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sfBSE/output/H2/CIS/h2_cis_quack_46.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000275 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.680868 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 5.1967468450
------------------
Nuclear repulsion energy = 0.1924280766
------------------
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 = 1.138 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8339265682 | -0.4157543457 | 1.000000 |
| 2 | -0.8804754763 | -0.4101069768 | 0.063989 |
| 3 | -0.9384011884 | -0.4803223677 | 0.074388 |
| 4 | -0.9835533817 | -0.5567917323 | 0.045206 |
| 5 | -0.9971027248 | -0.5957493594 | 0.019228 |
| 6 | -0.9997053194 | -0.6120178414 | 0.007462 |
| 7 | -1.0001469752 | -0.6187796405 | 0.002937 |
| 8 | -1.0002202402 | -0.6216160485 | 0.001232 |
| 9 | -1.0002324197 | -0.6228074521 | 0.000523 |
| 10 | -1.0002344573 | -0.6233067121 | 0.000220 |
| 11 | -1.0002348000 | -0.6235152816 | 0.000092 |
| 12 | -1.0002348579 | -0.6236021688 | 0.000038 |
| 13 | -1.0002348677 | -0.6236382820 | 0.000016 |
| 14 | -1.0002348693 | -0.6236532648 | 0.000007 |
| 15 | -1.0002348696 | -0.6236594722 | 0.000003 |
| 16 | -1.0002348697 | -0.6236620413 | 0.000001 |
| 17 | -1.0002348697 | -0.6236631036 | 0.000000 |
| 18 | -1.0002348697 | -0.6236635426 | 0.000000 |
| 19 | -1.0002348697 | -0.6236637240 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3856183037 au
One-electron a energy: -0.6928091519 au
One-electron b energy: -0.6928091519 au
Kinetic energy: 0.9970221933 au
Kinetic a energy: 0.4985110967 au
Kinetic b energy: 0.4985110967 au
Potential energy: -2.3826404971 au
Potential a energy: -1.1913202485 au
Potential b energy: -1.1913202485 au
-------------------------------------------------
Two-electron energy: 0.1929553574 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1929553574 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8166190814 au
Hartree aa energy: 0.3118318620 au
Hartree ab energy: 0.1929553574 au
Hartree bb energy: 0.3118318620 au
Exchange energy: -0.6236637240 au
Exchange a energy: -0.3118318620 au
Exchange b energy: -0.3118318620 au
-------------------------------------------------
Electronic energy: -1.1926629463 au
Nuclear repulsion: 0.1924280766 au
UHF energy: -1.0002348697 au
-------------------------------------------------
UHF HOMO a energy: -13.601714 eV
UHF LUMO a energy: 1.348990 eV
UHF HOMOa-LUMOa gap: 14.950704 eV
-------------------------------------------------
UHF HOMO b energy: -13.601714 eV
UHF LUMO b energy: 1.348990 eV
UHF HOMOb-LUMOb gap : 14.950704 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.226334
<S**2> (exact) : 0.000000
<S**2> : 0.989141
-------------------------------------------------
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 0.02038369 -0.73227676 0.05689498 -0.00514218 0.15668944
2 -0.00207243 -0.02081356 -0.01099523 0.38197587 0.02872279
3 -0.00752699 0.77712995 -0.00855493 -3.13690077 -0.10723037
4 -0.00220135 -0.88457099 0.30296773 1.97306380 0.05285546
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00003977 0.00227740 0.03699875 -0.07645290 -0.40548239
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00094142 -0.00813832 -0.14274101 0.27816495 1.47987884
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00133774 0.00441787 0.08445380 -0.14823855 -0.82572545
14 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00004133 -0.00878763 -0.00401017 0.02685846 0.00431374
20 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00095062 -0.07828166 0.01088828 0.33767258 -0.00486724
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00017405 0.00146424 0.02319064 -0.04968505 -0.26263149
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 -0.00017405 0.00146424 0.02319064 -0.04968505 -0.26263149
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00020610 0.00328940 0.05474281 -0.11144001 -0.59035434
36 1.00920635 0.10480977 -0.09620351 0.03127668 0.11949806
37 -0.00507988 -0.00616012 -0.25564286 0.00912668 0.04225357
38 -0.00690350 0.08119271 2.69594613 0.01022083 -0.14562173
39 -0.00233812 0.02976682 -2.12252783 -0.29092871 -0.01959295
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00046331 0.00518463 -0.05563959 0.05673953 0.49149620
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00168049 -0.01317596 0.19973284 -0.21569766 -1.77496361
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00083967 0.01632569 -0.11488737 0.12449788 1.06794289
49 0.00071746 -0.00040831 -0.02418838 -0.00189702 -0.00070012
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00071746 -0.00040831 -0.02418838 -0.00189702 -0.00070012
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00068623 -0.00169227 -0.02475539 0.00499792 0.00343012
55 0.00075720 -0.01090491 -0.28600805 0.01829739 0.02962952
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00075720 -0.01090491 -0.28600805 0.01829739 0.02962952
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00090118 -0.00641683 -0.28253473 -0.01340021 0.00687773
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00029682 0.00327511 -0.03603278 0.03567846 0.31773139
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 -0.00029682 0.00327511 -0.03603278 0.03567846 0.31773139
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00068199 0.00681373 -0.08081637 0.08348256 0.71284832
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.08350401
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10603130
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71460916
4 0.00000000 0.00000000 0.00000000 0.00000000 0.64381213
5 0.05191739 0.29762910 0.01546429 -0.73307547 0.00000000
6 0.29762910 -0.05191739 -0.73307547 -0.01546429 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.62226018
8 -0.18920952 -1.08468979 -0.05631791 2.66971640 0.00000000
9 -1.08468979 0.18920952 2.66971640 0.05631791 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.26381246
11 0.09465408 0.54262762 0.03052407 -1.44697506 0.00000000
12 0.54262762 -0.09465408 -1.44697506 -0.03052407 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.34682572
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00041067 -0.00235424 0.00002128 -0.00100859 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
18 -0.00235424 0.00041067 -0.00100859 -0.00002128 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01037540
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00184338 0.01056760 -0.00009701 0.00459851 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
24 0.01056760 -0.00184338 0.00459851 0.00009701 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03585434
26 0.07592168 0.43523958 0.02254614 -1.06878612 0.00000000
27 0.19464506 -0.03395321 -0.47797568 -0.01008294 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.40458521
29 0.03395321 0.19464506 0.01008294 -0.47797568 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.03413334 0.19567769 0.01007410 -0.47755642 0.00000000
32 0.43523958 -0.07592168 -1.06878612 -0.02254614 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.40458521
34 0.19567769 -0.03413334 -0.47755642 -0.01007410 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.90121598
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.13717475
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12502119
38 0.00000000 0.00000000 0.00000000 0.00000000 0.80080928
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.65259624
40 0.11809894 0.67703102 -0.00508191 0.24090495 0.00000000
41 0.67703102 -0.11809894 0.24090495 0.00508191 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.46436882
43 -0.42644536 -2.44470222 0.01828932 -0.86699400 0.00000000
44 -2.44470222 0.42644536 -0.86699400 -0.01828932 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.66838131
46 0.23938210 1.37231635 -0.01147118 0.54378418 0.00000000
47 1.37231635 -0.23938210 0.54378418 0.01147118 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.08669065
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00016272 0.00093283 0.00005855 -0.00277530 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
53 0.00093283 -0.00016272 -0.00277530 -0.00005855 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01291467
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00075094 -0.00430494 -0.00027415 0.01299602 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
59 -0.00430494 0.00075094 0.01299602 0.00027415 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761637
61 0.17193212 0.98564287 -0.00736488 0.34912784 0.00000000
62 0.44079289 -0.07689038 0.15613472 0.00329368 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.30142497
64 0.07689038 0.44079289 -0.00329368 0.15613472 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.07696442 0.44121737 -0.00326846 0.15493957 0.00000000
67 0.98564287 -0.17193212 0.34912784 0.00736488 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.30142497
69 0.44121737 -0.07696442 0.15493957 0.00326846 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66921529
11 12 13 14 15
1 1.08746603 2.78708282 0.00000000 0.00000000 -0.24860853
2 0.43109811 1.21497743 0.00000000 0.00000000 -0.04052429
3 -2.34502676 -6.28740050 0.00000000 0.00000000 0.44307896
4 0.07253247 0.65230246 0.00000000 0.00000000 0.11355224
5 0.00000000 0.00000000 0.78498041 0.01922224 0.00000000
6 0.00000000 0.00000000 -0.01922224 0.78498041 0.00000000
7 0.03166155 -0.02343055 0.00000000 0.00000000 -0.49482883
8 0.00000000 0.00000000 -2.95875447 -0.07245262 0.00000000
9 0.00000000 0.00000000 0.07245262 -2.95875447 0.00000000
10 -0.10347189 0.08253912 0.00000000 0.00000000 1.90105103
11 0.00000000 0.00000000 0.50010380 0.01224631 0.00000000
12 0.00000000 0.00000000 -0.01224631 0.50010380 0.00000000
13 0.06199960 0.02299696 0.00000000 0.00000000 -0.20614080
14 0.01750228 0.06044478 0.00000000 0.00000000 -0.03518774
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01723864 -0.00042213 0.00000000
17 0.01750228 0.06044478 0.00000000 0.00000000 -0.03518774
18 0.00000000 0.00000000 0.00042213 -0.01723864 0.00000000
19 0.03531299 0.05454955 0.00000000 0.00000000 0.04600102
20 0.38807682 0.92617624 0.00000000 0.00000000 0.09908084
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.10823704 0.00265046 0.00000000
23 0.38807682 0.92617624 0.00000000 0.00000000 0.09908084
24 0.00000000 0.00000000 -0.00265046 0.10823704 0.00000000
25 0.29497278 0.95815035 0.00000000 0.00000000 -0.43444410
26 0.00000000 0.00000000 1.16103141 0.02843080 0.00000000
27 0.00000000 0.00000000 -0.01271464 0.51922903 0.00000000
28 0.02369121 -0.01744298 0.00000000 0.00000000 -0.32276505
29 0.00000000 0.00000000 0.51922903 0.01271464 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.52185118 0.01277885 0.00000000
32 0.00000000 0.00000000 -0.02843080 1.16103141 0.00000000
33 0.02369121 -0.01744298 0.00000000 0.00000000 -0.32276505
34 0.00000000 0.00000000 -0.01277885 0.52185118 0.00000000
35 0.04500755 -0.03579378 0.00000000 0.00000000 -0.73352899
36 2.69477941 -1.06505746 0.00000000 0.00000000 -0.09597707
37 1.20961166 -0.51869438 0.00000000 0.00000000 -0.14130704
38 -6.29621023 2.56686733 0.00000000 0.00000000 0.43287367
39 0.65532222 -0.42223534 0.00000000 0.00000000 -0.15765862
40 0.00000000 0.00000000 2.07682775 0.05085640 0.00000000
41 0.00000000 0.00000000 -0.05085640 2.07682775 0.00000000
42 0.00189019 -0.01989480 0.00000000 0.00000000 1.94510148
43 0.00000000 0.00000000 -7.88342180 -0.19304560 0.00000000
44 0.00000000 0.00000000 0.19304560 -7.88342180 0.00000000
45 -0.01466979 0.05845782 0.00000000 0.00000000 -7.40101860
46 0.00000000 0.00000000 1.48821521 0.03644273 0.00000000
47 0.00000000 0.00000000 -0.03644273 1.48821521 0.00000000
48 -0.04006003 -0.00406349 0.00000000 0.00000000 1.42616406
49 0.05399999 -0.02779819 0.00000000 0.00000000 -0.00327410
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00721814 0.00017675 0.00000000
52 0.05399999 -0.02779819 0.00000000 0.00000000 -0.00327410
53 0.00000000 0.00000000 -0.00017675 0.00721814 0.00000000
54 0.06166246 -0.00833105 0.00000000 0.00000000 0.00789395
55 0.91612125 -0.32400119 0.00000000 0.00000000 -0.01674977
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.04701908 -0.00115138 0.00000000
58 0.91612125 -0.32400119 0.00000000 0.00000000 -0.01674977
59 0.00000000 0.00000000 0.00115138 -0.04701908 0.00000000
60 0.87513783 -0.43173700 0.00000000 0.00000000 -0.09087816
61 0.00000000 0.00000000 3.07000383 0.07517684 0.00000000
62 0.00000000 0.00000000 -0.03362010 1.37294745 0.00000000
63 0.00068997 -0.01678536 0.00000000 0.00000000 1.28304018
64 0.00000000 0.00000000 1.37294745 0.03362010 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 1.37389925 0.03364341 0.00000000
67 0.00000000 0.00000000 -0.07517684 3.07000383 0.00000000
68 0.00068997 -0.01678536 0.00000000 0.00000000 1.28304018
69 0.00000000 0.00000000 -0.03364341 1.37389925 0.00000000
70 0.00454670 -0.02892600 0.00000000 0.00000000 2.87076850
16 17 18 19 20
1 -0.04354350 0.00000000 0.00000000 0.00000000 0.00000000
2 0.18739999 0.00000000 0.00000000 0.00000000 0.00000000
3 -0.26868842 0.00000000 0.00000000 0.00000000 0.00000000
4 0.24723984 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 -0.23371345 -2.08845224 0.00000000 0.00000000
6 0.00000000 2.08845224 -0.23371345 0.00000000 0.00000000
7 1.89141674 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.88304885 7.89088249 0.00000000 0.00000000
9 0.00000000 -7.89088249 0.88304885 0.00000000 0.00000000
10 -7.13219733 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00000000 -0.16485177 -1.47310754 0.00000000 0.00000000
12 0.00000000 1.47310754 -0.16485177 0.00000000 0.00000000
13 1.38985116 0.00000000 0.00000000 0.00000000 0.00000000
14 -0.01991834 0.00000000 0.00000000 0.00269018 -0.00000509
15 0.00000000 0.00000000 0.00000000 0.00000588 0.00310635
16 0.00000000 -0.00096026 -0.00858083 0.00000000 0.00000000
17 -0.01991834 0.00000000 0.00000000 -0.00269018 0.00000509
18 0.00000000 0.00858083 -0.00096026 0.00000000 0.00000000
19 0.01800549 0.00000000 0.00000000 0.00000000 0.00000000
20 0.08850895 0.00000000 0.00000000 -0.01879047 0.00003557
21 0.00000000 0.00000000 0.00000000 -0.00004107 -0.02169737
22 0.00000000 0.00627395 0.05606374 0.00000000 0.00000000
23 0.08850895 0.00000000 0.00000000 0.01879047 -0.00003557
24 0.00000000 -0.05606374 0.00627395 0.00000000 0.00000000
25 -0.17082505 0.00000000 0.00000000 0.00000000 0.00000000
26 0.00000000 -0.34501371 -3.08302606 0.00000000 0.00000000
27 0.00000000 1.37877117 -0.15429482 0.00000000 0.00000000
28 1.24961860 0.00000000 0.00000000 -0.00003644 0.00000007
29 0.00000000 -0.15429482 -1.37877117 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000008 -0.00004208
31 0.00000000 -0.15417551 -1.37770499 0.00000000 0.00000000
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32 4.96187354 0.00000000 0.00000000 0.00000000 0.00000000
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53 -0.01717446 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.00000000 -0.07413852 0.06760551 -3.34502331 3.23895903
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58 0.00000000 -0.07413852 0.06760551 -3.34502331 3.23895903
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60 0.00000000 -0.09669059 0.15888148 -3.40557857 3.17201171
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62 -0.52541313 0.00000000 0.00000000 0.00000000 0.00000000
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64 -0.02097939 0.00000000 0.00000000 0.00000000 0.00000000
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67 -1.17485948 0.00000000 0.00000000 0.00000000 0.00000000
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69 -0.53046162 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 4.82812729 0.72503494 -0.04001809 -0.04743557
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.00920635 -0.10480977 0.09620351 0.03127668 0.11949806
2 0.00507988 0.00616012 0.25564286 0.00912668 0.04225357
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19 -0.00068623 0.00169227 0.02475539 0.00499792 0.00343012
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.01037540
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69 0.11935643 0.15877306 0.11831593 0.46277744 0.00000000
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11 12 13 14 15
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2 -1.20961166 0.51869438 0.00000000 0.00000000 -0.14130704
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16 17 18 19 20
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61 62 63 64 65
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2 3.20439771 0.00000000 0.00000000 -0.75225149 0.00000000
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57 0.00000000 -0.01481097 -0.00154834 0.00000000 0.00398988
58 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
59 0.00000000 -0.00154834 0.01481097 0.00000000 -0.00174414
60 -0.26711884 0.00000000 0.00000000 -0.82263989 0.00000000
61 0.00000000 -1.04384494 -0.10912331 0.00000000 -4.55008084
62 0.00000000 -0.04880143 0.46682165 0.00000000 0.88951746
63 0.26543101 0.00000000 0.00000000 -0.16353608 0.00000000
64 0.00000000 -0.46682165 -0.04880143 0.00000000 -2.03485801
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.46181776 -0.04827832 0.00000000 -2.03614016
67 0.00000000 -0.10912331 1.04384494 0.00000000 1.98902151
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69 0.00000000 -0.04827832 0.46181776 0.00000000 0.89007794
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66 67 68 69 70
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2 0.00000000 0.18342823 -0.26461456 27.24323483 25.32726376
3 0.00000000 0.77842763 -1.00442166 32.93933847 31.14209508
4 0.00000000 0.16012723 -0.32417699 15.84225481 14.61722326
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31 -0.21264137 0.00000000 0.00000000 0.00000000 0.00000000
32 -1.07735628 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -2.15868235 -0.34030071 0.03039213 -0.03568689
34 -0.48643788 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -4.82812729 -0.72503494 0.04001809 -0.04743557
36 -0.00000000 5.61504384 0.44332927 -52.03582667 56.48363201
37 0.00000000 -1.18534168 -0.10029900 25.28370465 -27.28408197
38 0.00000000 -3.77915862 -0.22399838 30.53141787 -33.50672568
39 0.00000000 -1.39290224 -0.18292423 14.71149403 -15.75598586
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47 0.60670917 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.22423547 0.74613656 0.01589663 0.00098046
49 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00205098 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789
53 0.00469182 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.31936896 -0.01523554 -3.35006293 3.67508296
55 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00174414 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351
59 -0.00398988 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.43252095 0.01283710 -3.15993097 3.41631825
61 1.98902151 0.00000000 0.00000000 0.00000000 0.00000000
62 2.03485801 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345
64 0.88951746 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.89007794 0.00000000 0.00000000 0.00000000 0.00000000
67 4.55008084 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345
69 2.03614016 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -0.91986156 5.17723648 -0.04342626 -0.04443921
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49985378
2 0.04957446
3 0.25378092
4 0.35830822
5 0.42764367
6 0.46736795
7 0.46736795
8 0.55637977
9 0.55637977
10 0.70895730
11 1.10755772
12 1.23445695
13 1.81298634
14 1.81298634
15 1.84449753
16 1.89726416
17 1.90215375
18 1.90215375
19 2.06799543
20 2.06799543
21 2.07163616
22 2.07163616
23 2.08915393
24 2.11267584
25 2.11267584
26 2.12211157
27 2.12211157
28 2.33446469
29 3.06372503
30 3.15330284
31 4.42479444
32 4.42479444
33 4.49133778
34 4.49133778
35 4.51813925
36 4.56415130
37 6.05473286
38 6.05473286
39 6.05473318
40 6.05473318
41 6.05511546
42 6.05511546
43 6.06273202
44 6.08633596
45 6.08633596
46 6.08634740
47 6.08634740
48 6.08668808
49 6.08668808
50 6.09493109
51 8.11736110
52 8.12007876
53 8.12007876
54 8.12044463
55 8.12044463
56 8.16447586
57 8.16447586
58 8.16704925
59 8.16704925
60 8.23418028
61 9.64182825
62 9.69942027
63 9.69942027
64 9.70692893
65 9.74683866
66 9.74683866
67 9.75149607
68 9.79053313
69 22.42978855
70 22.58969982
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49985378
2 0.04957446
3 0.25378092
4 0.35830822
5 0.42764367
6 0.46736795
7 0.46736795
8 0.55637977
9 0.55637977
10 0.70895730
11 1.10755772
12 1.23445695
13 1.81298634
14 1.81298634
15 1.84449753
16 1.89726416
17 1.90215375
18 1.90215375
19 2.06799543
20 2.06799543
21 2.07163616
22 2.07163616
23 2.08915393
24 2.11267584
25 2.11267584
26 2.12211157
27 2.12211157
28 2.33446469
29 3.06372503
30 3.15330284
31 4.42479444
32 4.42479444
33 4.49133778
34 4.49133778
35 4.51813925
36 4.56415130
37 6.05473286
38 6.05473286
39 6.05473318
40 6.05473318
41 6.05511546
42 6.05511546
43 6.06273202
44 6.08633596
45 6.08633596
46 6.08634740
47 6.08634740
48 6.08668808
49 6.08668808
50 6.09493109
51 8.11736110
52 8.12007876
53 8.12007876
54 8.12044463
55 8.12044463
56 8.16447586
57 8.16447586
58 8.16704925
59 8.16704925
60 8.23418028
61 9.64182825
62 9.69942027
63 9.69942027
64 9.70692893
65 9.74683866
66 9.74683866
67 9.75149607
68 9.79053313
69 22.42978855
70 22.58969982
Total CPU time for UHF = 1.597 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.079 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.354389 | 9.643428 |
| 2 | 0.357238 | 9.720929 |
| 3 | 0.472947 | 12.869540 |
| 4 | 0.479453 | 13.046568 |
| 5 | 0.589824 | 16.049934 |
| 6 | 0.589824 | 16.049934 |
| 7 | 0.593043 | 16.137527 |
| 8 | 0.603913 | 16.433300 |
| 9 | 0.603913 | 16.433300 |
| 10 | 0.613559 | 16.695802 |
| 11 | 0.686797 | 18.688686 |
| 12 | 0.686849 | 18.690124 |
| 13 | 0.862627 | 23.473279 |
| 14 | 0.862627 | 23.473279 |
| 15 | 0.863976 | 23.509988 |
| 16 | 0.863976 | 23.509988 |
| 17 | 0.950431 | 25.862533 |
| 18 | 0.955139 | 25.990647 |
| 19 | 1.219188 | 33.175798 |
| 20 | 1.220801 | 33.219677 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.716603 0.513520 0.122299
3 -0.000000 -0.000000 0.484849 0.235079 0.074120
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 0.000000 -0.000000 0.000000 0.000000 0.000000
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
7 -0.000000 0.000000 1.045761 1.093616 0.432374
8 -0.059632 1.337419 -0.000000 1.792245 0.721573
9 -1.337419 -0.059632 -0.000000 1.792245 0.721573
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
11 0.000000 -0.000000 -0.022500 0.000506 0.000232
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 0.020840 0.018258 -0.000000 0.000768 0.000441
14 -0.018258 0.020840 -0.000000 0.000768 0.000441
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 0.244057 0.059564 0.037928
19 -0.000000 0.000000 -0.002305 0.000005 0.000004
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.643428 eV f = 0.0000 <S**2> = 0.2255
-------------------------------------------------------------
1A -> 2A = -0.692574
1B -> 2B = -0.692574
-------------------------------------------------------------
Excitation n. 2: 9.720929 eV f = 0.1223 <S**2> = 0.2448
-------------------------------------------------------------
1A -> 2A = 0.693762
1A -> 5A = 0.124020
1B -> 2B = -0.693762
1B -> 5B = 0.124020
-------------------------------------------------------------
Excitation n. 3: 12.869540 eV f = 0.0741 <S**2> = 0.9947
-------------------------------------------------------------
1A -> 3A = -0.695278
1A -> 5A = 0.107446
1B -> 3B = 0.695278
1B -> 5B = 0.107446
-------------------------------------------------------------
Excitation n. 4: 13.046568 eV f = 0.0000 <S**2> = 0.9926
-------------------------------------------------------------
1A -> 3A = 0.695491
1B -> 3B = 0.695491
-------------------------------------------------------------
Excitation n. 5: 16.049934 eV f = 0.0000 <S**2> = 1.0248
-------------------------------------------------------------
1A -> 6A = 0.679966
1A -> 8A = 0.165264
1B -> 6B = 0.550014
1B -> 7B = 0.407544
1B -> 9B = -0.173386
-------------------------------------------------------------
Excitation n. 6: 16.049934 eV f = 0.0000 <S**2> = 1.0248
-------------------------------------------------------------
1A -> 7A = 0.679966
1A -> 9A = 0.165264
1B -> 6B = 0.407544
1B -> 7B = -0.550014
1B -> 8B = 0.173386
-------------------------------------------------------------
Excitation n. 7: 16.137527 eV f = 0.4324 <S**2> = 0.9811
-------------------------------------------------------------
1A -> 2A = -0.121800
1A -> 3A = 0.101082
1A -> 4A = -0.108089
1A -> 5A = 0.657131
1A -> 10A = 0.173805
1B -> 2B = 0.121800
1B -> 3B = -0.101082
1B -> 4B = -0.108089
1B -> 5B = 0.657131
1B -> 10B = 0.173805
-------------------------------------------------------------
Excitation n. 8: 16.433300 eV f = 0.7216 <S**2> = 0.9803
-------------------------------------------------------------
1A -> 6A = 0.663988
1A -> 7A = -0.146569
1A -> 8A = 0.190678
1B -> 6B = -0.383974
1B -> 7B = -0.561183
1B -> 9B = 0.182499
-------------------------------------------------------------
Excitation n. 9: 16.433300 eV f = 0.7216 <S**2> = 0.9803
-------------------------------------------------------------
1A -> 6A = -0.146569
1A -> 7A = -0.663988
1A -> 9A = -0.190678
1B -> 6B = 0.561183
1B -> 7B = -0.383974
1B -> 8B = 0.182499
-------------------------------------------------------------
Excitation n. 10: 16.695802 eV f = 0.0000 <S**2> = 0.8576
-------------------------------------------------------------
1A -> 4A = 0.132518
1A -> 5A = -0.661167
1A -> 10A = -0.178147
1B -> 4B = -0.132518
1B -> 5B = 0.661167
1B -> 10B = 0.178147
-------------------------------------------------------------
Excitation n. 11: 18.688686 eV f = 0.0002 <S**2> = 0.8769
-------------------------------------------------------------
1A -> 4A = -0.696532
1A -> 5A = -0.104277
1B -> 4B = -0.696532
1B -> 5B = -0.104277
-------------------------------------------------------------
Excitation n. 12: 18.690124 eV f = 0.0000 <S**2> = 0.8868
-------------------------------------------------------------
1A -> 4A = 0.691768
1A -> 5A = 0.132522
1B -> 4B = -0.691768
1B -> 5B = -0.132522
-------------------------------------------------------------
Excitation n. 13: 23.473279 eV f = 0.0004 <S**2> = 1.0194
-------------------------------------------------------------
1A -> 6A = -0.149076
1A -> 7A = -0.120216
1A -> 8A = 0.437533
1A -> 9A = 0.521182
1B -> 6B = 0.190972
1B -> 8B = -0.384813
1B -> 9B = 0.561235
-------------------------------------------------------------
Excitation n. 14: 23.473279 eV f = 0.0004 <S**2> = 1.0194
-------------------------------------------------------------
1A -> 6A = -0.120216
1A -> 7A = 0.149076
1A -> 8A = 0.521182
1A -> 9A = -0.437533
1B -> 7B = 0.190972
1B -> 8B = 0.561235
1B -> 9B = 0.384813
-------------------------------------------------------------
Excitation n. 15: 23.509988 eV f = 0.0000 <S**2> = 0.9754
-------------------------------------------------------------
1A -> 6A = -0.134851
1A -> 7A = -0.110243
1A -> 8A = 0.437008
1A -> 9A = 0.527686
1B -> 6B = -0.173775
1B -> 8B = 0.391221
1B -> 9B = -0.562472
-------------------------------------------------------------
Excitation n. 16: 23.509988 eV f = 0.0000 <S**2> = 0.9754
-------------------------------------------------------------
1A -> 6A = 0.110243
1A -> 7A = -0.134851
1A -> 8A = -0.527686
1A -> 9A = 0.437008
1B -> 7B = 0.173775
1B -> 8B = 0.562472
1B -> 9B = 0.391221
-------------------------------------------------------------
Excitation n. 17: 25.862533 eV f = 0.0000 <S**2> = 1.0688
-------------------------------------------------------------
1A -> 5A = 0.172919
1A -> 10A = -0.679995
1B -> 5B = -0.172919
1B -> 10B = 0.679995
-------------------------------------------------------------
Excitation n. 18: 25.990647 eV f = 0.0379 <S**2> = 0.9179
-------------------------------------------------------------
1A -> 5A = -0.171387
1A -> 10A = 0.680905
1B -> 5B = -0.171387
1B -> 10B = 0.680905
-------------------------------------------------------------
Excitation n. 19: 33.175798 eV f = 0.0000 <S**2> = 1.0255
-------------------------------------------------------------
1A -> 11A = -0.681914
1A -> 12A = 0.168411
1B -> 11B = 0.681914
1B -> 12B = -0.168411
-------------------------------------------------------------
Excitation n. 20: 33.219677 eV f = 0.0000 <S**2> = 0.9768
-------------------------------------------------------------
1A -> 11A = 0.679551
1A -> 12A = -0.178084
1B -> 11B = 0.679551
1B -> 12B = -0.178084
Thomas-Reiche-Kuhn sum rule = 2.110987
Total CPU time for CIS = 0.010 seconds
Total CPU time for QuAcK = 18.826 seconds
Reference in New Issue Copy Permalink