210 significant shell pairs computed in 0.000154 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.967658 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 5.8581509889
------------------
Nuclear repulsion energy = 0.1707023260
------------------
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 = 1.001 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8111857261 | -0.4017158246 | 1.000000 |
| 2 | -0.8707661609 | -0.4083645638 | 0.077123 |
| 3 | -0.9504415728 | -0.5053422088 | 0.075188 |
| 4 | -0.9908379001 | -0.5777507961 | 0.034045 |
| 5 | -0.9986544375 | -0.6063062835 | 0.011985 |
| 6 | -0.9998033351 | -0.6172200878 | 0.004473 |
| 7 | -0.9999687006 | -0.6215700349 | 0.001864 |
| 8 | -0.9999931385 | -0.6233301328 | 0.000766 |
| 9 | -0.9999968481 | -0.6240434990 | 0.000313 |
| 10 | -0.9999974222 | -0.6243320363 | 0.000127 |
| 11 | -0.9999975121 | -0.6244484439 | 0.000051 |
| 12 | -0.9999975263 | -0.6244953023 | 0.000021 |
| 13 | -0.9999975285 | -0.6245141308 | 0.000008 |
| 14 | -0.9999975289 | -0.6245216859 | 0.000003 |
| 15 | -0.9999975289 | -0.6245247143 | 0.000001 |
| 16 | -0.9999975290 | -0.6245259271 | 0.000001 |
| 17 | -0.9999975290 | -0.6245264126 | 0.000000 |
| 18 | -0.9999975290 | -0.6245266068 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3415608051 au
One-electron a energy: -0.6707804025 au
One-electron b energy: -0.6707804025 au
Kinetic energy: 0.9988622227 au
Kinetic a energy: 0.4994311113 au
Kinetic b energy: 0.4994311113 au
Potential energy: -2.3404230278 au
Potential a energy: -1.1702115139 au
Potential b energy: -1.1702115139 au
-------------------------------------------------
Two-electron energy: 0.1708609501 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1708609501 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7953875569 au
Hartree aa energy: 0.3122633034 au
Hartree ab energy: 0.1708609501 au
Hartree bb energy: 0.3122633034 au
Exchange energy: -0.6245266068 au
Exchange a energy: -0.3122633034 au
Exchange b energy: -0.3122633034 au
-------------------------------------------------
Electronic energy: -1.1706998550 au
Nuclear repulsion: 0.1707023260 au
UHF energy: -0.9999975290 au
-------------------------------------------------
UHF HOMO a energy: -13.603501 eV
UHF LUMO a energy: 1.295172 eV
UHF HOMOa-LUMOa gap: 14.898673 eV
-------------------------------------------------
UHF HOMO b energy: -13.603501 eV
UHF LUMO b energy: 1.295172 eV
UHF HOMOb-LUMOb gap : 14.898673 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.232605
<S**2> (exact) : 0.000000
<S**2> : 0.996131
-------------------------------------------------
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 1.01034800 0.07207986 -0.07539845 -0.01973953 -0.13598993
2 -0.00495214 -0.00453062 -0.24340595 -0.02929332 -0.03802726
3 -0.00758297 0.09349296 2.62232489 0.20094152 0.34853829
4 -0.00251684 -0.01815755 -2.05614348 -0.30055735 -0.07242865
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00014063 -0.00686478 0.03677743 0.06943057 0.59518742
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00050715 0.02143177 -0.13231428 -0.24395994 -2.15368173
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00022372 -0.02406976 0.06736286 0.17506189 1.17776435
14 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00071261 -0.00167707 -0.02413323 0.00127650 -0.00768320
20 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00094513 -0.00987408 -0.27618689 -0.02155351 -0.03514267
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00009180 -0.00430319 0.02408789 0.04502445 0.38709550
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 0.00009180 -0.00430319 0.02408789 0.04502445 0.38709550
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00020906 -0.00929950 0.05387071 0.09912478 0.86777585
36 0.01044511 -0.72681199 0.08013343 -0.05265842 -0.16366731
37 -0.00091738 -0.01955952 0.00567562 0.35882504 -0.10435702
38 -0.00472241 0.77123172 -0.05477428 -2.96286570 0.91243561
39 -0.00031635 -0.87023785 0.25055532 1.85230564 -0.49783935
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00019474 -0.00284685 -0.00467984 -0.00240572 -0.49800156
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00026981 0.01035256 0.02118247 0.00955914 1.81656747
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00050610 -0.00379703 0.01188035 -0.00340065 -0.90578421
49 0.00008050 -0.00879062 0.00052371 0.02521259 -0.00667395
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00008050 -0.00879062 0.00052371 0.02521259 -0.00667395
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00004621 -0.00883595 -0.00242701 0.02446162 -0.01285225
55 0.00015076 -0.07807018 -0.00483697 0.31940324 -0.11798754
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00015076 -0.07807018 -0.00483697 0.31940324 -0.11798754
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00043412 -0.07788766 0.00599435 0.32239374 -0.09085125
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00005490 -0.00189416 -0.00305591 -0.00142968 -0.32498996
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 -0.00005490 -0.00189416 -0.00305591 -0.00142968 -0.32498996
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00020929 -0.00425052 -0.00834828 -0.00358258 -0.72914038
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06909820
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07584446
3 0.00000000 0.00000000 0.00000000 0.00000000 0.65233667
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.54660910
5 0.18559018 0.69338766 0.02013781 0.13465681 0.00000000
6 0.69338766 -0.18559018 -0.13465681 0.02013781 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.35713043
8 -0.67001446 -2.50325610 -0.07245980 -0.48452162 0.00000000
9 -2.50325610 0.67001446 0.48452162 -0.07245980 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.28009986
11 0.37819524 1.41298377 0.04706489 0.31471185 0.00000000
12 1.41298377 -0.37819524 -0.31471185 0.04706489 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.91077448
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00006589 -0.00024618 0.00018019 0.00120492 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
18 -0.00024618 0.00006589 -0.00120492 0.00018019 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01048191
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00028624 0.00106941 -0.00079649 -0.00532594 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
24 0.00106941 -0.00028624 0.00532594 -0.00079649 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04118035
26 0.27016254 1.00936037 0.02907859 0.19444170 0.00000000
27 0.45139968 -0.12082036 -0.08695697 0.01300434 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.23031986
29 0.12082036 0.45139968 0.01300434 0.08695697 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.12084471 0.45149066 0.01294065 0.08653109 0.00000000
32 1.00936037 -0.27016254 -0.19444170 0.02907859 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.23031986
34 0.45149066 -0.12084471 -0.08653109 0.01294065 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.51225689
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03814409
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08391966
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.66028412
39 0.00000000 0.00000000 0.00000000 0.00000000 0.54968320
40 0.04935186 0.18438461 -0.11418635 -0.76353726 0.00000000
41 0.18438461 -0.04935186 0.76353726 -0.11418635 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57805533
43 -0.17979606 -0.67174012 0.41589029 2.78096040 0.00000000
44 -0.67174012 0.17979606 -2.78096040 0.41589029 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.10351919
46 0.08798773 0.32873293 -0.22366171 -1.49557315 0.00000000
47 0.32873293 -0.08798773 1.49557315 -0.22366171 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26474971
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00028176 0.00105268 0.00003648 0.00024394 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
53 0.00105268 -0.00028176 -0.00024394 0.00003648 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00844135
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00119645 -0.00447007 -0.00015755 -0.00105352 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
59 -0.00447007 0.00119645 0.00105352 -0.00015755 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04691770
61 0.07232531 0.27021624 -0.16652099 -1.11348663 0.00000000
62 0.12084437 -0.03234486 0.49796636 -0.07447045 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37524523
64 0.03234486 0.12084437 -0.07447045 -0.49796636 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.03244540 0.12122000 -0.07445809 -0.49788372 0.00000000
67 0.27021624 -0.07232531 1.11348663 -0.16652099 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37524523
69 0.12122000 -0.03244540 0.49788372 -0.07445809 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83721216
11 12 13 14 15
1 2.86272260 -0.55596931 -0.05104568 0.00000000 0.00000000
2 1.28381234 -0.32360410 -0.08973232 0.00000000 0.00000000
3 -6.70910642 1.42994020 0.19227310 0.00000000 0.00000000
4 0.73290227 -0.30587554 -0.02534137 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.15416076 2.15943259
6 0.00000000 0.00000000 0.00000000 2.15943259 -0.15416076
7 -0.04580528 -0.10087122 -1.72244980 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.58524563 -8.19792564
9 0.00000000 0.00000000 0.00000000 -8.19792564 0.58524563
10 0.17345871 0.37662639 6.53957759 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.11125694 1.55845012
12 0.00000000 0.00000000 0.00000000 1.55845012 -0.11125694
13 0.00678760 -0.12445805 -1.20077883 0.00000000 0.00000000
14 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00014731 -0.00206353
17 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00206353 0.00014731
19 0.06314917 -0.00486415 0.01729032 0.00000000 0.00000000
20 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00095047 0.01331393
23 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.01331393 -0.00095047
25 0.94770712 -0.21026053 -0.11754540 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.22786282 3.19182641
27 0.00000000 0.00000000 0.00000000 1.42742817 -0.10190335
28 -0.03085158 -0.06538536 -1.13816073 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.10190335 1.42742817
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.10191909 1.42764864
32 0.00000000 0.00000000 0.00000000 3.19182641 -0.22786282
33 -0.03085158 -0.06538536 -1.13816073 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.42764864 -0.10191909
35 -0.07027170 -0.14968170 -2.54812663 0.00000000 0.00000000
36 0.71880214 2.92180586 -0.07360429 0.00000000 0.00000000
37 0.24154515 1.27530394 -0.08057145 0.00000000 0.00000000
38 -1.48979436 -6.60108555 0.15485832 0.00000000 0.00000000
39 -0.01291670 0.66465370 0.05992251 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.04359104 0.61060875
41 0.00000000 0.00000000 0.00000000 0.61060875 -0.04359104
42 0.09717903 0.00480853 1.22896124 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.16415072 -2.29936850
44 0.00000000 0.00000000 0.00000000 -2.29936850 0.16415072
45 -0.36159685 -0.01891093 -4.63476760 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.02845561 0.39859668
47 0.00000000 0.00000000 0.00000000 0.39859668 -0.02845561
48 0.10126818 -0.05575295 0.74909968 0.00000000 0.00000000
49 0.01508554 0.06082441 -0.01203536 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00048831 0.00684007
52 0.01508554 0.06082441 -0.01203536 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00684007 -0.00048831
54 0.02212971 0.06210011 0.02562949 0.00000000 0.00000000
55 0.24490390 0.98519291 0.06109680 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00302362 -0.04235391
58 0.24490390 0.98519291 0.06109680 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.04235391 0.00302362
60 0.21340713 0.97742415 -0.17193297 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.06453026 0.90391835
62 0.00000000 0.00000000 0.00000000 0.40424457 -0.02885881
63 0.06330324 0.00421581 0.81218231 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.02885881 0.40424457
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.02891806 0.40507458
67 0.00000000 0.00000000 0.00000000 0.90391835 -0.06453026
68 0.06330324 0.00421581 0.81218231 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.40507458 -0.02891806
70 0.14512199 0.00920886 1.82121329 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.03237094 0.00000000 0.00000000
2 0.00000000 0.00000000 0.03610572 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.12698141 0.00000000 0.00000000
4 0.00000000 0.00000000 0.17328600 0.00000000 0.00000000
5 0.18208359 -0.58855730 0.00000000 0.00000000 0.00000000
6 -0.58855730 -0.18208359 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.19277056 0.00000000 0.00000000
8 -0.69391742 2.24298178 0.00000000 0.00000000 0.00000000
9 2.24298178 0.69391742 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.54148199 0.00000000 0.00000000
11 0.13983848 -0.45200647 0.00000000 0.00000000 0.00000000
12 -0.45200647 -0.13983848 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.97788255 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.04007918 0.12725750 0.00007303
15 0.00000000 0.00000000 0.00000000 0.00008433 -0.14694430
16 0.00332861 -0.01075921 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.04007918 -0.12725750 -0.00007303
18 -0.01075921 -0.00332861 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.07568768 0.00000000 0.00000000
20 0.00000000 0.00000000 0.28090030 -0.93424616 -0.00053612
21 0.00000000 0.00000000 0.00000000 -0.00061906 1.07877454
22 -0.02228029 0.07201761 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.28090030 0.93424616 0.00053612
24 0.07201761 0.02228029 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.52484781 0.00000000 0.00000000
26 0.26835841 -0.86742745 0.00000000 0.00000000 0.00000000
27 -0.38792535 -0.12001353 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.78726236 0.00000791 0.00000000
29 0.12001353 -0.38792535 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000914
31 0.11975310 -0.38708354 0.00000000 0.00000000 0.00000000
32 -0.86742745 -0.26835841 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.78726236 -0.00000791 -0.00000000
34 -0.38708354 -0.11975310 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 1.75445616 0.00000000 0.00000000
36 0.00000000 0.00000000 0.05456205 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.03407877 -14.98149956 15.45343224
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41 -1.28701851 -0.36063575 0.00000000 0.00000000 0.00000000
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43 -2.39258852 8.53854811 0.00000000 0.00000000 0.00000000
44 8.53854811 2.39258852 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -8.42990625 0.23656632 0.01778750
46 0.17767892 -0.63409150 0.00000000 0.00000000 0.00000000
47 -0.63409150 -0.17767892 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.69787735 -0.02471158 0.02280903
49 0.00000000 0.00000000 -0.00556805 3.45348009 -3.56997323
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51 0.00041209 -0.00147065 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.00556805 3.45348009 -3.56997323
53 -0.00147065 -0.00041209 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.04214650 3.44128059 -3.57832427
55 0.00000000 0.00000000 -0.00551578 3.17625995 -3.37978662
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00033772 0.00120525 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.00551578 3.17625995 -3.37978662
59 0.00120525 0.00033772 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.04638081 3.19071552 -3.37212738
61 1.34132738 -4.78686086 0.00000000 0.00000000 0.00000000
62 -2.14074926 -0.59985984 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.08097635 -0.04578669 -0.00222515
64 0.59985984 -2.14074926 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.59994199 -2.14104244 0.00000000 0.00000000 0.00000000
67 -4.78686086 -1.34132738 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.08097635 -0.04578669 -0.00222515
69 -2.14104244 -0.59994199 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.66300234 -0.11015156 -0.01193366
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.01044511 0.72681199 0.08013343 0.05265842 0.16366731
2 -0.00091738 0.01955952 0.00567562 -0.35882504 0.10435702
3 -0.00472241 -0.77123172 -0.05477428 2.96286570 -0.91243561
4 -0.00031635 0.87023785 0.25055532 -1.85230564 0.49783935
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00019474 -0.00284685 0.00467984 -0.00240572 -0.49800156
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00026981 0.01035256 -0.02118247 0.00955914 1.81656747
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13 0.00050610 -0.00379703 -0.01188035 -0.00340065 -0.90578421
14 0.00008050 0.00879062 0.00052371 -0.02521259 0.00667395
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00008050 0.00879062 0.00052371 -0.02521259 0.00667395
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00004621 0.00883595 -0.00242701 -0.02446162 0.01285225
20 0.00015076 0.07807018 -0.00483697 -0.31940324 0.11798754
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00015076 0.07807018 -0.00483697 -0.31940324 0.11798754
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00043412 0.07788766 0.00599435 -0.32239374 0.09085125
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00005490 -0.00189416 0.00305591 -0.00142968 -0.32498996
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00005490 -0.00189416 0.00305591 -0.00142968 -0.32498996
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35 0.00020929 -0.00425052 0.00834828 -0.00358258 -0.72914038
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60 0.00094513 0.00987408 -0.27618689 0.02155351 0.03514267
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63 -0.00009180 -0.00430319 -0.02408789 0.04502445 0.38709550
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70 -0.00020906 -0.00929950 -0.05387071 0.09912478 0.86777585
6 7 8 9 10
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46 0.40874922 -1.40444966 0.09568173 0.30348585 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00007121 -0.00024469 -0.00036633 -0.00116194 0.00000000
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59 -0.00106295 -0.00030936 0.00513596 -0.00161924 0.00000000
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69 0.44876376 0.13060762 0.08344446 -0.02630802 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.51225689
11 12 13 14 15
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16 17 18 19 20
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56 57 58 59 60
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56 -0.00054812 -0.00053356 0.00000000 0.00000000 0.00000000
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58 0.00046207 -0.00047468 0.00000000 0.00000000 -0.05020864
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.15576374
61 0.00000000 0.00000000 0.00275327 -0.01095700 0.00000000
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63 0.00000249 -0.00000256 0.00000000 0.00000000 -0.04268123
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65 0.00000295 0.00000288 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.01095700 0.00275327 0.00000000
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69 0.00000000 0.00000000 0.00498872 0.00125356 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.09819793
61 62 63 64 65
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2 -1.19476537 -0.00000000 0.00000000 -2.03682355 -2.37251244
3 -3.16265124 -0.00000000 0.00000000 -6.04332181 -7.07832869
4 -1.35038355 -0.00000000 0.00000000 -2.36888767 -2.82385604
5 0.00000000 -0.08980850 -0.23125747 0.00000000 0.00000000
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8 0.00000000 0.63083009 1.62439163 0.00000000 0.00000000
9 0.00000000 -1.62439163 0.63083009 0.00000000 0.00000000
10 0.76813344 0.00000000 0.00000000 2.89216778 -2.76149298
11 0.00000000 -0.04264298 -0.10980594 0.00000000 0.00000000
12 0.00000000 0.10980594 -0.04264298 0.00000000 0.00000000
13 -0.05293526 0.00000000 0.00000000 -0.16704609 0.17585360
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16 0.00000000 -0.00233710 -0.00601805 0.00000000 0.00000000
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18 0.00000000 0.00601805 -0.00233710 0.00000000 0.00000000
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20 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00190069 0.00489429 0.00000000 0.00000000
23 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
24 0.00000000 -0.00489429 0.00190069 0.00000000 0.00000000
25 0.31102497 0.00000000 0.00000000 0.61138498 0.68646745
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27 0.00000000 0.41270047 -0.16027162 0.00000000 0.00000000
28 -0.20269875 0.00000000 0.00000000 -0.74294444 0.70669059
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 -0.15980583 -0.41150105 0.00000000 0.00000000
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33 -0.20269875 0.00000000 0.00000000 -0.74294444 0.70669059
34 0.00000000 0.41150105 -0.15980583 0.00000000 0.00000000
35 -0.44495323 0.00000000 0.00000000 -1.65572398 1.57232542
36 13.98578265 -0.00000000 0.00000000 -4.77123579 -1.74409151
37 -3.18510560 0.00000000 0.00000000 0.99611948 0.35420771
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39 -3.70519224 0.00000000 0.00000000 1.20823139 0.43558464
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41 0.00000000 1.25114889 -0.48588183 0.00000000 0.00000000
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49 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
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51 0.00000000 0.00040137 0.00103353 0.00000000 0.00000000
52 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
53 0.00000000 -0.00103353 0.00040137 0.00000000 0.00000000
54 -0.55652762 0.00000000 0.00000000 0.19856531 0.08301345
55 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00033031 -0.00085056 0.00000000 0.00000000
58 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
59 0.00000000 0.00085056 -0.00033031 0.00000000 0.00000000
60 0.91745014 0.00000000 0.00000000 -0.32644148 -0.12110802
61 0.00000000 -1.80258909 -4.64167873 0.00000000 0.00000000
62 0.00000000 2.07582183 -0.80614235 -0.00000000 0.00000000
63 0.26908771 0.00000000 0.00000000 1.41136738 -1.37231821
64 0.00000000 -0.80614235 -2.07582183 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.80605930 -2.07560799 0.00000000 0.00000000
67 0.00000000 4.64167873 -1.80258909 -0.00000000 -0.00000000
68 0.26908771 0.00000000 0.00000000 1.41136738 -1.37231821
69 0.00000000 2.07560799 -0.80605930 -0.00000000 0.00000000
70 0.59803786 0.00000000 0.00000000 3.14897544 -3.07095258
66 67 68 69 70
1 0.00000000 0.00000000 -0.17132436 53.06152300 55.33037373
2 0.00000000 0.00000000 0.00951414 -25.77452525 -26.74857074
3 0.00000000 0.00000000 0.19883556 -31.17193457 -32.76781692
4 0.00000000 0.00000000 -0.03407877 -14.98149955 -15.45343224
5 -0.24221100 1.31446134 0.00000000 0.00000000 0.00000000
6 -1.31446134 -0.24221100 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.34389304 0.06469746 -0.00625900
8 1.60691575 -8.72061382 0.00000000 0.00000000 0.00000000
9 8.72061382 1.60691575 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.42990625 -0.23656632 0.01778750
11 -0.11933312 0.64761210 0.00000000 0.00000000 0.00000000
12 -0.64761210 -0.11933312 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.69787735 0.02471158 0.02280903
14 0.00000000 0.00000000 -0.00556805 3.45348009 3.56997323
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00027677 -0.00150200 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.00551578 3.17625995 3.37978662
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24 -0.00123095 -0.00022682 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.04638081 3.19071552 3.37212738
26 -0.90086535 4.88893011 0.00000000 0.00000000 0.00000000
27 -2.18639601 -0.40287923 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -2.08097635 0.04578669 -0.00222515
29 -0.40287923 2.18639601 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.40293441 2.18669545 0.00000000 0.00000000 0.00000000
32 -4.88893011 -0.90086535 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.08097635 0.04578669 -0.00222515
34 -2.18669545 -0.40293441 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.66300234 0.11015156 -0.01193366
36 0.00000000 0.00000000 -0.36488147 54.38597233 -54.02555745
37 0.00000000 0.00000000 0.09820562 -26.41536439 26.11549912
38 0.00000000 0.00000000 0.17672225 -31.95717212 32.00186951
39 0.00000000 0.00000000 0.17819555 -15.35120395 15.08495808
40 0.05617842 -0.30487616 0.00000000 0.00000000 0.00000000
41 0.30487616 0.05617842 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.86019904 -0.06448738 -0.00782210
43 -0.35442086 1.92341600 0.00000000 0.00000000 0.00000000
44 -1.92341600 -0.35442086 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 5.10087068 0.23590410 0.02350632
46 0.02826400 -0.15338664 0.00000000 0.00000000 0.00000000
47 0.15338664 0.02826400 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.46842259 -0.02523430 0.02220526
49 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00112533 -0.00610709 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199
53 0.00610709 0.00112533 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.02804619 3.52712966 -3.49392433
55 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00093291 0.00506285 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157
59 -0.00506285 -0.00093291 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.01427761 3.27181271 -3.29398901
61 0.19643719 -1.06605023 0.00000000 0.00000000 0.00000000
62 0.47675216 0.08784938 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173
64 0.08784938 -0.47675216 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.08808114 -0.47800987 0.00000000 0.00000000 0.00000000
67 1.06605023 0.19643719 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173
69 0.47800987 0.08808114 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.78276088 -0.10975374 -0.01459630
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49991945
2 0.04759671
3 0.25228924
4 0.35713406
5 0.43380020
6 0.47495790
7 0.47495790
8 0.54799975
9 0.54799975
10 0.65210239
11 1.12034327
12 1.22452518
13 1.78815802
14 1.81980906
15 1.81980906
16 1.90004442
17 1.90004442
18 1.96244551
19 2.06808633
20 2.06808633
21 2.06898866
22 2.06898866
23 2.09352619
24 2.11283187
25 2.11283187
26 2.11352813
27 2.11352813
28 2.18446478
29 3.04599051
30 3.14769468
31 4.42455383
32 4.42476568
33 4.42476568
34 4.48669678
35 4.48669678
36 4.59867518
37 6.05490326
38 6.05490326
39 6.05490426
40 6.05490426
41 6.05492687
42 6.05492687
43 6.05588748
44 6.08657934
45 6.08657934
46 6.08658151
47 6.08658151
48 6.08659611
49 6.08659611
50 6.08753088
51 8.12070231
52 8.12070231
53 8.12078285
54 8.12078285
55 8.12583092
56 8.16480961
57 8.16480961
58 8.16493669
59 8.16493669
60 8.17454311
61 9.63211885
62 9.69855668
63 9.69855668
64 9.70345853
65 9.71681171
66 9.74546250
67 9.74546250
68 9.79101528
69 22.20190245
70 22.69479561
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49991945
2 0.04759671
3 0.25228924
4 0.35713406
5 0.43380020
6 0.47495790
7 0.47495790
8 0.54799975
9 0.54799975
10 0.65210239
11 1.12034327
12 1.22452518
13 1.78815802
14 1.81980906
15 1.81980906
16 1.90004442
17 1.90004442
18 1.96244551
19 2.06808633
20 2.06808633
21 2.06898866
22 2.06898866
23 2.09352619
24 2.11283187
25 2.11283187
26 2.11352813
27 2.11352813
28 2.18446478
29 3.04599051
30 3.14769468
31 4.42455383
32 4.42476568
33 4.42476568
34 4.48669678
35 4.48669678
36 4.59867518
37 6.05490326
38 6.05490326
39 6.05490426
40 6.05490426
41 6.05492687
42 6.05492687
43 6.05588748
44 6.08657934
45 6.08657934
46 6.08658151
47 6.08658151
48 6.08659611
49 6.08659611
50 6.08753088
51 8.12070231
52 8.12070231
53 8.12078285
54 8.12078285
55 8.12583092
56 8.16480961
57 8.16480961
58 8.16493669
59 8.16493669
60 8.17454311
61 9.63211885
62 9.69855668
63 9.69855668
64 9.70345853
65 9.71681171
66 9.74546250
67 9.74546250
68 9.79101528
69 22.20190245
70 22.69479561
Total CPU time for UHF = 1.448 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.195 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.370546 | 10.083059 |
| 2 | 0.371498 | 10.108969 |
| 3 | 0.476580 | 12.968399 |
| 4 | 0.479683 | 13.052847 |
| 5 | 0.583831 | 15.886845 |
| 6 | 0.594056 | 16.165079 |
| 7 | 0.594056 | 16.165079 |
| 8 | 0.599066 | 16.301407 |
| 9 | 0.603329 | 16.417421 |
| 10 | 0.603329 | 16.417421 |
| 11 | 0.712109 | 19.377483 |
| 12 | 0.713079 | 19.403879 |
| 13 | 0.879910 | 23.943570 |
| 14 | 0.879910 | 23.943570 |
| 15 | 0.880281 | 23.953666 |
| 16 | 0.880281 | 23.953666 |
| 17 | 0.921107 | 25.064601 |
| 18 | 0.923824 | 25.138538 |
| 19 | 1.222526 | 33.266614 |
| 20 | 1.222951 | 33.278204 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.572169 0.327377 0.081080
3 -0.000000 -0.000000 0.376314 0.141612 0.044993
4 0.000000 0.000000 -0.000000 0.000000 0.000000
5 -0.000000 0.000000 1.153298 1.330095 0.517700
6 0.000000 0.000000 -0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.000000 0.000000 0.000000 0.000000 0.000000
9 -0.973658 -0.916950 0.000000 1.788808 0.719493
10 -0.916950 0.973658 -0.000000 1.788808 0.719493
11 -0.000000 -0.000000 -0.173830 0.030217 0.014345
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.001835 0.001646 0.000000 0.000006 0.000004
14 -0.001646 0.001835 -0.000000 0.000006 0.000004
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 -0.197179 0.038880 0.023945
19 0.000000 -0.000000 -0.000381 0.000000 0.000000
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.083059 eV f = 0.0000 <S**2> = 0.2573
-------------------------------------------------------------
1A -> 2A = -0.690640
1A -> 3A = -0.123493
1B -> 2B = 0.690640
1B -> 3B = -0.123493
-------------------------------------------------------------
Excitation n. 2: 10.108969 eV f = 0.0811 <S**2> = 0.2782
-------------------------------------------------------------
1A -> 2A = -0.692415
1A -> 5A = 0.105993
1B -> 2B = -0.692415
1B -> 5B = 0.105993
-------------------------------------------------------------
Excitation n. 3: 12.968399 eV f = 0.0450 <S**2> = 0.9678
-------------------------------------------------------------
1A -> 3A = 0.692479
1B -> 3B = -0.692479
-------------------------------------------------------------
Excitation n. 4: 13.052847 eV f = 0.0000 <S**2> = 0.9689
-------------------------------------------------------------
1A -> 2A = -0.115136
1A -> 3A = 0.690497
1B -> 2B = 0.115136
1B -> 3B = 0.690497
-------------------------------------------------------------
Excitation n. 5: 15.886845 eV f = 0.5177 <S**2> = 0.9275
-------------------------------------------------------------
1A -> 2A = 0.107819
1A -> 4A = 0.339254
1A -> 5A = 0.567722
1A -> 10A = -0.207596
1B -> 2B = 0.107819
1B -> 4B = 0.339254
1B -> 5B = 0.567722
1B -> 10B = 0.207596
-------------------------------------------------------------
Excitation n. 6: 16.165079 eV f = 0.0000 <S**2> = 1.0072
-------------------------------------------------------------
1A -> 6A = 0.669339
1A -> 7A = 0.194784
1B -> 6B = -0.673406
1B -> 7B = 0.180222
1B -> 8B = -0.109607
-------------------------------------------------------------
Excitation n. 7: 16.165079 eV f = 0.0000 <S**2> = 1.0072
-------------------------------------------------------------
1A -> 6A = -0.194784
1A -> 7A = 0.669339
1B -> 6B = 0.180222
1B -> 7B = 0.673406
1B -> 9B = -0.109607
-------------------------------------------------------------
Excitation n. 8: 16.301407 eV f = 0.0000 <S**2> = 0.8805
-------------------------------------------------------------
1A -> 4A = -0.358786
1A -> 5A = -0.561989
1A -> 10A = 0.209442
1B -> 4B = 0.358786
1B -> 5B = 0.561989
1B -> 10B = 0.209442
-------------------------------------------------------------
Excitation n. 9: 16.417421 eV f = 0.7195 <S**2> = 0.9946
-------------------------------------------------------------
1A -> 6A = -0.591465
1A -> 7A = -0.365776
1A -> 9A = -0.100849
1B -> 6B = -0.599258
1B -> 7B = 0.352863
1B -> 8B = -0.107157
-------------------------------------------------------------
Excitation n. 10: 16.417421 eV f = 0.7195 <S**2> = 0.9946
-------------------------------------------------------------
1A -> 6A = 0.365776
1A -> 7A = -0.591465
1A -> 8A = -0.100849
1B -> 6B = 0.352863
1B -> 7B = 0.599258
1B -> 9B = -0.107157
-------------------------------------------------------------
Excitation n. 11: 19.377483 eV f = 0.0143 <S**2> = 0.8852
-------------------------------------------------------------
1A -> 4A = 0.616411
1A -> 5A = -0.339413
1B -> 4B = 0.616411
1B -> 5B = -0.339413
-------------------------------------------------------------
Excitation n. 12: 19.403879 eV f = 0.0000 <S**2> = 0.8836
-------------------------------------------------------------
1A -> 4A = -0.605235
1A -> 5A = 0.358467
1B -> 4B = 0.605235
1B -> 5B = -0.358467
-------------------------------------------------------------
Excitation n. 13: 23.943570 eV f = 0.0000 <S**2> = 1.0053
-------------------------------------------------------------
1A -> 6A = 0.103222
1A -> 8A = 0.383145
1A -> 9A = -0.581294
1B -> 6B = 0.104658
1B -> 8B = -0.599217
1B -> 9B = -0.354459
-------------------------------------------------------------
Excitation n. 14: 23.943570 eV f = 0.0000 <S**2> = 1.0053
-------------------------------------------------------------
1A -> 7A = -0.103222
1A -> 8A = 0.581294
1A -> 9A = 0.383145
1B -> 7B = 0.104658
1B -> 8B = -0.354459
1B -> 9B = 0.599217
-------------------------------------------------------------
Excitation n. 15: 23.953666 eV f = 0.0000 <S**2> = 0.9929
-------------------------------------------------------------
1A -> 6A = -0.109344
1A -> 8A = -0.545879
1A -> 9A = 0.434851
1B -> 6B = 0.109956
1B -> 8B = -0.681270
1B -> 9B = -0.151492
-------------------------------------------------------------
Excitation n. 16: 23.953666 eV f = 0.0000 <S**2> = 0.9929
-------------------------------------------------------------
1A -> 7A = 0.109344
1A -> 8A = -0.434851
1A -> 9A = -0.545879
1B -> 7B = 0.109956
1B -> 8B = -0.151492
1B -> 9B = 0.681270
-------------------------------------------------------------
Excitation n. 17: 25.064601 eV f = 0.0000 <S**2> = 1.0293
-------------------------------------------------------------
1A -> 5A = 0.204717
1A -> 10A = 0.671180
1B -> 5B = -0.204717
1B -> 10B = 0.671180
-------------------------------------------------------------
Excitation n. 18: 25.138538 eV f = 0.0239 <S**2> = 0.9549
-------------------------------------------------------------
1A -> 5A = 0.202288
1A -> 10A = 0.672168
1B -> 5B = 0.202288
1B -> 10B = -0.672168
-------------------------------------------------------------
Excitation n. 19: 33.266614 eV f = 0.0000 <S**2> = 1.0075
-------------------------------------------------------------
1A -> 11A = 0.695129
1A -> 12A = -0.108067
1B -> 11B = -0.695129
1B -> 12B = 0.108067
-------------------------------------------------------------
Excitation n. 20: 33.278204 eV f = 0.0000 <S**2> = 0.9933
-------------------------------------------------------------
1A -> 11A = -0.694352
1A -> 12A = 0.112917
1B -> 11B = -0.694352
1B -> 12B = 0.112917
Thomas-Reiche-Kuhn sum rule = 2.121057
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 17.651 seconds