.9855040511 | -0.5105699900 | 0.036128 |
| 6 | -0.9958637900 | -0.5402140585 | 0.029694 |
| 7 | -1.0021716322 | -0.5645440504 | 0.021069 |
| 8 | -1.0051611230 | -0.5815172058 | 0.013500 |
| 9 | -1.0063559006 | -0.5922491788 | 0.008132 |
| 10 | -1.0067858664 | -0.5986729724 | 0.004732 |
| 11 | -1.0069314143 | -0.6024046409 | 0.002702 |
| 12 | -1.0069789962 | -0.6045368706 | 0.001528 |
| 13 | -1.0069942487 | -0.6057439273 | 0.000859 |
| 14 | -1.0069990842 | -0.6064236335 | 0.000482 |
| 15 | -1.0070006078 | -0.6068052218 | 0.000270 |
| 16 | -1.0070010861 | -0.6070190719 | 0.000151 |
| 17 | -1.0070012360 | -0.6071387977 | 0.000084 |
| 18 | -1.0070012830 | -0.6072057885 | 0.000047 |
| 19 | -1.0070012976 | -0.6072432599 | 0.000026 |
| 20 | -1.0070013022 | -0.6072642156 | 0.000015 |
| 21 | -1.0070013037 | -0.6072759337 | 0.000008 |
| 22 | -1.0070013041 | -0.6072824859 | 0.000005 |
| 23 | -1.0070013043 | -0.6072861494 | 0.000003 |
| 24 | -1.0070013043 | -0.6072881978 | 0.000001 |
| 25 | -1.0070013043 | -0.6072893430 | 0.000001 |
| 26 | -1.0070013043 | -0.6072899834 | 0.000000 |
| 27 | -1.0070013043 | -0.6072903414 | 0.000000 |
| 28 | -1.0070013043 | -0.6072905416 | 0.000000 |
| 29 | -1.0070013043 | -0.6072906535 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5903305805 au
One-electron a energy: -0.7951652902 au
One-electron b energy: -0.7951652902 au
Kinetic energy: 0.9627001948 au
Kinetic a energy: 0.4813500974 au
Kinetic b energy: 0.4813500974 au
Potential energy: -2.5530307752 au
Potential a energy: -1.2765153876 au
Potential b energy: -1.2765153876 au
-------------------------------------------------
Two-electron energy: 0.2972875407 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2972875407 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9045781941 au
Hartree aa energy: 0.3036453267 au
Hartree ab energy: 0.2972875407 au
Hartree bb energy: 0.3036453267 au
Exchange energy: -0.6072906535 au
Exchange a energy: -0.3036453267 au
Exchange b energy: -0.3036453267 au
-------------------------------------------------
Electronic energy: -1.2930430398 au
Nuclear repulsion: 0.2860417355 au
UHF energy: -1.0070013043 au
-------------------------------------------------
UHF HOMO a energy: -13.547943 eV
UHF LUMO a energy: 1.653443 eV
UHF HOMOa-LUMOa gap: 15.201385 eV
-------------------------------------------------
UHF HOMO b energy: -13.547943 eV
UHF LUMO b energy: 1.653443 eV
UHF HOMOb-LUMOb gap : 15.201385 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.097120
<S**2> (exact) : 0.000000
<S**2> : 0.849478
-------------------------------------------------
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 -0.98925633 -0.23426122 -0.09914974 0.11730129 0.00000000
2 0.00723485 -0.01057461 -0.25189830 -0.06836699 0.00000000
3 0.00692227 0.03387384 2.58492779 0.58937693 0.00000000
4 0.00066055 -0.35937198 -2.16958702 -1.01787889 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49581559
6 0.00000000 0.00000000 0.00000000 0.00000000 0.27576028
7 -0.00056183 -0.00933692 0.03880518 -0.15022838 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.78613357
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.99340299
10 0.00148475 0.04558860 -0.13198605 0.53904748 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 1.00169503
12 0.00000000 0.00000000 0.00000000 0.00000000 0.55711781
13 -0.00517096 0.01520790 0.07720318 -0.29313983 0.00000000
14 -0.00080131 -0.00007513 -0.02313940 -0.00287867 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00088272
17 -0.00080131 -0.00007513 -0.02313940 -0.00287867 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00049095
19 -0.00066035 -0.00090216 -0.02089294 -0.00666041 0.00000000
20 -0.00041295 -0.00702831 -0.26706790 -0.06099387 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254363
23 -0.00041295 -0.00702831 -0.26706790 -0.06099387 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00141470
25 -0.00175047 0.00093717 -0.28532184 -0.03758661 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.72322327
27 0.00000000 0.00000000 0.00000000 0.00000000 0.17988664
28 -0.00023194 -0.00770105 0.02432660 -0.09939049 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.32343528
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32078154
32 0.00000000 0.00000000 0.00000000 0.00000000 0.40223876
33 -0.00023194 -0.00770105 0.02432660 -0.09939049 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.17841070
35 -0.00078960 -0.01501062 0.05181350 -0.21393651 0.00000000
36 -0.12119799 0.74367335 -0.05104923 -0.05110164 0.00000000
37 0.01045061 0.02497792 -0.05265240 0.36289380 0.00000000
38 0.03106399 -0.77416069 0.55518752 -2.90614752 0.00000000
39 0.02004644 1.02112205 0.14161135 2.22213180 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.36066120
41 0.00000000 0.00000000 0.00000000 0.00000000 0.20059078
42 0.00090744 -0.01218323 -0.10732677 0.00829207 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.30869876
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72786564
45 0.00168146 0.04741966 0.38996941 -0.02482328 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.67148308
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37346216
48 0.00900234 -0.02161499 -0.18134085 0.00749660 0.00000000
49 -0.00047033 0.00852181 -0.00651716 0.02337416 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060936
52 -0.00047033 0.00852181 -0.00651716 0.02337416 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00033891
54 -0.00047387 0.00821088 -0.00275242 0.02209540 0.00000000
55 -0.00046928 0.07733684 -0.05640025 0.30756982 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00115621
58 -0.00046928 0.07733684 -0.05640025 0.30756982 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00064305
60 -0.00257240 0.07921839 -0.08319953 0.32159284 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.52897230
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13157078
63 -0.00002886 -0.00848945 -0.07162937 0.00388663 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.23656360
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.23295162
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29420121
68 -0.00002886 -0.00848945 -0.07162937 0.00388663 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.12956189
70 0.00042832 -0.01875269 -0.15247497 0.00847840 0.00000000
6 7 8 9 10
1 0.00000000 0.04787356 0.00000000 0.00000000 0.47080160
2 0.00000000 0.05307611 0.00000000 0.00000000 0.06005132
3 0.00000000 -0.63123777 0.00000000 0.00000000 -0.57493677
4 0.00000000 0.28260890 0.00000000 0.00000000 0.93506415
5 -0.27576028 0.00000000 -0.44789368 -0.05569337 0.00000000
6 0.49581559 0.00000000 -0.05569337 0.44789368 0.00000000
7 0.00000000 0.47986333 0.00000000 0.00000000 0.67967452
8 0.99340299 0.00000000 1.62239579 0.20173692 0.00000000
9 -1.78613357 0.00000000 0.20173692 -1.62239579 0.00000000
10 0.00000000 -1.72187886 0.00000000 0.00000000 -2.50156651
11 -0.55711781 0.00000000 -0.99492814 -0.12371441 0.00000000
12 1.00169503 0.00000000 -0.12371441 0.99492814 0.00000000
13 0.00000000 1.01097588 0.00000000 0.00000000 1.85685008
14 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00049095 0.00000000 -0.00167905 -0.00020878 0.00000000
17 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
18 0.00088272 0.00000000 -0.00020878 0.00167905 0.00000000
19 0.00000000 0.00991179 0.00000000 0.00000000 0.00430153
20 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00141470 0.00000000 0.01281129 0.00159302 0.00000000
23 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
24 -0.00254363 0.00000000 0.00159302 -0.01281129 0.00000000
25 0.00000000 0.02124498 0.00000000 0.00000000 0.11295505
26 -0.40223876 0.00000000 -0.64672743 -0.08041737 0.00000000
27 0.32343528 0.00000000 -0.03596374 0.28922530 0.00000000
28 0.00000000 0.30910273 0.00000000 0.00000000 0.43259520
29 -0.17988664 0.00000000 -0.28922530 -0.03596374 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.17841070 0.00000000 -0.29341864 -0.03648516 0.00000000
32 0.72322327 0.00000000 -0.08041737 0.64672743 0.00000000
33 0.00000000 0.30910273 0.00000000 0.00000000 0.43259520
34 0.32078154 0.00000000 -0.03648516 0.29341864 0.00000000
35 0.00000000 0.68619947 0.00000000 0.00000000 0.99073565
36 0.00000000 -0.02660455 0.00000000 0.00000000 -0.30107809
37 0.00000000 0.11517644 0.00000000 0.00000000 0.02934529
38 0.00000000 -0.96815202 0.00000000 0.00000000 0.14807727
39 0.00000000 0.37792247 0.00000000 0.00000000 -0.88450386
40 -0.20059078 0.00000000 0.66452730 0.08263070 0.00000000
41 0.36066120 0.00000000 0.08263070 -0.66452730 0.00000000
42 0.00000000 -0.43401633 0.00000000 0.00000000 0.78765030
43 0.72786564 0.00000000 -2.42368114 -0.30137281 0.00000000
44 -1.30869876 0.00000000 -0.30137281 2.42368114 0.00000000
45 0.00000000 1.56856446 0.00000000 0.00000000 -2.90716932
46 -0.37346216 0.00000000 1.36245281 0.16941430 0.00000000
47 0.67148308 0.00000000 0.16941430 -1.36245281 0.00000000
48 0.00000000 -0.82294975 0.00000000 0.00000000 2.01279014
49 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00033891 0.00000000 -0.00134910 -0.00016775 0.00000000
52 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
53 -0.00060936 0.00000000 -0.00016775 0.00134910 0.00000000
54 0.00000000 0.01228084 0.00000000 0.00000000 -0.00202916
55 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00064305 0.00000000 0.00874860 0.00108784 0.00000000
58 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
59 0.00115621 0.00000000 0.00108784 -0.00874860 0.00000000
60 0.00000000 0.05407521 0.00000000 0.00000000 -0.04777947
61 -0.29420121 0.00000000 0.96516215 0.12001316 0.00000000
62 0.23656360 0.00000000 0.05367152 -0.43163363 0.00000000
63 0.00000000 -0.28115224 0.00000000 0.00000000 0.50363473
64 -0.13157078 0.00000000 0.43163363 0.05367152 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.12956189 0.00000000 0.43468019 0.05405034 0.00000000
67 0.52897230 0.00000000 0.12001316 -0.96516215 0.00000000
68 0.00000000 -0.28115224 0.00000000 0.00000000 0.50363473
69 0.23295162 0.00000000 0.05405034 -0.43468019 0.00000000
70 0.00000000 -0.62111848 0.00000000 0.00000000 1.14603024
11 12 13 14 15
1 2.77211916 -0.62611577 -0.03346764 0.00000000 0.00000000
2 1.36030087 -0.50469166 -0.05337153 0.00000000 0.00000000
3 -6.77022254 2.17714594 0.35247269 0.00000000 0.00000000
4 0.63154406 -0.37390016 -0.05148583 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.79530978 -1.04661829
6 0.00000000 0.00000000 0.00000000 -1.04661829 1.79530978
7 -0.14636736 0.14599297 1.42934333 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.80773095 3.96872775
9 0.00000000 0.00000000 0.00000000 3.96872775 -6.80773095
10 0.54150925 -0.57750939 -5.38652407 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.29294675 -0.75375388
12 0.00000000 0.00000000 0.00000000 -0.75375388 1.29294675
13 -0.34833477 0.58554755 1.09519430 0.00000000 0.00000000
14 0.05886046 -0.00913489 -0.02379999 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.02192582 -0.01278218
17 0.05886046 -0.00913489 -0.02379999 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.01278218 0.02192582
19 0.05153281 -0.02187724 0.03887714 0.00000000 0.00000000
20 0.95129970 -0.31014926 0.06112793 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.14542839 0.08478092
23 0.95129970 -0.31014926 0.06112793 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.08478092 -0.14542839
25 1.01147205 -0.21964811 -0.50189989 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.65789129 -1.54948058
27 0.00000000 0.00000000 0.00000000 -0.69294878 1.18864512
28 -0.09270935 0.08349277 0.94160505 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.18864512 -0.69294878
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.17922376 -0.68745638
32 0.00000000 0.00000000 0.00000000 -1.54948058 2.65789129
33 -0.09270935 0.08349277 0.94160505 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.68745638 1.17922376
35 -0.20630118 0.22636826 2.06965125 0.00000000 0.00000000
36 0.81638675 2.84015232 -0.03876473 0.00000000 0.00000000
37 0.18832975 1.41988423 -0.04933289 0.00000000 0.00000000
38 -1.24722253 -6.95423894 0.36351926 0.00000000 0.00000000
39 -0.03776983 0.65659728 -0.12510438 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.74410529 -0.43379377
41 0.00000000 0.00000000 0.00000000 -0.43379377 0.74410529
42 -0.11731930 0.18353681 -1.27678068 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 2.78969661 1.62631961
44 0.00000000 0.00000000 0.00000000 1.62631961 -2.78969661
45 0.46355479 -0.69771936 4.77902891 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.43473355 -0.25343821
47 0.00000000 0.00000000 0.00000000 -0.25343821 0.43473355
48 -0.49828481 0.52090134 -0.89454038 0.00000000 0.00000000
49 0.02050024 0.05898921 -0.02414022 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01611576 0.00939506
52 0.02050024 0.05898921 -0.02414022 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00939506 -0.01611576
54 0.00573777 0.05804097 0.03908926 0.00000000 0.00000000
55 0.18229703 1.01813800 0.05918589 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.10112157 -0.05895121
58 0.18229703 1.01813800 0.05918589 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.05895121 0.10112157
60 0.29102318 1.03051308 -0.49768032 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -1.11132697 -0.64787434
62 0.00000000 0.00000000 0.00000000 -0.28973821 0.49700053
63 -0.06701556 0.11232423 -0.84234775 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.49700053 -0.28973821
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.47963430 -0.27961416
67 0.00000000 0.00000000 0.00000000 -0.64787434 1.11132697
68 -0.06701556 0.11232423 -0.84234775 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.27961416 0.47963430
70 -0.18525680 0.26726919 -1.84258797 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -0.21817484 -0.27372608 0.80525852 0.17709689 0.00000000
6 -0.27372608 0.21817484 -0.17709689 0.80525852 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.84716265 1.06286550 -3.08141549 -0.67768187 0.00000000
9 1.06286550 -0.84716265 0.67768187 -3.08141549 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.13239601 -0.16610641 0.71661078 0.15760099 0.00000000
12 -0.16610641 0.13239601 -0.15760099 0.71661078 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10699948
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00004852
16 0.06437376 0.08076447 0.01764173 0.00387987 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10699948
18 0.08076447 -0.06437376 -0.00387987 0.01764173 0.00000000
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59 -0.00645995 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.32523134 -0.74446213 3.17638185 -3.55890987
61 0.34141202 0.00000000 0.00000000 0.00000000 0.00000000
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63 0.00000000 -1.17807154 -2.05993080 -0.02489451 -0.28684776
64 0.15268410 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000000 -1.17807154 -2.05993080 -0.02489451 -0.28684776
69 2.07832562 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.89162711 -4.16620045 0.08506267 -0.42742629
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.12119799 0.74367335 0.05104923 -0.05110164 0.00000000
2 -0.01045061 0.02497792 0.05265240 0.36289380 0.00000000
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60 0.00000000 0.14639620 0.72239847 3.24938370 -3.49284520
61 1.10688537 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.92352115 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483
64 0.49501419 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.47997258 0.00000000 0.00000000 0.00000000 0.00000000
67 -2.06505606 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483
69 -0.89545884 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 4.34761350 2.15635130 0.09406849 -0.42589053
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49787772
2 0.06076290
3 0.24734898
4 0.34754831
5 0.43748692
6 0.43748692
7 0.53340274
8 0.61601147
9 0.61601147
10 0.87373515
11 1.15163585
12 1.24419940
13 1.62154928
14 1.82608122
15 1.82608122
16 1.89312308
17 1.89312308
18 1.91606771
19 1.91606771
20 2.03589538
21 2.03589538
22 2.09243971
23 2.14407092
24 2.14407092
25 2.26592973
26 2.44365098
27 2.44365098
28 3.03898725
29 3.07930179
30 3.20091050
31 4.39702449
32 4.39702449
33 4.48357991
34 4.53200065
35 4.53200065
36 4.73611397
37 5.94015202
38 5.94015202
39 6.00511299
40 6.03303664
41 6.03303664
42 6.05370735
43 6.05370735
44 6.08387876
45 6.08387876
46 6.10490088
47 6.10490088
48 6.25830406
49 6.25830406
50 6.70305759
51 8.04893705
52 8.04893705
53 8.10249378
54 8.10249378
55 8.18011165
56 8.18011165
57 8.28314837
58 8.40645554
59 8.40645554
60 9.06445151
61 9.63252128
62 9.69632360
63 9.69632360
64 9.70410543
65 9.75992634
66 9.75992634
67 9.92744876
68 9.97750967
69 22.58887939
70 23.12351722
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49787772
2 0.06076290
3 0.24734898
4 0.34754831
5 0.43748692
6 0.43748692
7 0.53340274
8 0.61601147
9 0.61601147
10 0.87373515
11 1.15163585
12 1.24419940
13 1.62154928
14 1.82608122
15 1.82608122
16 1.89312308
17 1.89312308
18 1.91606771
19 1.91606771
20 2.03589538
21 2.03589538
22 2.09243971
23 2.14407092
24 2.14407092
25 2.26592973
26 2.44365098
27 2.44365098
28 3.03898725
29 3.07930179
30 3.20091050
31 4.39702449
32 4.39702449
33 4.48357991
34 4.53200065
35 4.53200065
36 4.73611397
37 5.94015202
38 5.94015202
39 6.00511299
40 6.03303664
41 6.03303664
42 6.05370735
43 6.05370735
44 6.08387876
45 6.08387876
46 6.10490088
47 6.10490088
48 6.25830406
49 6.25830406
50 6.70305759
51 8.04893705
52 8.04893705
53 8.10249378
54 8.10249378
55 8.18011165
56 8.18011165
57 8.28314837
58 8.40645554
59 8.40645554
60 9.06445151
61 9.63252128
62 9.69632360
63 9.69632360
64 9.70410543
65 9.75992634
66 9.75992634
67 9.92744876
68 9.97750967
69 22.58887939
70 23.12351722
Total CPU time for UHF = 2.359 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.762 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.289982 | 7.890814 |
| 2 | 0.327406 | 8.909173 |
| 3 | 0.454931 | 12.379306 |
| 4 | 0.479504 | 13.047979 |
| 5 | 0.557472 | 15.169580 |
| 6 | 0.557472 | 15.169580 |
| 7 | 0.607830 | 16.539895 |
| 8 | 0.607830 | 16.539895 |
| 9 | 0.616222 | 16.768244 |
| 10 | 0.622527 | 16.939834 |
| 11 | 0.685908 | 18.664495 |
| 12 | 0.720647 | 19.609817 |
| 13 | 0.828219 | 22.536998 |
| 14 | 0.828219 | 22.536998 |
| 15 | 0.842969 | 22.938368 |
| 16 | 0.842969 | 22.938368 |
| 17 | 1.066527 | 29.021673 |
| 18 | 1.081321 | 29.424244 |
| 19 | 1.254230 | 34.129344 |
| 20 | 1.263289 | 34.375847 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.258379 1.583517 0.345635
3 0.000000 -0.000000 -0.380439 0.144734 0.043896
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 0.951184 0.947733 -0.000000 1.802947 0.730590
8 0.947733 -0.951184 -0.000000 1.802947 0.730590
9 -0.000000 -0.000000 0.000000 0.000000 0.000000
10 0.000000 0.000000 0.307542 0.094582 0.039253
11 0.000000 0.000000 -0.657045 0.431708 0.197408
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.100209 -0.081216 0.000000 0.016638 0.009186
14 -0.081216 0.100209 0.000000 0.016638 0.009186
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 0.170811 0.029176 0.021033
19 0.000000 0.000000 -0.059444 0.003534 0.002955
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.890814 eV f = 0.0000 <S**2> = 0.3559
-------------------------------------------------------------
1A -> 2A = -0.686937
1A -> 4A = 0.145447
1B -> 2B = 0.686937
1B -> 4B = -0.145447
-------------------------------------------------------------
Excitation n. 2: 8.909173 eV f = 0.3456 <S**2> = 0.1394
-------------------------------------------------------------
1A -> 2A = 0.687185
1A -> 4A = -0.101660
1B -> 2B = 0.687185
1B -> 4B = -0.101660
-------------------------------------------------------------
Excitation n. 3: 12.379306 eV f = 0.0439 <S**2> = 1.1940
-------------------------------------------------------------
1A -> 2A = -0.111934
1A -> 3A = 0.691663
1B -> 2B = -0.111934
1B -> 3B = -0.691663
-------------------------------------------------------------
Excitation n. 4: 13.047979 eV f = 0.0000 <S**2> = 0.9672
-------------------------------------------------------------
1A -> 3A = -0.696529
1B -> 3B = -0.696529
-------------------------------------------------------------
Excitation n. 5: 15.169580 eV f = 0.0000 <S**2> = 1.2809
-------------------------------------------------------------
1A -> 5A = 0.635429
1A -> 6A = 0.271898
1A -> 8A = -0.102046
1A -> 9A = 0.102615
1B -> 5B = 0.671277
1B -> 6B = -0.164578
1B -> 8B = 0.144718
-------------------------------------------------------------
Excitation n. 6: 15.169580 eV f = 0.0000 <S**2> = 1.2809
-------------------------------------------------------------
1A -> 5A = 0.271898
1A -> 6A = -0.635429
1A -> 8A = -0.102615
1A -> 9A = -0.102046
1B -> 5B = 0.164578
1B -> 6B = 0.671277
1B -> 9B = 0.144718
-------------------------------------------------------------
Excitation n. 7: 16.539895 eV f = 0.7306 <S**2> = 0.7570
-------------------------------------------------------------
1A -> 5A = -0.654670
1A -> 6A = -0.185428
1A -> 8A = 0.150372
1A -> 9A = -0.116673
1B -> 5B = 0.676151
1B -> 8B = 0.188749
-------------------------------------------------------------
Excitation n. 8: 16.539895 eV f = 0.7306 <S**2> = 0.7570
-------------------------------------------------------------
1A -> 5A = -0.185428
1A -> 6A = 0.654670
1A -> 8A = 0.116673
1A -> 9A = 0.150372
1B -> 6B = 0.676151
1B -> 9B = 0.188749
-------------------------------------------------------------
Excitation n. 9: 16.768244 eV f = 0.0000 <S**2> = 0.9937
-------------------------------------------------------------
1A -> 2A = -0.144866
1A -> 4A = -0.681999
1B -> 2B = 0.144866
1B -> 4B = 0.681999
-------------------------------------------------------------
Excitation n. 10: 16.939834 eV f = 0.0393 <S**2> = 0.8150
-------------------------------------------------------------
1A -> 2A = 0.114252
1A -> 4A = 0.668173
1A -> 7A = -0.186839
1B -> 2B = 0.114252
1B -> 4B = 0.668173
1B -> 7B = -0.186839
-------------------------------------------------------------
Excitation n. 11: 18.664495 eV f = 0.1974 <S**2> = 1.2105
-------------------------------------------------------------
1A -> 4A = 0.201472
1A -> 7A = 0.660578
1A -> 10A = 0.117492
1B -> 4B = 0.201472
1B -> 7B = 0.660578
1B -> 10B = 0.117492
-------------------------------------------------------------
Excitation n. 12: 19.609817 eV f = 0.0000 <S**2> = 0.6436
-------------------------------------------------------------
1A -> 7A = 0.689030
1A -> 10A = 0.128323
1B -> 7B = -0.689030
1B -> 10B = -0.128323
-------------------------------------------------------------
Excitation n. 13: 22.536998 eV f = 0.0092 <S**2> = 1.2409
-------------------------------------------------------------
1A -> 5A = -0.188332
1A -> 8A = -0.576860
1A -> 9A = 0.359562
1B -> 5B = 0.191195
1B -> 8B = -0.661639
1B -> 9B = -0.155841
-------------------------------------------------------------
Excitation n. 14: 22.536998 eV f = 0.0092 <S**2> = 1.2409
-------------------------------------------------------------
1A -> 6A = 0.188332
1A -> 8A = -0.359562
1A -> 9A = -0.576860
1B -> 6B = 0.191195
1B -> 8B = 0.155841
1B -> 9B = -0.661639
-------------------------------------------------------------
Excitation n. 15: 22.938368 eV f = 0.0000 <S**2> = 0.7206
-------------------------------------------------------------
1A -> 5A = 0.128577
1A -> 8A = 0.448138
1A -> 9A = -0.526375
1B -> 5B = 0.137819
1B -> 8B = -0.689264
-------------------------------------------------------------
Excitation n. 16: 22.938368 eV f = 0.0000 <S**2> = 0.7206
-------------------------------------------------------------
1A -> 6A = -0.128577
1A -> 8A = 0.526375
1A -> 9A = 0.448138
1B -> 6B = 0.137819
1B -> 9B = -0.689264
-------------------------------------------------------------
Excitation n. 17: 29.021673 eV f = 0.0000 <S**2> = 1.3252
-------------------------------------------------------------
1A -> 7A = -0.121315
1A -> 10A = 0.686728
1B -> 7B = 0.121315
1B -> 10B = -0.686728
-------------------------------------------------------------
Excitation n. 18: 29.424244 eV f = 0.0210 <S**2> = 0.6759
-------------------------------------------------------------
1A -> 7A = 0.109998
1A -> 10A = -0.688884
1B -> 7B = 0.109998
1B -> 10B = -0.688884
-------------------------------------------------------------
Excitation n. 19: 34.129344 eV f = 0.0030 <S**2> = 1.0901
-------------------------------------------------------------
1A -> 11A = -0.693156
1B -> 11B = -0.693156
-------------------------------------------------------------
Excitation n. 20: 34.375847 eV f = 0.0000 <S**2> = 0.9892
-------------------------------------------------------------
1A -> 11A = 0.683356
1A -> 12A = -0.149104
1B -> 11B = -0.683356
1B -> 12B = 0.149104
Thomas-Reiche-Kuhn sum rule = 2.129733
Total CPU time for CIS = 0.008 seconds
Total CPU time for QuAcK = 19.341 seconds
Reference in New Issue Copy Permalink