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sfBSE/output/H2/SF-BSE/h2_sf_bse_66.out

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H2 output
2021-01-19 14:09:55 +01:00
206 significant shell pairs computed in 0.000109 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.866081 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
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 7.0864729705
------------------
Nuclear repulsion energy = 0.1411139228
------------------
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 = 0.769 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9933991335 | -0.6218961525 | 1.000000 |
| 2 | -0.9991590301 | -0.6247534292 | 0.010895 |
| 3 | -0.9997418461 | -0.6251122552 | 0.004431 |
| 4 | -0.9998195251 | -0.6252136955 | 0.001773 |
| 5 | -0.9998309322 | -0.6252518423 | 0.000703 |
| 6 | -0.9998326569 | -0.6252669726 | 0.000278 |
| 7 | -0.9998329200 | -0.6252730098 | 0.000110 |
| 8 | -0.9998329603 | -0.6252754147 | 0.000043 |
| 9 | -0.9998329665 | -0.6252763706 | 0.000017 |
| 10 | -0.9998329674 | -0.6252767499 | 0.000007 |
| 11 | -0.9998329676 | -0.6252769002 | 0.000003 |
| 12 | -0.9998329676 | -0.6252769597 | 0.000001 |
| 13 | -0.9998329676 | -0.6252769832 | 0.000000 |
| 14 | -0.9998329676 | -0.6252769926 | 0.000000 |
| 15 | -0.9998329676 | -0.6252769963 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2819648554 au
One-electron a energy: -1.2819648554 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0005119782 au
Kinetic a energy: 1.0005119782 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2824768336 au
Potential a energy: -2.2824768336 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1410179650 au
Two-electron aa energy: 0.1410179650 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7662949613 au
Hartree aa energy: 0.7662949613 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6252769963 au
Exchange a energy: -0.6252769963 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1409468904 au
Nuclear repulsion: 0.1411139228 au
UHF energy: -0.9998329676 au
-------------------------------------------------
UHF HOMO a energy: -13.499146 eV
UHF LUMO a energy: 5.970501 eV
UHF HOMOa-LUMOa gap: 19.469647 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.895197 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.70957699 0.72030669 0.00257513 0.09168378 -0.03444108
2 -0.00349084 -0.00349044 0.14802576 0.18760649 0.01359329
3 -0.00644208 -0.00444420 -1.65270397 -1.96641736 -0.22583365
4 -0.00281935 -0.00097960 1.27178420 1.53431533 0.24711436
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00005460 -0.00008545 0.06025814 -0.08160616 -0.54715510
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00002491 0.00013288 -0.21712835 0.29402777 1.97678899
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00046051 -0.00054892 0.11412967 -0.16045285 -1.06797200
14 0.00051441 0.00050541 0.01575458 0.01752992 0.00167330
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00051441 0.00050541 0.01575458 0.01752992 0.00167330
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00053264 0.00048772 0.01511248 0.01828011 0.00237916
20 0.00079253 0.00056346 0.17392133 0.20986197 0.02024794
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00079253 0.00056346 0.17392133 0.20986197 0.02024794
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00078897 0.00056205 0.17742825 0.20561931 0.01751821
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00002486 -0.00004432 0.03931186 -0.05311713 -0.35723533
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 0.00002486 -0.00004432 0.03931186 -0.05311713 -0.35723533
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00005474 -0.00009811 0.08802580 -0.11890612 -0.79898139
36 0.70957787 -0.72030561 0.00257497 -0.09168367 -0.03444100
37 -0.00349086 0.00349044 0.14802577 -0.18760648 0.01359320
38 -0.00644214 0.00444431 -1.65270405 1.96641732 -0.22583274
39 -0.00281915 0.00097935 1.27178425 -1.53431533 0.24711355
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00005462 -0.00008541 -0.06025812 -0.08160628 0.54715561
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00002501 0.00013274 0.21712831 0.29402820 -1.97679083
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00046060 -0.00054881 -0.11412965 -0.16045309 1.06797317
49 0.00051441 -0.00050541 0.01575458 -0.01752992 0.00167330
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00051441 -0.00050541 0.01575458 -0.01752992 0.00167330
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00053265 -0.00048772 0.01511248 -0.01828011 0.00237915
55 0.00079253 -0.00056347 0.17392134 -0.20986196 0.02024785
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00079253 -0.00056347 0.17392134 -0.20986196 0.02024785
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00078897 -0.00056206 0.17742825 -0.20561930 0.01751813
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00002488 -0.00004429 -0.03931185 -0.05311721 0.35723566
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 -0.00002488 -0.00004429 -0.03931185 -0.05311721 0.35723566
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00005478 -0.00009805 -0.08802579 -0.11890629 0.79898212
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08642382
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02074424
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.27184346
4 0.00000000 0.00000000 0.00000000 0.00000000 0.38877411
5 -0.52025234 0.02745894 0.51285771 -0.00320183 0.00000000
6 -0.02745894 -0.52025234 0.00320183 0.51285771 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.46052842
8 1.87817294 -0.09913003 -1.85112312 0.01155679 0.00000000
9 0.09913003 1.87817294 -0.01155679 -1.85112312 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.65986950
11 -1.05931759 0.05591082 1.05699499 -0.00659895 0.00000000
12 -0.05591082 -1.05931759 0.00659895 1.05699499 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.02478142
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00068868
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00007662 -0.00000404 0.00007221 -0.00000045 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00068868
18 0.00000404 0.00007662 0.00000045 0.00007221 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00218893
20 0.00000000 0.00000000 0.00000000 0.00000000 0.01978331
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00032113 0.00001695 -0.00029891 0.00000187 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.01978331
24 -0.00001695 -0.00032113 -0.00000187 -0.00029891 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01303696
26 -0.75743301 0.03997734 0.74602716 -0.00465754 0.00000000
27 -0.01787841 -0.33873434 0.00208292 0.33363349 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.29808641
29 -0.33873434 0.01787841 0.33363349 -0.00208292 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.33875218 0.01787935 0.33361655 -0.00208281 0.00000000
32 -0.03997734 -0.75743301 0.00465754 0.74602716 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.29808641
34 -0.01787935 -0.33875218 0.00208281 0.33361655 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.66621260
36 0.00000000 0.00000000 0.00000000 0.00000000 0.08642392
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02074427
38 0.00000000 0.00000000 0.00000000 0.00000000 0.27184381
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.38877442
40 -0.52026024 0.02745935 -0.51284962 0.00320178 0.00000000
41 -0.02745935 -0.52026024 -0.00320178 -0.51284962 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.46052773
43 1.87820143 -0.09913153 1.85109391 -0.01155661 0.00000000
44 0.09913153 1.87820143 0.01155661 1.85109391 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.65986701
46 -1.05933390 0.05591168 -1.05697856 0.00659885 0.00000000
47 -0.05591168 -1.05933390 -0.00659885 -1.05697856 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.02478012
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068868
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00007661 0.00000404 0.00007221 -0.00000045 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068868
53 -0.00000404 -0.00007661 0.00000045 0.00007221 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218893
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.01978335
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00032113 -0.00001695 -0.00029892 0.00000187 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.01978335
59 0.00001695 0.00032113 -0.00000187 -0.00029892 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01303698
61 -0.75744450 0.03997795 -0.74601539 0.00465747 0.00000000
62 -0.01787868 -0.33873948 -0.00208288 -0.33362822 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.29808596
64 -0.33873948 0.01787868 -0.33362822 0.00208288 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.33875732 0.01787962 -0.33361128 0.00208278 0.00000000
67 -0.03997795 -0.75744450 -0.00465747 -0.74601539 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.29808596
69 -0.01787962 -0.33875732 -0.00208278 -0.33361128 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66621160
11 12 13 14 15
1 2.05482020 2.04644606 -0.07554531 0.00000000 0.00000000
2 0.94715370 0.91496576 -0.06055553 0.00000000 0.00000000
3 -4.89883964 -4.72343276 0.27375326 0.00000000 0.00000000
4 0.62687063 0.42720791 -0.09654724 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.58877888 -0.13356043
6 0.00000000 0.00000000 0.00000000 -0.13356043 1.58877888
7 -0.01115690 -0.01176370 1.59835692 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.03149064 0.50703626
9 0.00000000 0.00000000 0.00000000 0.50703626 -6.03149064
10 0.04711946 0.03921198 -6.05634943 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.14810397 -0.09651517
12 0.00000000 0.00000000 0.00000000 -0.09651517 1.14810397
13 0.07527027 -0.06305100 1.12824044 0.00000000 0.00000000
14 0.04160119 0.04371530 -0.00035018 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00043458 0.00003653
17 0.04160119 0.04371530 -0.00035018 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00003653 -0.00043458
19 0.04542785 0.04097083 -0.00377188 0.00000000 0.00000000
20 0.70260449 0.67466545 -0.03868713 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00275301 -0.00023143
23 0.70260449 0.67466545 -0.03868713 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00023143 0.00275301
25 0.68136136 0.69022440 -0.01774116 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.34838554 -0.19741664
27 0.00000000 0.00000000 0.00000000 -0.08828741 1.05022994
28 -0.00845120 -0.00739009 1.05819858 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.05022994 -0.08828741
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.05026029 -0.08828996
32 0.00000000 0.00000000 0.00000000 -0.19741664 2.34838554
33 -0.00845120 -0.00739009 1.05819858 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.08828996 1.05026029
35 -0.01947445 -0.01612539 2.36649032 0.00000000 0.00000000
36 -2.05484091 2.04642531 -0.07554520 0.00000000 0.00000000
37 -0.94716296 0.91495618 -0.06055542 0.00000000 0.00000000
38 4.89888735 -4.72338317 0.27375279 0.00000000 0.00000000
39 -0.62687495 0.42720157 -0.09654705 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.58879442 -0.13356174
41 0.00000000 0.00000000 0.00000000 -0.13356174 1.58879442
42 -0.01115706 0.01176358 -1.59835822 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 6.03154970 0.50704123
44 0.00000000 0.00000000 0.00000000 0.50704123 -6.03154970
45 0.04712001 -0.03921149 6.05635444 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.14811530 -0.09651612
47 0.00000000 0.00000000 0.00000000 -0.09651612 1.14811530
48 0.07526959 0.06305177 -1.12824147 0.00000000 0.00000000
49 -0.04160163 0.04371487 -0.00035018 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00043458 -0.00003653
52 -0.04160163 0.04371487 -0.00035018 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00003653 0.00043458
54 -0.04542827 0.04097037 -0.00377188 0.00000000 0.00000000
55 -0.70261130 0.67465833 -0.03868706 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00275302 0.00023143
58 -0.70261130 0.67465833 -0.03868706 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00023143 -0.00275302
60 -0.68136831 0.69021749 -0.01774109 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.34840851 -0.19741857
62 0.00000000 0.00000000 0.00000000 -0.08828827 1.05024021
63 -0.00845130 0.00739000 -1.05819944 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.05024021 -0.08828827
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.05027055 -0.08829082
67 0.00000000 0.00000000 0.00000000 -0.19741857 2.34840851
68 -0.00845130 0.00739000 -1.05819944 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.08829082 1.05027055
70 -0.01947468 0.01612519 -2.36649225 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.08126991 0.00000000 0.00000000
2 0.00000000 0.00000000 0.11619488 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.40661135 0.00000000 0.00000000
4 0.00000000 0.00000000 0.18531243 0.00000000 0.00000000
5 -1.59264880 -0.01783910 0.00000000 0.00044861 -0.00534902
6 -0.01783910 1.59264880 0.00000000 0.00534902 0.00044861
7 0.00000000 0.00000000 1.58504776 0.00000000 0.00000000
8 6.04930666 0.06775767 0.00000000 -0.00173842 0.02072806
9 0.06775767 -6.04930666 0.00000000 -0.02072806 -0.00173842
10 0.00000000 0.00000000 -6.03953134 0.00000000 0.00000000
11 -1.15844980 -0.01297568 0.00000000 0.00038893 -0.00463744
12 -0.01297568 1.15844980 0.00000000 0.00463744 0.00038893
13 0.00000000 0.00000000 1.20888182 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00457010 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00046048 -0.00000516 0.00000000 0.00867813 -0.10347371
17 0.00000000 0.00000000 -0.00457010 0.00000000 0.00000000
18 -0.00000516 0.00046048 0.00000000 0.10347371 0.00867813
19 0.00000000 0.00000000 0.00969539 0.00000000 0.00000000
20 0.00000000 0.00000000 0.07194623 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00296035 0.00003316 0.00000000 -0.06370451 0.75958111
23 0.00000000 0.00000000 0.07194623 0.00000000 0.00000000
24 0.00003316 -0.00296035 0.00000000 -0.75958111 -0.06370451
25 0.00000000 0.00000000 -0.02333951 0.00000000 0.00000000
26 -2.35307032 -0.02635650 0.00000000 0.00065230 -0.00777766
27 -0.01178699 1.05232504 0.00000000 0.00347828 0.00029172
28 0.00000000 0.00000000 1.04457128 0.00000000 0.00000000
29 -1.05232504 -0.01178699 0.00000000 0.00029172 -0.00347828
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.05229308 -0.01178663 0.00000000 0.00029104 -0.00347022
32 -0.02635650 2.35307032 0.00000000 0.00777766 0.00065230
33 0.00000000 0.00000000 1.04457128 0.00000000 0.00000000
34 -0.01178663 1.05229308 0.00000000 0.00347022 0.00029104
35 0.00000000 0.00000000 2.33499921 0.00000000 0.00000000
36 0.00000000 0.00000000 -0.08126997 0.00000000 0.00000000
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43 6.42665005 -0.39109919 0.00000000 0.00000000 0.00000000
44 0.39109919 6.42665005 0.00000000 0.00000000 0.00000000
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47 -0.02904032 -0.47719852 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.51339547 0.05424553 0.08433702
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51 -0.00029492 0.00001795 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.08719638 3.50508099 -3.51711485
53 -0.00001795 -0.00029492 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.09725582 3.51302781 -3.50703763
55 0.00000000 0.00000000 -0.14367194 3.27371596 -3.28078176
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00023569 -0.00001434 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.14367194 3.27371596 -3.28078176
59 0.00001434 0.00023569 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.15234530 3.25964186 -3.29834857
61 -3.60138838 0.21916552 0.00000000 0.00000000 0.00000000
62 -0.09801380 -1.61058984 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.62952631 0.03689182 0.06909078
64 -1.61058984 0.09801380 0.00000000 0.00000000 0.00000000
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66 -1.61062443 0.09801590 0.00000000 0.00000000 0.00000000
67 -0.21916552 -3.60138838 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.62952631 0.03689182 0.06909078
69 -0.09801590 -1.61062443 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.64515827 0.08483919 0.15739142
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49374401 -0.53517840 0.08161450 -0.02397822 0.02621154
2 0.01446908 -0.01400199 -0.23561416 -0.27394945 -0.03753807
3 -0.54821485 0.54949562 1.93840837 2.26500048 0.35631554
4 0.59616849 -0.63935285 -1.14173539 -1.42576852 -0.28131605
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00974306 0.01348618 -0.08042454 0.09778591 0.59134119
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.03521975 -0.04883340 0.29272127 -0.35593458 -2.15382558
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01740539 0.02319260 -0.14438139 0.18215475 1.10168530
14 0.00637280 -0.00612936 -0.01690405 -0.01883337 -0.00258814
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00637280 -0.00612936 -0.01690405 -0.01883337 -0.00258814
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19 0.00625434 -0.00629065 -0.01619099 -0.01962411 -0.00326750
20 0.05557254 -0.05560731 -0.21048660 -0.24787547 -0.03502973
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23 0.05557254 -0.05560731 -0.21048660 -0.24787547 -0.03502973
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25 0.05630674 -0.05467001 -0.21407776 -0.24371249 -0.03246065
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 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
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6 7 8 9 10
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31 0.24254506 -0.27929418 0.03807284 -0.36224030 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.06948561
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43 -1.35359705 1.55868673 0.21266077 -2.02334016 0.00000000
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46 0.72010188 -0.82920781 -0.11441950 1.08863321 0.00000000
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69 0.27929709 0.24254760 -0.36223633 -0.03807242 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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64 -0.00020885 0.00005174 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
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33 -0.00000380 0.00000000 0.00000000 -0.00084014 0.00499675
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38 0.00000000 0.00000000 0.00000000 -0.03906550 -0.04482877
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46 0.00000000 -0.00004148 -0.00042505 0.00000000 0.00000000
47 0.00000000 0.00042505 -0.00004148 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00156290 0.00894929
49 0.61791567 0.00000000 -0.00000000 0.43477689 -0.42974826
50 0.05381387 -0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000000 -0.08357465 -0.85634346 0.00000000 0.00000000
52 -0.61791567 0.00000000 0.00000000 0.43477689 -0.42974826
53 -0.00000000 0.85634346 -0.08357465 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00000000 -0.86308909 0.86777516
55 -0.29968497 0.00000000 0.00000000 -0.21154597 0.20732340
56 -0.02609937 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.04053335 0.41532292 0.00000000 0.00000000
58 0.29968497 0.00000000 0.00000000 -0.21154597 0.20732340
59 0.00000000 -0.41532292 0.04053335 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.41823020 -0.42260682
61 0.00000000 -0.00005351 -0.00054828 0.00000000 0.00000000
62 0.00000000 0.00024520 -0.00002393 0.00000000 0.00000000
63 0.00000274 0.00000000 0.00000000 0.00083866 0.00499698
64 0.00000000 -0.00002393 -0.00024520 0.00000000 0.00000000
65 0.00000024 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00002458 -0.00025189 0.00000000 0.00000000
67 0.00000000 0.00054828 -0.00005351 0.00000000 0.00000000
68 -0.00000274 0.00000000 0.00000000 0.00083866 0.00499698
69 0.00000000 0.00025189 -0.00002458 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00167645 0.01150956
61 62 63 64 65
1 -10.14691682 10.21946791 -2.86873930 0.00000000 0.00000000
2 2.30251678 -2.30428310 0.62563490 0.00000000 0.00000000
3 6.66859421 -6.75097810 1.94229695 0.00000000 0.00000000
4 2.71367816 -2.68827585 0.73854835 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.93754785 -0.18659395
6 0.00000000 0.00000000 0.00000000 -0.18659395 0.93754785
7 -0.22615753 -0.19310155 0.89553552 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.24960032 1.24381664
9 0.00000000 0.00000000 0.00000000 1.24381664 -6.24960032
10 1.62124467 1.39373847 -6.04661743 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.46083372 -0.09171669
12 0.00000000 0.00000000 0.00000000 -0.09171669 0.46083372
13 -0.09894178 -0.08163118 0.44093916 0.00000000 0.00000000
14 0.40509623 -0.40319378 0.11743004 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00028693 -0.00005711
17 0.40509623 -0.40319378 0.11743004 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00005711 0.00028693
19 0.39321793 -0.41589577 0.11706396 0.00000000 0.00000000
20 -0.65915237 0.65900999 -0.19497373 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00022817 0.00004541
23 -0.65915237 0.65900999 -0.19497373 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00004541 -0.00022817
25 -0.64843807 0.67059082 -0.19419210 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -3.50743696 -0.69806199
27 0.00000000 0.00000000 0.00000000 -0.31218281 1.56857350
28 -0.41476081 -0.35747480 1.52137359 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.56857350 -0.31218281
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.56853994 -0.31217614
32 0.00000000 0.00000000 0.00000000 -0.69806199 3.50743696
33 -0.41476081 -0.35747480 1.52137359 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.31217614 1.56853994
35 -0.92554266 -0.79726700 3.40213085 0.00000000 0.00000000
36 -10.14843902 -10.21797444 -2.86868016 0.00000000 0.00000000
37 2.30285989 2.30394407 0.62562179 0.00000000 0.00000000
38 6.66960003 6.74999690 1.94225742 0.00000000 0.00000000
39 2.71407847 2.68787629 0.73853303 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.93760064 -0.18660446
41 0.00000000 0.00000000 0.00000000 -0.18660446 0.93760064
42 0.22613065 -0.19313952 -0.89553856 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 6.24995064 1.24388636
44 0.00000000 0.00000000 0.00000000 1.24388636 -6.24995064
45 -1.62104918 1.39400877 6.04663601 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.46085970 -0.09172186
47 0.00000000 0.00000000 0.00000000 -0.09172186 0.46085970
48 0.09893056 -0.08164803 -0.44094076 0.00000000 0.00000000
49 0.40515630 0.40313418 0.11742768 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00028691 0.00005710
52 0.40515630 0.40313418 0.11742768 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00005710 -0.00028691
54 0.39327992 0.41583792 0.11706149 0.00000000 0.00000000
55 -0.65925057 -0.65891303 -0.19496985 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00022815 -0.00004541
58 -0.65925057 -0.65891303 -0.19496985 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00004541 0.00022815
60 -0.64853802 -0.67049544 -0.19418812 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -3.50763339 -0.69810109
62 0.00000000 0.00000000 0.00000000 -0.31220030 1.56866134
63 0.41471058 -0.35754382 -1.52137816 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.56866134 -0.31220030
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.56862779 -0.31219362
67 0.00000000 0.00000000 0.00000000 -0.69810109 3.50763339
68 0.41471058 -0.35754382 -1.52137816 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.31219362 1.56862779
70 0.92543066 -0.79742106 -3.40214108 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 -0.00000000 -2.38870567 54.11787827 54.25192814
2 0.00000000 0.00000000 0.47408761 -26.23849502 -26.27784469
3 0.00000000 0.00000000 1.69589227 -31.86989726 -32.04402914
4 0.00000000 0.00000000 0.56891457 -15.26159080 -15.18446759
5 0.96149541 -0.07125197 0.00000000 0.00000000 0.00000000
6 0.07125197 0.96149541 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.00623019 -0.05312106 0.09564579
8 -6.38307454 0.47302007 0.00000000 0.00000000 0.00000000
9 -0.47302007 -6.38307453 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 6.45885149 0.19617530 -0.35561916
11 0.47333140 -0.03507640 0.00000000 0.00000000 0.00000000
12 0.03507640 0.47333140 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.50651918 -0.05424057 0.08432364
14 0.00000000 0.00000000 0.10539523 3.50497805 3.51702828
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00029064 0.00002154 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.10539523 3.50497805 3.51702828
18 -0.00002154 -0.00029064 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.11590811 3.51292947 3.50694659
20 0.00000000 0.00000000 -0.17159580 3.27346816 3.28055040
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00023161 -0.00001716 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.17159580 3.27346816 3.28055040
24 0.00001716 0.00023161 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.18068083 3.25939232 3.29811631
26 3.57915402 -0.26523452 0.00000000 0.00000000 0.00000000
27 0.11861648 1.60064634 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.60654107 -0.03689035 0.06908608
29 1.60064634 -0.11861648 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.60067996 -0.11861897 0.00000000 0.00000000 0.00000000
32 0.26523452 3.57915402 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.60654107 -0.03689035 0.06908608
34 0.11861897 1.60067996 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.59383312 -0.08483677 0.15738092
36 0.00000000 0.00000000 2.38869878 54.11798939 -54.25181731
37 0.00000000 0.00000000 -0.47408597 -26.23854884 26.27779095
38 0.00000000 0.00000000 -1.69588798 -31.86996290 32.04396388
39 0.00000000 0.00000000 -0.56891261 -15.26162190 15.18443633
40 -0.96144226 0.07124803 0.00000000 0.00000000 0.00000000
41 -0.07124803 -0.96144226 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.00622632 0.05312087 0.09564589
43 6.38272013 -0.47299381 0.00000000 0.00000000 0.00000000
44 0.47299381 6.38272013 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 6.45882507 -0.19617458 -0.35561955
46 -0.47330527 0.03507446 0.00000000 0.00000000 0.00000000
47 -0.03507446 -0.47330527 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.50651729 0.05424040 0.08432375
49 0.00000000 0.00000000 -0.10539496 3.50498526 -3.51702110
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00029066 0.00002154 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.10539496 3.50498526 -3.51702110
53 -0.00002154 -0.00029066 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11590786 3.51293665 -3.50693940
55 0.00000000 0.00000000 0.17159539 3.27347488 -3.28054369
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00023163 -0.00001716 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17159539 3.27347488 -3.28054369
59 0.00001716 0.00023163 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.18068044 3.25939908 -3.29810963
61 -3.57895511 0.26521978 0.00000000 0.00000000 0.00000000
62 -0.11860989 -1.60055738 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.60653441 0.03689022 0.06908616
64 -1.60055738 0.11860989 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.60059101 0.11861238 0.00000000 0.00000000 0.00000000
67 -0.26521978 -3.57895511 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.60653441 0.03689022 0.06908616
69 -0.11861238 -1.60059101 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -3.59381822 0.08483645 0.15738109
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50384445
2 -0.49608447
3 0.21941186
4 0.26441613
5 0.45857102
6 0.47571324
7 0.47571324
8 0.48102726
9 0.48102726
10 0.52364346
11 1.12508810
12 1.12964864
13 1.78758630
14 1.82122879
15 1.82122879
16 1.82996410
17 1.82996410
18 1.88907666
19 2.06816382
20 2.06816382
21 2.06820597
22 2.06820597
23 2.06820791
24 2.06820791
25 2.06823687
26 2.06823687
27 2.06946744
28 2.07228785
29 3.05595591
30 3.06098864
31 4.39195159
32 4.42641439
33 4.42641439
34 4.43536934
35 4.43536934
36 4.49599880
37 6.05511425
38 6.05511425
39 6.05511512
40 6.05511512
41 6.05511822
42 6.05511822
43 6.05511840
44 6.05511840
45 6.05512315
46 6.05512315
47 6.05512331
48 6.05512331
49 6.05516511
50 6.05520727
51 8.12098219
52 8.12098219
53 8.12099899
54 8.12099899
55 8.12099990
56 8.12099990
57 8.12100736
58 8.12100736
59 8.12167828
60 8.12249058
61 9.63782977
62 9.63960997
63 9.68202398
64 9.69812741
65 9.69812741
66 9.70253327
67 9.70253327
68 9.73560280
69 22.38331039
70 22.47465875
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03289787
2 0.06147329
3 0.34233233
4 0.36431733
5 0.52475673
6 0.54193285
7 0.54193285
8 0.54749541
9 0.54749541
10 0.59310376
11 1.22013209
12 1.22449367
13 1.85754881
14 1.89026297
15 1.89026297
16 1.89876786
17 1.89876786
18 1.95617276
19 2.11298105
20 2.11298105
21 2.11301096
22 2.11301096
23 2.11301249
24 2.11301249
25 2.11302753
26 2.11302753
27 2.11434010
28 2.11716279
29 3.13161969
30 3.13666231
31 4.44082894
32 4.47470975
33 4.47470975
34 4.48351176
35 4.48351176
36 4.54317663
37 6.08683350
38 6.08683350
39 6.08683367
40 6.08683367
41 6.08683736
42 6.08683736
43 6.08683753
44 6.08683753
45 6.08684295
46 6.08684295
47 6.08684312
48 6.08684312
49 6.08688467
50 6.08692414
51 8.16515113
52 8.16515113
53 8.16516654
54 8.16516654
55 8.16516729
56 8.16516729
57 8.16517330
58 8.16517330
59 8.16584787
60 8.16664343
61 9.69896512
62 9.70071386
63 9.72613345
64 9.74122068
65 9.74122068
66 9.74557714
67 9.74557714
68 9.77912521
69 22.39532135
70 22.48669409
Total CPU time for UHF = 1.346 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.961 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.732959 | 19.944830 |
| 2 | 0.738344 | 20.091362 |
| 3 | 0.792002 | 21.551461 |
| 4 | 0.797013 | 21.687827 |
| 5 | 0.974620 | 26.520759 |
| 6 | 0.977664 | 26.603580 |
| 7 | 0.977664 | 26.603580 |
| 8 | 0.978329 | 26.621692 |
| 9 | 0.978329 | 26.621692 |
| 10 | 0.982855 | 26.744844 |
| 11 | 1.040290 | 28.307724 |
| 12 | 1.040290 | 28.307724 |
| 13 | 1.044272 | 28.416077 |
| 14 | 1.044272 | 28.416077 |
| 15 | 1.067627 | 29.051603 |
| 16 | 1.068084 | 29.064039 |
| 17 | 1.627440 | 44.284897 |
| 18 | 1.627759 | 44.293577 |
| 19 | 1.704127 | 46.371658 |
| 20 | 1.704470 | 46.381003 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.710306 0.895197| 0.015322 -0.687951| 0.964730 0.984202| -13.695524 0.218114|
| 2| -13.499146 1.672773| 0.008423 -0.817520| 0.964427 0.981032| -13.491022 0.870760|
| 3| 5.970501 9.315337| -0.149981 -1.051961| 0.994178 0.968102| 5.821393 8.296932|
| 4| 7.195129 9.913579| -0.136550 -0.905317| 0.994901 0.971632| 7.059275 9.033945|
| 5| 12.478353 14.279358| -0.270018 -0.563087| 0.991144 0.978282| 12.210727 13.728500|
| 6| 12.944817 14.746744| -0.281109 -0.562647| 0.990900 0.978946| 12.666266 14.195943|
| 7| 12.944817 14.746744| -0.281109 -0.562647| 0.990900 0.978946| 12.666266 14.195943|
| 8| 13.089418 14.898109| -0.285589 -0.569647| 0.990751 0.978602| 12.806471 14.340651|
| 9| 13.089418 14.898109| -0.285589 -0.569647| 0.990751 0.978602| 12.806471 14.340651|
| 10| 14.249064 16.139175| -0.324000 -0.656974| 0.989393 0.971804| 13.928501 15.500725|
| 11| 30.615206 33.201485| -0.544243 -0.442655| 0.816144 0.614955| 30.171026 32.929272|
| 12| 30.739305 33.320170| -0.565288 -0.487467| 0.833519 0.646181| 30.268127 33.005178|
| 13| 48.642701 50.546478| -0.782424 -0.943933| 0.944439 0.928772| 47.903750 49.669779|
| 14| 49.558160 51.436675| -0.837791 -1.028533| 0.949013 0.933201| 48.763085 50.476847|
| 15| 49.558160 51.436675| -0.837791 -1.028533| 0.949013 0.933201| 48.763085 50.476847|
| 16| 49.795859 51.668105| -0.850821 -1.046016| 0.947817 0.932071| 48.989436 50.693144|
| 17| 49.795859 51.668105| -0.850821 -1.046016| 0.947817 0.932071| 48.989436 50.693144|
| 18| 51.404394 53.230172| -0.969670 -1.325753| 0.797937 0.632504| 50.630658 52.391628|
| 19| 56.277604 57.497143| -0.569323 -0.660139| 0.941382 0.945108| 55.741654 56.873241|
| 20| 56.277604 57.497143| -0.569323 -0.660139| 0.941382 0.945108| 55.741654 56.873241|
| 21| 56.278751 57.497957| -0.556102 -0.656055| 0.955813 0.951051| 55.747222 56.874015|
| 22| 56.278751 57.497957| -0.556102 -0.656055| 0.955813 0.951051| 55.747222 56.874015|
| 23| 56.278804 57.497998| -0.555689 -0.655610| 0.955787 0.951021| 55.747684 56.874500|
| 24| 56.278804 57.497998| -0.555689 -0.655610| 0.955787 0.951021| 55.747684 56.874500|
| 25| 56.279592 57.498408| -0.563104 -0.655137| 0.942742 0.945336| 55.748730 56.879083|
| 26| 56.279592 57.498408| -0.563104 -0.655137| 0.942742 0.945336| 55.748730 56.879083|
| 27| 56.313077 57.534125| -0.584031 -0.661884| 0.910025 0.939378| 55.781594 56.912365|
| 28| 56.389825 57.610934| -0.574712 -0.660002| 0.920761 0.940267| 55.860653 56.990356|
| 29| 83.156796 85.215712| 0.474925 0.314440| 0.708861 0.710356| 83.493452 85.439077|
| 30| 83.293744 85.352929| 0.487637 0.312477| 0.706517 0.704615| 83.638267 85.573105|
| 31| 119.511090 120.841110| -0.611003 -0.643661| 0.859943 0.886710| 118.985663 120.270370|
| 32| 120.448871 121.763054| -0.711165 -0.716234| 0.765217 0.791931| 119.904675 121.195847|
| 33| 120.448871 121.763054| -0.711165 -0.716234| 0.765217 0.791931| 119.904675 121.195847|
| 34| 120.692547 122.002569| -0.671713 -0.756799| 0.730894 0.839251| 120.201596 121.367425|
| 35| 120.692547 122.002569| -0.671713 -0.756799| 0.730894 0.839251| 120.201596 121.367425|
| 36| 122.342359 123.626133| -0.754304 -0.808566| 0.799729 0.811984| 121.739120 122.969590|
| 37| 164.768051 165.631176| -0.760209 -0.798588| 0.959859 0.957871| 164.038358 164.866232|
| 38| 164.768051 165.631176| -0.760209 -0.798588| 0.959859 0.957871| 164.038358 164.866232|
| 39| 164.768075 165.631181| -0.760265 -0.798587| 0.959828 0.957871| 164.038352 164.866237|
| 40| 164.768075 165.631181| -0.760265 -0.798587| 0.959828 0.957871| 164.038352 164.866237|
| 41| 164.768159 165.631281| -0.760610 -0.799017| 0.960092 0.957970| 164.037904 164.865847|
| 42| 164.768159 165.631281| -0.760610 -0.799017| 0.960092 0.957970| 164.037904 164.865847|
| 43| 164.768164 165.631286| -0.760611 -0.799016| 0.960092 0.957970| 164.037908 164.865852|
| 44| 164.768164 165.631286| -0.760611 -0.799016| 0.960092 0.957970| 164.037908 164.865852|
| 45| 164.768294 165.631433| -0.760854 -0.799280| 0.960117 0.957997| 164.037785 164.865725|
| 46| 164.768294 165.631433| -0.760854 -0.799280| 0.960117 0.957997| 164.037785 164.865725|
| 47| 164.768298 165.631438| -0.760854 -0.799280| 0.960117 0.957997| 164.037789 164.865730|
| 48| 164.768298 165.631438| -0.760854 -0.799280| 0.960117 0.957997| 164.037789 164.865730|
| 49| 164.769435 165.632568| -0.759759 -0.798315| 0.959694 0.957804| 164.040299 164.867939|
| 50| 164.770582 165.633642| -0.759873 -0.798415| 0.959705 0.957823| 164.041328 164.868902|
| 51| 220.983181 222.185079| -2.220932 -2.314782| 0.866883 0.859950| 219.057892 220.194481|
| 52| 220.983181 222.185079| -2.220932 -2.314782| 0.866883 0.859950| 219.057892 220.194481|
| 53| 220.983638 222.185499| -2.228018 -2.322270| 0.867502 0.860960| 219.050828 220.186116|
| 54| 220.983638 222.185499| -2.228018 -2.322270| 0.867502 0.860960| 219.050828 220.186116|
| 55| 220.983663 222.185519| -2.228006 -2.322258| 0.867502 0.860960| 219.050864 220.186148|
| 56| 220.983663 222.185519| -2.228006 -2.322258| 0.867502 0.860960| 219.050864 220.186148|
| 57| 220.983866 222.185683| -2.220928 -2.314781| 0.866900 0.859983| 219.058543 220.195010|
| 58| 220.983866 222.185683| -2.220928 -2.314781| 0.866900 0.859983| 219.058543 220.195010|
| 59| 221.002123 222.204039| -2.222945 -2.312639| 0.851124 0.838249| 219.110120 220.265471|
| 60| 221.024227 222.225687| -2.222906 -2.313663| 0.861277 0.844962| 219.109687 220.270729|
| 61| 262.258706 263.922284| -2.726158 -2.805477| 0.890348 0.889447| 259.831477 261.426960|
| 62| 262.307148 263.969870| -2.725583 -2.844429| 0.889517 0.887132| 259.882697 261.446485|
| 63| 263.461292 264.661572| -1.695716 -1.827273| 0.929283 0.923522| 261.885493 262.974045|
| 64| 263.899489 265.072116| -1.698835 -1.766592| 0.929111 0.925911| 262.321083 263.436409|
| 65| 263.899489 265.072116| -1.698835 -1.766592| 0.929111 0.925911| 262.321083 263.436409|
| 66| 264.019378 265.190662| -1.707221 -1.775252| 0.928531 0.925304| 262.434170 263.548013|
| 67| 264.019378 265.190662| -1.707221 -1.775252| 0.928531 0.925304| 262.434170 263.548013|
| 68| 264.919246 266.103551| -1.806774 -1.902492| 0.916908 0.913711| 263.262600 264.365223|
| 69| 609.080899 609.407734| -0.937810 -0.941527| 0.967399 0.967147| 608.173664 608.497139|
| 70| 611.566615 611.894113| -1.033534 -1.038032| 0.960368 0.960042| 610.574042 610.897558|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.218114 eV
UG0W0 HOMO-LUMO gap : 0.218114 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028120 au
RPA@UG0W0 correlation energy: -0.028287 au
GM@UG0W0 total energy : -1.053976 au
GM@UG0W0 correlation energy: -0.054143 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.024037 | 0.654072 |
| 2 | 0.024166 | 0.657585 |
| 3 | 0.371472 | 10.108260 |
| 4 | 0.371718 | 10.114963 |
| 5 | 0.455817 | 12.403405 |
| 6 | 0.456089 | 12.410820 |
| 7 | 0.582841 | 15.859900 |
| 8 | 0.584134 | 15.895083 |
| 9 | 0.598522 | 16.286601 |
| 10 | 0.598522 | 16.286601 |
| 11 | 0.598651 | 16.290126 |
| 12 | 0.598651 | 16.290126 |
| 13 | 0.708635 | 19.282943 |
| 14 | 0.709670 | 19.311104 |
| 15 | 0.883437 | 24.039538 |
| 16 | 0.884824 | 24.077280 |
| 17 | 0.885925 | 24.107243 |
| 18 | 0.885925 | 24.107243 |
| 19 | 0.886078 | 24.111420 |
| 20 | 0.886078 | 24.111420 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.654072 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = 0.634503
1A -> 4B = -0.260658
2A -> 1B = -0.651614
2A -> 3B = -0.309051
-------------------------------------------------------------
Excitation n. 2: 0.657585 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = -0.635254
1A -> 3B = -0.303078
2A -> 2B = 0.651567
2A -> 4B = -0.265642
-------------------------------------------------------------
Excitation n. 3: 10.108260 eV f = 0.0000 <S**2> = 0.2960
-------------------------------------------------------------
1A -> 2B = -0.618099
1A -> 4B = 0.135805
2A -> 1B = -0.747651
2A -> 3B = 0.185033
-------------------------------------------------------------
Excitation n. 4: 10.114963 eV f = 0.0000 <S**2> = 0.2832
-------------------------------------------------------------
1A -> 1B = -0.758975
1A -> 3B = 0.159505
2A -> 2B = -0.614449
2A -> 4B = 0.118584
-------------------------------------------------------------
Excitation n. 5: 12.403405 eV f = 0.0000 <S**2> = 0.9420
-------------------------------------------------------------
1A -> 1B = 0.128842
1A -> 3B = -0.651590
1A -> 5B = -0.105901
2A -> 2B = -0.438669
2A -> 4B = -0.578830
-------------------------------------------------------------
Excitation n. 6: 12.410820 eV f = 0.0000 <S**2> = 0.9184
-------------------------------------------------------------
1A -> 2B = -0.458868
1A -> 4B = -0.546886
2A -> 1B = 0.113811
2A -> 3B = -0.668269
2A -> 5B = -0.103161
-------------------------------------------------------------
Excitation n. 7: 15.859900 eV f = 0.0000 <S**2> = 0.9310
-------------------------------------------------------------
1A -> 4B = -0.415017
1A -> 10B = -0.516415
2A -> 3B = 0.368242
2A -> 5B = -0.644934
-------------------------------------------------------------
Excitation n. 8: 15.895083 eV f = 0.0000 <S**2> = 0.9252
-------------------------------------------------------------
1A -> 3B = 0.389555
1A -> 5B = -0.624334
2A -> 4B = -0.407408
2A -> 10B = -0.531008
-------------------------------------------------------------
Excitation n. 9: 16.286601 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.677196
1A -> 9B = -0.125854
2A -> 6B = 0.656563
2A -> 7B = 0.298434
-------------------------------------------------------------
Excitation n. 10: 16.286601 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.125854
1A -> 9B = 0.677196
2A -> 6B = -0.298434
2A -> 7B = 0.656563
-------------------------------------------------------------
Excitation n. 11: 16.290126 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.544615
1A -> 7B = 0.440820
2A -> 8B = 0.707934
-------------------------------------------------------------
Excitation n. 12: 16.290126 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.440820
1A -> 7B = 0.544615
2A -> 9B = 0.707934
-------------------------------------------------------------
Excitation n. 13: 19.282943 eV f = 0.0000 <S**2> = 0.8678
-------------------------------------------------------------
1A -> 3B = -0.535367
1A -> 5B = -0.432068
2A -> 4B = 0.629058
2A -> 10B = -0.357356
-------------------------------------------------------------
Excitation n. 14: 19.311104 eV f = 0.0000 <S**2> = 0.8681
-------------------------------------------------------------
1A -> 4B = -0.651464
1A -> 10B = 0.337722
2A -> 3B = 0.517330
2A -> 5B = 0.436489
-------------------------------------------------------------
Excitation n. 15: 24.039538 eV f = 0.0000 <S**2> = 0.9975
-------------------------------------------------------------
1A -> 5B = 0.633781
2A -> 10B = -0.759397
-------------------------------------------------------------
Excitation n. 16: 24.077280 eV f = 0.0000 <S**2> = 0.9971
-------------------------------------------------------------
1A -> 10B = 0.777871
2A -> 3B = 0.100501
2A -> 5B = -0.610711
-------------------------------------------------------------
Excitation n. 17: 24.107243 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.618160
1A -> 7B = -0.352572
2A -> 8B = -0.300553
2A -> 9B = 0.634973
-------------------------------------------------------------
Excitation n. 18: 24.107243 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.352572
1A -> 7B = -0.618160
2A -> 8B = 0.634973
2A -> 9B = 0.300553
-------------------------------------------------------------
Excitation n. 19: 24.111420 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.433983
1A -> 9B = -0.578288
2A -> 6B = -0.656449
2A -> 7B = 0.215086
-------------------------------------------------------------
Excitation n. 20: 24.111420 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.578288
1A -> 9B = 0.433983
2A -> 6B = -0.215086
2A -> 7B = -0.656449
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9998329676
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.536 seconds
Total CPU time for QuAcK = 18.614 seconds
Reference in New Issue Copy Permalink