sfBSE/output/H2/SF-BSE/h2_sf_bse_52.out

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2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000111 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.164011 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 5.7636646826
------------------
Nuclear repulsion energy = 0.1735007248
------------------
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 = 0.933 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9907951428 | -0.6246350383 | 1.000000 |
| 2 | -0.9983476795 | -0.6263938647 | 0.016941 |
| 3 | -0.9992295579 | -0.6265775250 | 0.006893 |
| 4 | -0.9993505266 | -0.6266239757 | 0.002761 |
| 5 | -0.9993681987 | -0.6266421463 | 0.001098 |
| 6 | -0.9993708448 | -0.6266496388 | 0.000435 |
| 7 | -0.9993712457 | -0.6266526841 | 0.000172 |
| 8 | -0.9993713069 | -0.6266539045 | 0.000068 |
| 9 | -0.9993713163 | -0.6266543895 | 0.000027 |
| 10 | -0.9993713178 | -0.6266545813 | 0.000011 |
| 11 | -0.9993713180 | -0.6266546570 | 0.000004 |
| 12 | -0.9993713181 | -0.6266546868 | 0.000002 |
| 13 | -0.9993713181 | -0.6266546985 | 0.000001 |
| 14 | -0.9993713181 | -0.6266547031 | 0.000000 |
| 15 | -0.9993713181 | -0.6266547049 | 0.000000 |
| 16 | -0.9993713181 | -0.6266547056 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3455626243 au
One-electron a energy: -1.3455626243 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0040717706 au
Kinetic a energy: 1.0040717706 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.3496343949 au
Potential a energy: -2.3496343949 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1726905814 au
Two-electron aa energy: 0.1726905814 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7993452870 au
Hartree aa energy: 0.7993452870 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6266547056 au
Exchange a energy: -0.6266547056 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1728720429 au
Nuclear repulsion: 0.1735007248 au
UHF energy: -0.9993713181 au
-------------------------------------------------
UHF HOMO a energy: -13.288376 eV
UHF LUMO a energy: 6.438227 eV
UHF HOMOa-LUMOa gap: 19.726602 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.761037 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 0.70182013 -0.72909993 0.01276762 -0.07999684 -0.14951406
2 -0.00381879 0.00306885 0.15574134 -0.18537455 -0.06461226
3 -0.00542032 0.00446908 -1.74699487 1.93161918 0.56443276
4 -0.00763368 -0.00410028 1.26407456 -1.63284494 -0.26032188
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00049835 0.00022678 -0.00190119 0.03007058 0.52635102
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00126343 -0.00021914 0.01173436 -0.10243641 -1.90525827
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00181362 0.00171215 0.01837486 0.08019593 1.03415263
14 0.00051959 -0.00048438 0.01605822 -0.01766976 -0.00376145
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00051959 -0.00048438 0.01605822 -0.01766976 -0.00376145
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00044733 -0.00053594 0.01810087 -0.01529542 -0.00974321
20 0.00032437 -0.00086693 0.19077935 -0.19653459 -0.08067831
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00032437 -0.00086693 0.19077935 -0.19653459 -0.08067831
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00082431 -0.00043028 0.18336902 -0.20492572 -0.05373042
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00024813 0.00006371 -0.00137698 0.01960446 0.34216023
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 0.00024813 0.00006371 -0.00137698 0.01960446 0.34216023
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00065194 0.00022903 -0.00411924 0.04254605 0.76767496
36 0.70182055 0.72909946 0.01276759 0.07999685 -0.14951408
37 -0.00381880 -0.00306885 0.15574142 0.18537449 -0.06461219
38 -0.00542031 -0.00446910 -1.74699562 -1.93161857 0.56443219
39 -0.00763365 0.00410036 1.26407520 1.63284450 -0.26032145
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00049837 0.00022674 0.00190121 0.03007069 -0.52635107
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00126349 -0.00021900 -0.01173444 -0.10243680 1.90525847
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00181369 0.00171205 -0.01837480 0.08019615 -1.03415277
49 0.00051959 0.00048438 0.01605822 0.01766976 -0.00376145
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00051959 0.00048438 0.01605822 0.01766976 -0.00376145
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00044733 0.00053594 0.01810088 0.01529542 -0.00974320
55 0.00032437 0.00086693 0.19077943 0.19653453 -0.08067825
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00032437 0.00086693 0.19077943 0.19653453 -0.08067825
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00082431 0.00043028 0.18336910 0.20492566 -0.05373036
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00024814 0.00006368 0.00137700 0.01960453 -0.34216027
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 -0.00024814 0.00006368 0.00137700 0.01960453 -0.34216027
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00065197 0.00022897 0.00411927 0.04254621 -0.76767504
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.04993656
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07627273
3 0.00000000 0.00000000 0.00000000 0.00000000 0.64524877
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.57479140
5 -0.52910446 0.05234371 0.49384605 -0.08554336 0.00000000
6 -0.05234371 -0.52910446 -0.08554336 -0.49384605 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.45346951
8 1.91103108 -0.18905617 -1.78157546 0.30860214 0.00000000
9 0.18905617 1.91103108 0.30860214 1.78157546 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 1.62936586
11 -1.05709958 0.10457768 1.03931166 -0.18002819 0.00000000
12 -0.10457768 -1.05709958 -0.18002819 -1.03931166 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.08657480
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166344
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00094213 -0.00009320 0.00091499 -0.00015849 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00166344
18 0.00009320 0.00094213 -0.00015849 -0.00091499 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00957529
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07850098
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00413060 0.00040864 -0.00400611 0.00069393 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07850098
24 -0.00040864 -0.00413060 0.00069393 0.00400611 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04042812
26 -0.77101428 0.07627558 0.71761092 -0.12430361 0.00000000
27 -0.03411148 -0.34480807 -0.05559027 -0.32092536 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328915
29 -0.34480807 0.03411148 0.32092536 -0.05559027 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.34515857 0.03414615 0.32058427 -0.05553118 0.00000000
32 -0.07627558 -0.77101428 -0.12430361 -0.71761092 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328915
34 -0.03414615 -0.34515857 -0.05553118 -0.32058427 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.65324942
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04993658
37 0.00000000 0.00000000 0.00000000 0.00000000 0.07627277
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.64524903
39 0.00000000 0.00000000 0.00000000 0.00000000 0.57479148
40 -0.52910496 0.05234376 -0.49384550 0.08554326 0.00000000
41 -0.05234376 -0.52910496 0.08554326 0.49384550 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.45346941
43 1.91103291 -0.18905635 1.78157346 -0.30860180 0.00000000
44 0.18905635 1.91103291 -0.30860180 -1.78157346 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 1.62936551
46 -1.05710066 0.10457779 -1.03931058 0.18002800 0.00000000
47 -0.10457779 -1.05710066 0.18002800 1.03931058 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.08657464
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00166344
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00094212 0.00009320 0.00091499 -0.00015849 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00166344
53 -0.00009320 -0.00094212 -0.00015849 -0.00091499 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00957529
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07850102
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00413059 -0.00040864 -0.00400612 0.00069393 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07850102
59 0.00040864 0.00413059 0.00069393 0.00400612 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04042815
61 -0.77101502 0.07627565 -0.71761012 0.12430347 0.00000000
62 -0.03411151 -0.34480840 0.05559020 0.32092500 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328909
64 -0.34480840 0.03411151 -0.32092500 0.05559020 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.34515889 0.03414618 -0.32058391 0.05553112 0.00000000
67 -0.07627565 -0.77101502 0.12430347 0.71761012 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.29328909
69 -0.03414618 -0.34515889 0.05553112 0.32058391 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.65324928
11 12 13 14 15
1 2.10766023 -2.01332893 0.08112982 0.00000000 0.00000000
2 0.90784134 -0.96251951 0.09129074 0.00000000 0.00000000
3 -4.87518036 4.82212367 -0.21772944 0.00000000 0.00000000
4 0.44502480 -0.66259353 -0.01157353 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.58184164 0.09861273
6 0.00000000 0.00000000 0.00000000 0.09861273 1.58184164
7 -0.08363044 -0.05356060 1.46782253 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.00074268 -0.37408902
9 0.00000000 0.00000000 0.00000000 -0.37408902 -6.00074268
10 0.31567649 0.19921649 -5.57360441 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.12486287 0.07012446
12 0.00000000 0.00000000 0.00000000 0.07012446 1.12486287
13 -0.05133804 -0.10583142 0.98517849 0.00000000 0.00000000
14 0.04325597 -0.04183173 0.01097842 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00628321 -0.00039170
17 0.04325597 -0.04183173 0.01097842 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00039170 -0.00628321
19 0.05114566 -0.03772783 -0.02315445 0.00000000 0.00000000
20 0.71807247 -0.67311760 -0.05205969 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.04005842 0.00249726
23 0.71807247 -0.67311760 -0.05205969 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00249726 0.04005842
25 0.68030017 -0.69106149 0.16506153 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.33944824 0.14584226
27 0.00000000 0.00000000 0.00000000 0.06522264 1.04623306
28 -0.05483402 -0.03377874 0.96980936 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.04623306 0.06522264
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.04697616 0.06526897
32 0.00000000 0.00000000 0.00000000 0.14584226 2.33944824
33 -0.05483402 -0.03377874 0.96980936 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.06526897 1.04697616
35 -0.12608765 -0.07820427 2.17334806 0.00000000 0.00000000
36 2.10766122 2.01332789 0.08112983 0.00000000 0.00000000
37 0.90784182 0.96251907 0.09129075 0.00000000 0.00000000
38 -4.87518270 -4.82212126 -0.21772952 0.00000000 0.00000000
39 0.44502511 0.66259331 -0.01157347 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.58184286 0.09861280
41 0.00000000 0.00000000 0.00000000 0.09861280 1.58184286
42 0.08363043 -0.05356063 -1.46782280 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 6.00074733 -0.37408931
44 0.00000000 0.00000000 0.00000000 -0.37408931 -6.00074733
45 -0.31567646 0.19921660 5.57360545 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.12486378 0.07012452
47 0.00000000 0.00000000 0.00000000 0.07012452 1.12486378
48 0.05133802 -0.10583143 -0.98517873 0.00000000 0.00000000
49 0.04325599 0.04183170 0.01097842 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00628321 0.00039170
52 0.04325599 0.04183170 0.01097842 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00039170 0.00628321
54 0.05114567 0.03772781 -0.02315445 0.00000000 0.00000000
55 0.71807280 0.67311724 -0.05205967 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.04005841 -0.00249726
58 0.71807280 0.67311724 -0.05205967 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00249726 -0.04005841
60 0.68030051 0.69106114 0.16506155 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.33945004 0.14584238
62 0.00000000 0.00000000 0.00000000 0.06522269 1.04623387
63 0.05483402 -0.03377876 -0.96980954 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.04623387 0.06522269
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.04697696 0.06526902
67 0.00000000 0.00000000 0.00000000 0.14584238 2.33945004
68 0.05483402 -0.03377876 -0.96980954 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.06526902 1.04697696
70 0.12608764 -0.07820431 -2.17334846 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.06629962 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.06332124 0.00000000 0.00000000
3 0.00000000 0.00000000 0.10598020 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.19356265 0.00000000 0.00000000
5 1.59446650 -0.06269664 0.00000000 -0.01466301 0.07963834
6 -0.06269664 -1.59446650 0.00000000 0.07963834 0.01466301
7 0.00000000 0.00000000 -1.43172602 0.00000000 0.00000000
8 -6.06060234 0.23831131 0.00000000 0.05676121 -0.30828385
9 0.23831131 6.06060234 0.00000000 -0.30828385 -0.05676121
10 0.00000000 0.00000000 5.44055170 0.00000000 0.00000000
11 1.17770390 -0.04630895 0.00000000 -0.01262494 0.06856911
12 -0.04630895 -1.17770390 0.00000000 0.06856911 0.01262494
13 0.00000000 0.00000000 -1.14740211 0.00000000 0.00000000
14 0.00000000 0.00000000 0.03388126 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00781535 -0.00030731 0.00000000 -0.01881585 0.10219341
17 0.00000000 0.00000000 0.03388126 0.00000000 0.00000000
18 -0.00030731 -0.00781535 0.00000000 0.10219341 0.01881585
19 0.00000000 0.00000000 -0.05627478 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.20863251 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.05120482 0.00201344 0.00000000 0.13792296 -0.74909294
23 0.00000000 0.00000000 -0.20863251 0.00000000 0.00000000
24 0.00201344 0.05120482 0.00000000 -0.74909294 -0.13792296
25 0.00000000 0.00000000 0.40933164 0.00000000 0.00000000
26 2.35446785 -0.09258095 0.00000000 -0.02134986 0.11595623
27 -0.04140346 -1.05295003 0.00000000 0.05185720 0.00954795
28 0.00000000 0.00000000 -0.94608678 0.00000000 0.00000000
29 1.05295003 -0.04140346 0.00000000 -0.00954795 0.05185720
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.05214650 -0.04137186 0.00000000 -0.00953414 0.05178220
32 -0.09258095 -2.35446785 0.00000000 0.11595623 0.02134986
33 0.00000000 0.00000000 -0.94608678 0.00000000 0.00000000
34 -0.04137186 -1.05214650 0.00000000 0.05178220 0.00953414
35 0.00000000 0.00000000 -2.10907400 0.00000000 0.00000000
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31 1.60370120 0.28104104 0.00000000 0.00000000 0.00000000
32 -0.62796780 3.58336531 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.73176768 0.04308239 -0.00341931
34 -0.28104104 1.60370120 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.88684784 0.10632836 -0.01726158
36 0.00000000 0.00000000 0.14655811 53.73540920 -54.68394858
37 0.00000000 0.00000000 -0.05962657 -26.10572815 26.42966146
38 0.00000000 0.00000000 -0.02107095 -31.56078814 32.40028783
39 0.00000000 0.00000000 -0.12556087 -15.17300299 15.26708251
40 -0.98175480 -0.17204788 0.00000000 0.00000000 0.00000000
41 0.17204788 -0.98175480 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.15766844 -0.06358845 -0.01047564
43 6.40981656 1.12328999 0.00000000 0.00000000 0.00000000
44 -1.12328999 6.40981656 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -7.06950030 0.23091150 0.03183018
46 -0.48380950 -0.08478532 0.00000000 0.00000000 0.00000000
47 0.08478532 -0.48380950 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.61555037 -0.02871371 0.01637334
49 0.00000000 0.00000000 -0.02323327 3.49857578 -3.52628056
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00551266 -0.00096607 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02323327 3.49857578 -3.52628056
53 0.00096607 -0.00551266 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.04208133 3.48282140 -3.53887840
55 0.00000000 0.00000000 0.02410370 3.21343971 -3.34640480
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00455744 0.00079867 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.02410370 3.21343971 -3.34640480
59 -0.00079867 0.00455744 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.03239364 3.23376991 -3.33199883
61 -3.58335204 -0.62796547 0.00000000 0.00000000 0.00000000
62 0.28083470 -1.60252375 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.73176572 -0.04308239 -0.00341932
64 -1.60252375 -0.28083470 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.60369527 -0.28104000 0.00000000 0.00000000 0.00000000
67 0.62796547 -3.58335204 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.73176572 -0.04308239 -0.00341932
69 0.28104000 -1.60369527 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.88684346 -0.10632835 -0.01726160
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49511901 0.54329152 0.01994929 -0.01669677 -0.15856423
2 0.01094163 0.01706670 -0.25571478 0.26996020 -0.05212783
3 -0.52033730 -0.57727566 2.14153799 -2.21109397 0.43803207
4 0.54575503 0.70804805 -1.18587553 1.52039759 -0.17044512
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00528472 -0.00384098 0.04225793 -0.02572351 0.56638437
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.02061474 0.01233171 -0.15689597 0.09011962 -2.06613114
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00537032 -0.00889192 0.05922492 -0.06067822 1.06438405
14 0.00592881 0.00653412 -0.01804027 0.01873189 -0.00261680
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00592881 0.00653412 -0.01804027 0.01873189 -0.00261680
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00663573 0.00583252 -0.02097868 0.01612608 -0.00866036
20 0.05445028 0.05627676 -0.24262715 0.23068352 -0.06786787
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05445028 0.05627676 -0.24262715 0.23068352 -0.06786787
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.05196849 0.05862570 -0.23091357 0.24060092 -0.04090242
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00351450 -0.00251451 0.02754178 -0.01703857 0.36899924
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 -0.00351450 -0.00251451 0.02754178 -0.01703857 0.36899924
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00814668 -0.00530345 0.06304681 -0.03665843 0.82763910
36 0.49511947 -0.54329115 0.01994979 0.01669624 -0.15856414
37 0.01094164 -0.01706668 -0.25572277 -0.26995258 -0.05212782
38 -0.52033769 0.57727510 2.14160359 2.21103027 0.43803202
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49 0.00592882 -0.00653412 -0.01804083 -0.01873136 -0.00261681
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00592882 -0.00653412 -0.01804083 -0.01873136 -0.00261681
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00663573 -0.00583252 -0.02097916 -0.01612545 -0.00866036
55 0.05445032 -0.05627671 -0.24263399 -0.23067630 -0.06786786
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.05445032 -0.05627671 -0.24263399 -0.23067630 -0.06786786
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.05196853 -0.05862565 -0.23092071 -0.24059406 -0.04090243
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00351451 -0.00251453 -0.02754227 -0.01703774 -0.36899929
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
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00814670 -0.00530349 -0.06304788 -0.03665654 -0.82763920
6 7 8 9 10
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.09346102
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70737517
4 0.00000000 0.00000000 0.00000000 0.00000000 0.56069639
5 -0.56021965 0.13993678 0.53748596 -0.10119108 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.50071974
8 2.04074106 -0.50975493 -1.95750370 0.36853413 0.00000000
9 -0.50975493 -2.04074106 0.36853413 1.95750370 0.00000000
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11 -1.06623276 0.26633335 1.07427559 -0.20225107 0.00000000
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18 -0.00024037 -0.00096231 -0.00017916 -0.00095160 0.00000000
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24 0.00104259 0.00417388 0.00077093 0.00409489 0.00000000
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26 -0.81819139 0.20437531 0.78300245 -0.14741384 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 0.32483787
29 -0.36590631 0.09139942 0.35016934 -0.06592547 0.00000000
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31 -0.36625320 0.09148607 0.34982396 -0.06586045 0.00000000
32 0.20437531 0.81819139 -0.14741384 -0.78300245 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.32483787
34 0.09148607 0.36625320 -0.06586045 -0.34982396 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.72371824
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.07257297
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09346103
38 0.00000000 0.00000000 0.00000000 0.00000000 0.70737520
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40 -0.56022006 0.13993688 -0.53748549 0.10119099 0.00000000
41 0.13993688 0.56022006 0.10119099 0.53748549 0.00000000
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43 2.04074256 -0.50975531 1.95750199 -0.36853381 0.00000000
44 -0.50975531 -2.04074256 -0.36853381 -1.95750199 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.82074453
46 -1.06623360 0.26633356 -1.07427471 0.20225091 0.00000000
47 0.26633356 1.06623360 0.20225091 1.07427471 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.13413059
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179124
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00096231 0.00024037 0.00095161 -0.00017916 0.00000000
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53 0.00024037 0.00096231 -0.00017916 -0.00095161 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01021033
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08734320
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00417387 -0.00104259 -0.00409491 0.00077094 0.00000000
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59 -0.00104259 -0.00417387 0.00077094 0.00409491 0.00000000
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61 -0.81819198 0.20437546 -0.78300177 0.14741371 0.00000000
62 0.09139949 0.36590658 0.06592541 0.35016904 0.00000000
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64 -0.36590658 0.09139949 -0.35016904 0.06592541 0.00000000
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66 -0.36625347 0.09148614 -0.34982365 0.06586039 0.00000000
67 0.20437546 0.81819198 0.14741371 0.78300177 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.32483780
69 0.09148614 0.36625347 0.06586039 0.34982365 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.72371809
11 12 13 14 15
1 -2.17302856 2.07745303 0.08684844 0.00000000 0.00000000
2 -0.88749687 0.94608434 0.09355398 0.00000000 0.00000000
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4 -0.35145472 0.55917292 -0.01060399 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.09746923 -1.60394910
7 0.07797481 0.04867299 1.48523352 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 6.05324596 0.36784534
9 0.00000000 0.00000000 0.00000000 -0.36784534 6.05324596
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28 0.05106954 0.03060445 0.98036005 0.00000000 0.00000000
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36 -2.17303043 -2.07745105 0.08684837 0.00000000 0.00000000
37 -0.88749774 -0.94608355 0.09355397 0.00000000 0.00000000
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45 0.29246044 -0.18167582 5.60867925 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.06675223 -1.09847156
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63 -0.05106951 0.03060451 -0.98036028 0.00000000 0.00000000
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70 -0.11760648 0.07115300 -2.19685557 0.00000000 0.00000000
16 17 18 19 20
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21 22 23 24 25
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56 57 58 59 60
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55 0.00392047 0.36322905 0.00000000 0.00000000 0.19701277
56 0.41942078 -0.00452697 0.00000000 0.00000000 0.00000000
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58 -0.00392047 -0.36322905 0.00000000 0.00000000 0.19701277
59 0.00000000 0.00000000 0.40974095 -0.09200245 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.44140927
61 0.00000000 0.00000000 -0.00247613 -0.01102765 0.00000000
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63 -0.00000034 -0.00003167 0.00000000 0.00000000 0.04979347
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65 -0.00003657 0.00000039 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 -0.00510724 0.00114677 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.11602209
61 62 63 64 65
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2 -2.42204142 -2.26227583 0.00000000 0.00000000 0.44389148
3 -6.84672476 -6.91663693 0.00000000 -0.00000000 1.36939351
4 -2.80373271 -2.68856527 0.00000000 0.00000000 0.54156184
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8 0.00000000 0.00000000 6.30041011 -0.37051467 0.00000000
9 0.00000000 0.00000000 -0.37051467 -6.30041011 0.00000000
10 1.06404645 -0.06074082 0.00000000 0.00000000 6.14040217
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14 -0.39094968 -0.43786773 0.00000000 0.00000000 0.09070770
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.27734705 0.01754196 0.00000000 0.00000000 -1.55103596
34 0.00000000 0.00000000 0.09313359 1.58368839 0.00000000
35 -0.61166975 0.03294609 0.00000000 0.00000000 -3.46076082
36 10.47636387 -10.34626788 0.00000000 -0.00000000 -2.02255948
37 -2.42204590 2.26227175 0.00000000 0.00000000 0.44388772
38 -6.84673848 6.91662560 0.00000000 0.00000000 1.36938220
39 -2.80373805 2.68856059 0.00000000 0.00000000 0.54155727
40 0.00000000 0.00000000 -0.93683365 0.05509334 0.00000000
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49 -0.39095055 0.43786711 0.00000000 0.00000000 0.09070694
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00523323 -0.00030776 0.00000000
52 -0.39095055 0.43786711 0.00000000 0.00000000 0.09070694
53 0.00000000 0.00000000 -0.00030776 -0.00523323 0.00000000
54 -0.41788370 0.42348533 0.00000000 0.00000000 0.05950893
55 0.65751330 -0.69305516 0.00000000 0.00000000 -0.14981548
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00430210 0.00025300 0.00000000
58 0.65751330 -0.69305516 0.00000000 0.00000000 -0.14981548
59 0.00000000 0.00000000 0.00025300 0.00430210 0.00000000
60 0.67767496 -0.68387665 0.00000000 0.00000000 -0.12280566
61 0.00000000 0.00000000 -3.54373407 0.20840000 0.00000000
62 0.00000000 0.00000000 0.09319931 1.58480605 0.00000000
63 0.27734712 0.01754504 0.00000000 0.00000000 1.55103842
64 0.00000000 0.00000000 -1.58480605 0.09319931 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.58369538 0.09313400 0.00000000
67 0.00000000 0.00000000 0.20840000 3.54373407 0.00000000
68 0.27734712 0.01754504 0.00000000 0.00000000 1.55103842
69 0.00000000 0.00000000 0.09313400 1.58369538 0.00000000
70 0.61166993 0.03295296 0.00000000 0.00000000 3.46076634
66 67 68 69 70
1 0.00000000 0.00000000 -0.17071427 53.73711105 54.68585810
2 0.00000000 0.00000000 0.06470047 -26.10590481 -26.42989745
3 0.00000000 0.00000000 0.03770017 -31.56109036 -32.40070838
4 0.00000000 0.00000000 0.13117205 -15.17360795 -15.26776562
5 -0.96944951 -0.16694956 0.00000000 0.00000000 0.00000000
6 0.16694956 -0.96944951 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.14351424 0.06356500 -0.01050073
8 6.37485720 1.09781852 0.00000000 0.00000000 0.00000000
9 -1.09781852 6.37485720 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.02670139 -0.23083393 0.03191615
11 -0.48052799 -0.08275205 0.00000000 0.00000000 0.00000000
12 0.08275205 -0.48052799 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.61096917 0.02870028 0.01635070
14 0.00000000 0.00000000 0.02410452 3.49848759 3.52617738
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16 0.00546347 0.00094087 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.02410452 3.49848759 3.52617738
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22 -0.00450986 -0.00077665 0.00000000 0.00000000 0.00000000
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24 0.00077665 -0.00450986 0.00000000 0.00000000 0.00000000
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26 -3.56599265 -0.61410203 0.00000000 0.00000000 0.00000000
27 0.27463478 -1.59476040 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.72235626 0.04306972 -0.00343796
29 -1.59476040 -0.27463478 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.59591738 -0.27483402 0.00000000 0.00000000 0.00000000
32 0.61410203 -3.56599265 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.72235626 0.04306972 -0.00343796
34 0.27483402 -1.59591738 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.86565670 0.10629247 -0.01729629
36 0.00000000 0.00000000 0.17071649 53.73711880 -54.68585048
37 0.00000000 0.00000000 -0.06470093 -26.10590856 26.42989375
38 0.00000000 0.00000000 -0.03770168 -31.56109496 32.40070391
39 0.00000000 0.00000000 -0.13117264 -15.17361012 15.26776347
40 0.96944553 0.16694888 0.00000000 0.00000000 0.00000000
41 -0.16694888 0.96944553 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.14351294 -0.06356499 -0.01050074
43 -6.37483039 -1.09781390 0.00000000 0.00000000 0.00000000
44 1.09781390 -6.37483039 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -7.02669253 0.23083392 0.03191619
46 0.48052604 0.08275172 0.00000000 0.00000000 0.00000000
47 -0.08275172 0.48052604 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.61096855 -0.02870028 0.01635070
49 0.00000000 0.00000000 -0.02410463 3.49848809 -3.52617689
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00546350 0.00094087 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.02410463 3.49848809 -3.52617689
53 -0.00094087 0.00546350 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.04071658 3.48272799 -3.53878169
55 0.00000000 0.00000000 0.02552138 3.21319953 -3.34617665
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00450988 -0.00077665 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.02552138 3.21319953 -3.34617665
59 0.00077665 -0.00450988 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.03045280 3.23352504 -3.33176992
61 3.56597757 0.61409943 0.00000000 0.00000000 0.00000000
62 -0.27463362 1.59475365 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.72235402 -0.04306972 -0.00343796
64 1.59475365 0.27463362 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.59591064 0.27483286 0.00000000 0.00000000 0.00000000
67 -0.61409943 3.56597757 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.72235402 -0.04306972 -0.00343796
69 -0.27483286 1.59591064 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.86565171 -0.10629246 -0.01729631
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51184266
2 -0.48833880
3 0.23660048
4 0.26079004
5 0.40235301
6 0.46173050
7 0.46173050
8 0.49507626
9 0.49507626
10 0.62111579
11 1.09915270
12 1.14960270
13 1.76188533
14 1.80260269
15 1.80260269
16 1.84876821
17 1.84876821
18 1.92439477
19 2.06646584
20 2.06646584
21 2.06823348
22 2.06823348
23 2.06852280
24 2.06852280
25 2.07077665
26 2.07222026
27 2.07222026
28 2.17431770
29 3.02440512
30 3.09620928
31 4.41146701
32 4.41146701
33 4.41601060
34 4.45315512
35 4.45315512
36 4.56992687
37 6.05545034
38 6.05545034
39 6.05545839
40 6.05545839
41 6.05546034
42 6.05546034
43 6.05547034
44 6.05547034
45 6.05550685
46 6.05550685
47 6.05550691
48 6.05550691
49 6.05619177
50 6.05736736
51 8.11703039
52 8.12010579
53 8.12010579
54 8.12146230
55 8.12146230
56 8.12161853
57 8.12161853
58 8.12318721
59 8.12318721
60 8.14431915
61 9.61744609
62 9.66629553
63 9.69156816
64 9.69156816
65 9.70232362
66 9.71136249
67 9.71136249
68 9.76213569
69 22.20878823
70 22.68473553
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02796760
2 0.07274610
3 0.35986737
4 0.36111752
5 0.46710747
6 0.52738436
7 0.52738436
8 0.56232788
9 0.56232788
10 0.69018691
11 1.19403631
12 1.24592256
13 1.83392510
14 1.87243217
15 1.87243217
16 1.91701748
17 1.91701748
18 1.98323431
19 2.11150190
20 2.11150190
21 2.11311870
22 2.11311870
23 2.11339576
24 2.11339576
25 2.11682095
26 2.11707737
27 2.11707737
28 2.22366120
29 3.10147175
30 3.17093296
31 4.46015437
32 4.46015437
33 4.46490215
34 4.50111494
35 4.50111494
36 4.61581204
37 6.08723550
38 6.08723550
39 6.08723873
40 6.08723873
41 6.08723897
42 6.08723897
43 6.08724350
44 6.08724350
45 6.08729020
46 6.08729020
47 6.08729026
48 6.08729026
49 6.08798020
50 6.08912020
51 8.16138239
52 8.16439863
53 8.16439863
54 8.16573241
55 8.16573241
56 8.16588541
57 8.16588541
58 8.16743281
59 8.16743281
60 8.18840807
61 9.67928855
62 9.72809341
63 9.73484681
64 9.73484681
65 9.74604056
66 9.75441898
67 9.75441898
68 9.80459161
69 22.22082363
70 22.69689563
Total CPU time for UHF = 1.271 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.591 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 | 0.743823 | 20.240465 |
| 2 | 0.752159 | 20.467291 |
| 3 | 0.793627 | 21.595702 |
| 4 | 0.801837 | 21.819103 |
| 5 | 0.913702 | 24.863092 |
| 6 | 0.945331 | 25.723769 |
| 7 | 0.966820 | 26.308502 |
| 8 | 0.966820 | 26.308502 |
| 9 | 0.978236 | 26.619148 |
| 10 | 0.978236 | 26.619148 |
| 11 | 1.046816 | 28.485307 |
| 12 | 1.046816 | 28.485307 |
| 13 | 1.049493 | 28.558161 |
| 14 | 1.049493 | 28.558161 |
| 15 | 1.150377 | 31.303347 |
| 16 | 1.166347 | 31.737906 |
| 17 | 1.610582 | 43.826177 |
| 18 | 1.621842 | 44.132571 |
| 19 | 1.704754 | 46.388713 |
| 20 | 1.715900 | 46.692021 |
-------------------------------------------------------------
*** 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| -13.927948 0.761037| 0.035106 -0.734379| 0.964246 0.983017| -13.894097 0.039130|
| 2| -13.288376 1.979522| 0.010350 -0.832919| 0.964236 0.980520| -13.278396 1.162828|
| 3| 6.438227 9.792490| -0.174907 -1.037865| 0.993324 0.968132| 6.264488 8.787700|
| 4| 7.096458 9.826508| -0.135467 -0.938724| 0.994924 0.970875| 6.961679 8.915125|
| 5| 10.948583 12.710642| -0.266492 -0.541962| 0.991030 0.979838| 10.684481 12.179606|
| 6| 12.564327 14.350859| -0.282653 -0.558686| 0.990801 0.979395| 12.284274 13.803685|
| 7| 12.564327 14.350859| -0.282653 -0.558686| 0.990801 0.979395| 12.284274 13.803685|
| 8| 13.471711 15.301721| -0.305950 -0.598785| 0.990051 0.977153| 13.168805 14.716617|
| 9| 13.471711 15.301721| -0.305950 -0.598785| 0.990051 0.977153| 13.168805 14.716617|
| 10| 16.901422 18.780943| -0.401434 -0.763397| 0.986261 0.958495| 16.505503 18.049230|
| 11| 29.909468 32.491383| -0.237851 0.808154| 0.652401 0.306524| 29.754294 32.739102|
| 12| 31.282283 33.903280| -0.546269 -0.529500| 0.719135 0.676926| 30.889441 33.544847|
| 13| 47.943342 49.903644| -0.858120 -1.010377| 0.772476 0.707918| 47.280465 49.188379|
| 14| 49.051318 50.951475| -0.811894 -0.995232| 0.947184 0.931288| 48.282304 50.024627|
| 15| 49.051318 50.951475| -0.811894 -0.995232| 0.947184 0.931288| 48.282304 50.024627|
| 16| 50.307545 52.164703| -0.898057 -1.103037| 0.944335 0.929081| 49.459480 51.139891|
| 17| 50.307545 52.164703| -0.898057 -1.103037| 0.944335 0.929081| 49.459480 51.139891|
| 18| 52.365449 53.966554| -0.777516 -0.969523| 0.840132 0.778926| 51.712233 53.211368|
| 19| 56.231400 57.456893| -0.556411 -0.643077| 0.925332 0.936738| 55.716535 56.854499|
| 20| 56.231400 57.456893| -0.556411 -0.643077| 0.925332 0.936738| 55.716535 56.854499|
| 21| 56.279500 57.500889| -0.565961 -0.666174| 0.955457 0.950681| 55.738748 56.867570|
| 22| 56.279500 57.500889| -0.565961 -0.666174| 0.955457 0.950681| 55.738748 56.867570|
| 23| 56.287372 57.508428| -0.562276 -0.662141| 0.955163 0.950348| 55.750307 56.879164|
| 24| 56.287372 57.508428| -0.562276 -0.662141| 0.955163 0.950348| 55.750307 56.879164|
| 25| 56.348703 57.601632| -0.541364 -0.728380| 0.789155 0.856560| 55.921482 56.977731|
| 26| 56.387985 57.608610| -0.519592 -0.627620| 0.921090 0.928816| 55.909394 57.025667|
| 27| 56.387985 57.608610| -0.519592 -0.627620| 0.921090 0.928816| 55.909394 57.025667|
| 28| 59.166198 60.508903| -0.785893 -0.855172| 0.863232 0.722086| 58.487791 59.891396|
| 29| 82.298255 84.395345| 0.495223 0.292419| 0.505657 0.548064| 82.548668 84.555609|
| 30| 84.252146 86.285481| 0.468074 0.388952| 0.411266 0.347976| 84.444649 86.420827|
| 31| 120.042132 121.366982| -0.677644 -0.705715| 0.789582 0.888914| 119.507076 120.739662|
| 32| 120.042132 121.366982| -0.677644 -0.705715| 0.789582 0.888914| 119.507076 120.739662|
| 33| 120.165769 121.496176| -0.536849 -0.553930| 0.769865 0.865763| 119.752468 121.016604|
| 34| 121.176523 122.481576| -0.716969 -0.766550| 0.844348 0.830574| 120.571152 121.844900|
| 35| 121.176523 122.481576| -0.716969 -0.766550| 0.844348 0.830574| 120.571152 121.844900|
| 36| 124.354044 125.602643| -0.748536 -0.813932| 0.924827 0.912456| 123.661778 124.859966|
| 37| 164.777197 165.642115| -0.763390 -0.801467| 0.958591 0.957247| 164.045418 164.874914|
| 38| 164.777197 165.642115| -0.763390 -0.801467| 0.958591 0.957247| 164.045418 164.874914|
| 39| 164.777416 165.642203| -0.765842 -0.804341| 0.959912 0.957776| 164.042275 164.871824|
| 40| 164.777416 165.642203| -0.765842 -0.804341| 0.959912 0.957776| 164.042275 164.871824|
| 41| 164.777469 165.642209| -0.765904 -0.804394| 0.959912 0.957777| 164.042269 164.871780|
| 42| 164.777469 165.642209| -0.765904 -0.804394| 0.959912 0.957777| 164.042269 164.871780|
| 43| 164.777741 165.642333| -0.763321 -0.801632| 0.959600 0.957480| 164.045259 164.874785|
| 44| 164.777741 165.642333| -0.763321 -0.801632| 0.959600 0.957480| 164.045259 164.874785|
| 45| 164.778734 165.643603| -0.767172 -0.805761| 0.960035 0.957904| 164.042222 164.871761|
| 46| 164.778734 165.643603| -0.767172 -0.805761| 0.960035 0.957904| 164.042222 164.871761|
| 47| 164.778736 165.643605| -0.767172 -0.805761| 0.960035 0.957904| 164.042224 164.871763|
| 48| 164.778736 165.643605| -0.767172 -0.805761| 0.960035 0.957904| 164.042224 164.871763|
| 49| 164.797372 165.662379| -0.760108 -0.798776| 0.957631 0.957036| 164.069469 164.897922|
| 50| 164.829361 165.693400| -0.763724 -0.800654| 0.957677 0.953552| 164.097960 164.929935|
| 51| 220.875647 222.082527| -2.116385 -2.235667| 0.733310 0.754149| 219.323682 220.396500|
| 52| 220.959333 222.164603| -2.200524 -2.295426| 0.863357 0.855206| 219.059496 220.201540|
| 53| 220.959333 222.164603| -2.200524 -2.295426| 0.863357 0.855206| 219.059496 220.201540|
| 54| 220.996246 222.200897| -2.233300 -2.328937| 0.865253 0.858281| 219.063875 220.202015|
| 55| 220.996246 222.200897| -2.233300 -2.328937| 0.865253 0.858281| 219.063875 220.202015|
| 56| 221.000497 222.205060| -2.233789 -2.329442| 0.865175 0.858199| 219.067878 220.205937|
| 57| 221.000497 222.205060| -2.233789 -2.329442| 0.865175 0.858199| 219.067878 220.205937|
| 58| 221.043183 222.247167| -2.211773 -2.306914| 0.863213 0.854721| 219.133951 220.275400|
| 59| 221.043183 222.247167| -2.211773 -2.306914| 0.863213 0.854721| 219.133951 220.275400|
| 60| 221.618212 222.817933| -2.260713 -2.357666| 0.846681 0.838893| 219.704110 220.840103|
| 61| 261.704038 263.386857| -2.719537 -2.859173| 0.869828 0.855207| 259.338510 260.941672|
| 62| 263.033299 264.714905| -2.674432 -2.924950| 0.589405 0.796177| 261.456976 262.386126|
| 63| 263.721002 264.898674| -1.687247 -1.753986| 0.928367 0.925262| 262.154618 263.275779|
| 64| 263.721002 264.898674| -1.687247 -1.753986| 0.928367 0.925262| 262.154618 263.275779|
| 65| 264.013673 265.203272| -1.681086 -1.753074| 0.898830 0.897907| 262.502662 263.629174|
| 66| 264.259634 265.431260| -1.727160 -1.795714| 0.923351 0.920247| 262.664859 263.778759|
| 67| 264.259634 265.431260| -1.727160 -1.795714| 0.923351 0.920247| 262.664859 263.778759|
| 68| 265.641243 266.796527| -1.766629 -1.837057| 0.883501 0.873423| 264.080424 265.191999|
| 69| 604.331910 604.659409| -0.822196 -0.825095| 0.973772 0.973565| 603.531278 603.856126|
| 70| 617.283095 617.613988| -1.530297 -1.549315| 0.896229 0.885569| 615.911598 616.241963|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.039130 eV
UG0W0 HOMO-LUMO gap : 0.039130 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.027729 au
RPA@UG0W0 correlation energy: -0.028358 au
GM@UG0W0 total energy : -1.053656 au
GM@UG0W0 correlation energy: -0.054285 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.022453 | 0.610970 |
| 2 | 0.023945 | 0.651564 |
| 3 | 0.343454 | 9.345863 |
| 4 | 0.345004 | 9.388032 |
| 5 | 0.458797 | 12.484510 |
| 6 | 0.460726 | 12.536984 |
| 7 | 0.578094 | 15.730728 |
| 8 | 0.590115 | 16.057838 |
| 9 | 0.595855 | 16.214041 |
| 10 | 0.595855 | 16.214041 |
| 11 | 0.598442 | 16.284434 |
| 12 | 0.598442 | 16.284434 |
| 13 | 0.678264 | 18.456514 |
| 14 | 0.678511 | 18.463223 |
| 15 | 0.855947 | 23.291513 |
| 16 | 0.855947 | 23.291513 |
| 17 | 0.859009 | 23.374834 |
| 18 | 0.859009 | 23.374834 |
| 19 | 0.897086 | 24.410951 |
| 20 | 0.912769 | 24.837701 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.610970 eV f = 0.0000 <S**2> = 0.0035
-------------------------------------------------------------
1A -> 2B = -0.593034
1A -> 4B = 0.261971
2A -> 1B = 0.696031
2A -> 3B = 0.296382
-------------------------------------------------------------
Excitation n. 2: 0.651564 eV f = 0.0000 <S**2> = 1.9968
-------------------------------------------------------------
1A -> 1B = -0.648372
1A -> 3B = -0.283300
2A -> 2B = 0.644166
2A -> 4B = -0.277299
-------------------------------------------------------------
Excitation n. 3: 9.345863 eV f = 0.0000 <S**2> = 0.2339
-------------------------------------------------------------
1A -> 1B = -0.733046
1A -> 5B = -0.136224
2A -> 2B = -0.652142
-------------------------------------------------------------
Excitation n. 4: 9.388032 eV f = 0.0000 <S**2> = 0.2561
-------------------------------------------------------------
1A -> 2B = -0.670332
1A -> 4B = 0.145300
2A -> 1B = -0.697978
2A -> 3B = 0.151431
2A -> 5B = -0.129920
-------------------------------------------------------------
Excitation n. 5: 12.484510 eV f = 0.0000 <S**2> = 0.9915
-------------------------------------------------------------
1A -> 1B = 0.189965
1A -> 3B = -0.608222
2A -> 2B = -0.372661
2A -> 4B = -0.653277
-------------------------------------------------------------
Excitation n. 6: 12.536984 eV f = 0.0000 <S**2> = 0.9570
-------------------------------------------------------------
1A -> 2B = -0.420420
1A -> 4B = -0.564580
2A -> 1B = 0.153951
2A -> 3B = -0.672264
2A -> 5B = -0.106959
-------------------------------------------------------------
Excitation n. 7: 15.730728 eV f = 0.0000 <S**2> = 0.9078
-------------------------------------------------------------
1A -> 2B = -0.124712
1A -> 4B = 0.287495
1A -> 10B = -0.371342
2A -> 3B = -0.313335
2A -> 5B = 0.811768
-------------------------------------------------------------
Excitation n. 8: 16.057838 eV f = 0.0000 <S**2> = 0.8953
-------------------------------------------------------------
1A -> 3B = 0.380052
1A -> 5B = -0.767674
2A -> 2B = 0.128704
2A -> 4B = -0.282685
2A -> 10B = 0.403769
-------------------------------------------------------------
Excitation n. 9: 16.214041 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.623089
2A -> 6B = -0.773372
-------------------------------------------------------------
Excitation n. 10: 16.214041 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.623089
2A -> 7B = 0.773372
-------------------------------------------------------------
Excitation n. 11: 16.284434 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.711259
2A -> 8B = 0.684110
2A -> 9B = 0.118840
-------------------------------------------------------------
Excitation n. 12: 16.284434 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.711259
2A -> 8B = -0.118840
2A -> 9B = 0.684110
-------------------------------------------------------------
Excitation n. 13: 18.456514 eV f = 0.0000 <S**2> = 0.8956
-------------------------------------------------------------
1A -> 4B = -0.703342
1A -> 10B = -0.102083
2A -> 3B = 0.567818
2A -> 5B = 0.405829
-------------------------------------------------------------
Excitation n. 14: 18.463223 eV f = 0.0000 <S**2> = 0.9010
-------------------------------------------------------------
1A -> 3B = 0.617676
1A -> 5B = 0.442047
2A -> 4B = -0.627373
2A -> 10B = -0.150096
-------------------------------------------------------------
Excitation n. 15: 23.291513 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.696588
2A -> 8B = -0.715912
-------------------------------------------------------------
Excitation n. 16: 23.291513 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.696588
2A -> 9B = 0.715912
-------------------------------------------------------------
Excitation n. 17: 23.374834 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.764640
1A -> 9B = -0.133847
2A -> 6B = 0.626034
-------------------------------------------------------------
Excitation n. 18: 23.374834 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.133847
1A -> 9B = 0.764640
2A -> 7B = -0.626034
-------------------------------------------------------------
Excitation n. 19: 24.410951 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 5B = -0.430564
2A -> 10B = -0.896481
-------------------------------------------------------------
Excitation n. 20: 24.837701 eV f = 0.0000 <S**2> = 0.9937
-------------------------------------------------------------
1A -> 10B = 0.917143
2A -> 5B = 0.382852
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 = -0.9993713181
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.469 seconds
Total CPU time for QuAcK = 17.266 seconds