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sfBSE/output/H2/SF-BSE/h2_sf_bse_65.out

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H2 output
2021-01-19 14:09:55 +01:00
206 significant shell pairs computed in 0.000113 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.878819 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 6.9919866642
------------------
Nuclear repulsion energy = 0.1430208677
------------------
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 = 0.790 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9933039745 | -0.6219534378 | 1.000000 |
| 2 | -0.9991322235 | -0.6247831803 | 0.011242 |
| 3 | -0.9997291301 | -0.6251469985 | 0.004575 |
| 4 | -0.9998088946 | -0.6252510382 | 0.001831 |
| 5 | -0.9998206080 | -0.6252903176 | 0.000727 |
| 6 | -0.9998223784 | -0.6253059205 | 0.000287 |
| 7 | -0.9998226484 | -0.6253121504 | 0.000113 |
| 8 | -0.9998226897 | -0.6253146330 | 0.000045 |
| 9 | -0.9998226961 | -0.6253156199 | 0.000018 |
| 10 | -0.9998226971 | -0.6253160116 | 0.000007 |
| 11 | -0.9998226972 | -0.6253161668 | 0.000003 |
| 12 | -0.9998226972 | -0.6253162283 | 0.000001 |
| 13 | -0.9998226972 | -0.6253162526 | 0.000000 |
| 14 | -0.9998226972 | -0.6253162623 | 0.000000 |
| 15 | -0.9998226972 | -0.6253162661 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2857511361 au
One-electron a energy: -1.2857511361 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0006080833 au
Kinetic a energy: 1.0006080833 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.2863592194 au
Potential a energy: -2.2863592194 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.1429075711 au
Two-electron aa energy: 0.1429075711 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7682238372 au
Hartree aa energy: 0.7682238372 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6253162661 au
Exchange a energy: -0.6253162661 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.1428435650 au
Nuclear repulsion: 0.1430208677 au
UHF energy: -0.9998226972 au
-------------------------------------------------
UHF HOMO a energy: -13.490391 eV
UHF LUMO a energy: 5.993815 eV
UHF HOMOa-LUMOa gap: 19.484206 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.886516 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 -0.70917448 0.72075275 -0.00022913 -0.09172169 -0.02251702
2 0.00347840 -0.00349840 -0.14713982 -0.18863999 0.01510871
3 0.00644896 -0.00445118 1.64802935 1.96745183 -0.25503010
4 0.00297077 -0.00082003 -1.26771196 -1.53965820 0.25507808
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00007879 -0.00010757 -0.05915018 0.07922288 -0.55041642
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00009490 0.00019445 0.21297249 -0.28519684 1.98880710
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00049502 -0.00058888 -0.11393263 0.15863028 -1.06926986
14 -0.00051253 0.00050739 -0.01571628 -0.01748073 0.00209359
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00051253 0.00050739 -0.01571628 -0.01748073 0.00209359
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00053115 0.00048919 -0.01511978 -0.01814981 0.00298048
20 -0.00078706 0.00057095 -0.17343526 -0.20964832 0.02463387
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00078706 0.00057095 -0.17343526 -0.20964832 0.02463387
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00078584 0.00056718 -0.17681443 -0.20565671 0.02115932
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00004000 -0.00005787 -0.03854694 0.05150734 -0.35944388
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 -0.00004000 -0.00005787 -0.03854694 0.05150734 -0.35944388
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00008971 -0.00012946 -0.08629613 0.11527327 -0.80397644
36 -0.70917536 -0.72075167 -0.00022898 0.09172159 -0.02251696
37 0.00347842 0.00349841 -0.14713983 0.18863998 0.01510861
38 0.00644902 0.00445129 1.64802946 -1.96745177 -0.25502918
39 0.00297058 0.00081978 -1.26771203 1.53965820 0.25507728
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00007882 -0.00010752 0.05915017 0.07922301 0.55041686
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00009499 0.00019430 -0.21297245 -0.28519730 -1.98880871
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00049512 -0.00058877 0.11393261 0.15863053 1.06927091
49 -0.00051253 -0.00050739 -0.01571628 0.01748073 0.00209359
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00051253 -0.00050739 -0.01571628 0.01748073 0.00209359
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00053116 -0.00048919 -0.01511978 0.01814981 0.00298047
55 -0.00078706 -0.00057096 -0.17343527 0.20964831 0.02463377
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00078706 -0.00057096 -0.17343527 0.20964831 0.02463377
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00078585 -0.00056718 -0.17681444 0.20565671 0.02115924
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00004001 -0.00005785 0.03854693 0.05150742 0.35944417
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 0.00004001 -0.00005785 0.03854693 0.05150742 0.35944417
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00008975 -0.00012940 0.08629611 0.11527346 0.80397709
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.07944255
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02216063
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.29531155
4 0.00000000 0.00000000 0.00000000 0.00000000 0.40239914
5 -0.49019326 -0.17817731 -0.36671281 -0.35769480 0.00000000
6 0.17817731 -0.49019326 0.35769480 -0.36671281 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.45655286
8 1.76968470 0.64325172 1.32360201 1.29105267 0.00000000
9 -0.64325172 1.76968470 -1.29105267 1.32360201 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.64522756
11 -0.99720831 -0.36246907 -0.75648925 -0.73788605 0.00000000
12 0.36246907 -0.99720831 0.73788605 -0.75648925 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.02418278
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00092529
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00008914 0.00003240 -0.00006408 -0.00006250 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00092529
18 -0.00003240 0.00008914 0.00006250 -0.00006408 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00265782
20 0.00000000 0.00000000 0.00000000 0.00000000 0.02304496
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00037410 -0.00013598 0.00026580 0.00025927 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.02304496
24 0.00013598 -0.00037410 -0.00025927 0.00026580 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01524443
26 -0.71371210 -0.25942279 -0.53340527 -0.52028804 0.00000000
27 0.11601740 -0.31918175 0.23267989 -0.23854609 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.29537647
29 -0.31918175 -0.11601740 -0.23854609 -0.23267989 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.31920324 -0.11602521 -0.23853052 -0.23266470 0.00000000
32 0.25942279 -0.71371210 0.52028804 -0.53340527 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.29537647
34 0.11602521 -0.31920324 0.23266470 -0.23853052 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.66009362
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07944263
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02216067
38 0.00000000 0.00000000 0.00000000 0.00000000 0.29531192
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.40239943
40 -0.49019964 -0.17817963 0.36670782 0.35768993 0.00000000
41 0.17817963 -0.49019964 -0.35768993 0.36670782 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.45655224
43 1.76970776 0.64326010 -1.32358397 -1.29103508 0.00000000
44 -0.64326010 1.76970776 1.29103508 -1.32358397 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.64522530
46 -0.99722152 -0.36247387 0.75647911 0.73787617 0.00000000
47 0.36247387 -0.99722152 -0.73787617 0.75647911 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.02418161
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00092529
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00008914 -0.00003240 -0.00006408 -0.00006250 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00092529
53 0.00003240 -0.00008914 0.00006250 -0.00006408 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265782
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.02304500
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00037409 0.00013598 0.00026581 0.00025927 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.02304500
59 -0.00013598 0.00037409 -0.00025927 0.00026581 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01524446
61 -0.71372139 -0.25942616 0.53339800 0.52028095 0.00000000
62 0.11601891 -0.31918591 -0.23267671 0.23854284 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.29537606
64 -0.31918591 -0.11601891 0.23854284 0.23267671 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.31920740 -0.11602672 0.23852727 0.23266153 0.00000000
67 0.25942616 -0.71372139 -0.52028095 0.53339800 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.29537606
69 0.11602672 -0.31920740 -0.23266153 0.23852727 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66009271
11 12 13 14 15
1 2.05046217 2.05266958 0.07924502 0.00000000 0.00000000
2 0.94809015 0.91590573 0.05214661 0.00000000 0.00000000
3 -4.89222269 -4.74003137 -0.27012625 0.00000000 0.00000000
4 0.62965334 0.43016383 0.09418893 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.36232064 -0.82840275
6 0.00000000 0.00000000 0.00000000 -0.82840275 -1.36232064
7 -0.00525581 -0.01990873 -1.59702266 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.17158113 3.14474575
9 0.00000000 0.00000000 0.00000000 3.14474575 5.17158113
10 0.02538893 0.06938486 6.05013730 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.98391498 -0.59830106
12 0.00000000 0.00000000 0.00000000 -0.59830106 -0.98391498
13 0.08096752 -0.06777304 -1.12311192 0.00000000 0.00000000
14 0.04138528 0.04395019 0.00048810 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00046634 0.00028357
17 0.04138528 0.04395019 0.00048810 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00028357 0.00046634
19 0.04518856 0.04133051 0.00489502 0.00000000 0.00000000
20 0.70134942 0.67721930 0.04158464 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00295522 -0.00179701
23 0.70134942 0.67721930 0.04158464 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00179701 -0.00295522
25 0.68003914 0.69232487 0.01452049 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.01372173 -1.22450808
27 0.00000000 0.00000000 0.00000000 -0.54761666 -0.90056374
28 -0.00450722 -0.01287978 -1.05747187 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.90056374 -0.54761666
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.90059757 -0.54763723
32 0.00000000 0.00000000 0.00000000 -1.22450808 -2.01372173
33 -0.00450722 -0.01287978 -1.05747187 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.54763723 -0.90059757
35 -0.01062209 -0.02845170 -2.36496912 0.00000000 0.00000000
36 -2.05048054 2.05265127 0.07924491 0.00000000 0.00000000
37 -0.94809834 0.91589725 0.05214652 0.00000000 0.00000000
38 4.89226503 -4.73998757 -0.27012580 0.00000000 0.00000000
39 -0.62965719 0.43015820 0.09418876 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.36233213 -0.82840974
41 0.00000000 0.00000000 0.00000000 -0.82840974 -1.36233213
42 -0.00525604 0.01990868 1.59702384 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.17162480 3.14477231
44 0.00000000 0.00000000 0.00000000 3.14477231 5.17162480
45 0.02538971 -0.06938463 -6.05014182 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.98392337 -0.59830616
47 0.00000000 0.00000000 0.00000000 -0.59830616 -0.98392337
48 0.08096687 0.06777377 1.12311286 0.00000000 0.00000000
49 -0.04138567 0.04394982 0.00048810 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00046633 -0.00028357
52 -0.04138567 0.04394982 0.00048810 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00028357 -0.00046633
54 -0.04518893 0.04133011 0.00489501 0.00000000 0.00000000
55 -0.70135546 0.67721301 0.04158458 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00295522 0.00179702
58 -0.70135546 0.67721301 0.04158458 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00179702 0.00295522
60 -0.68004531 0.69231878 0.01452042 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 2.01373871 -1.22451840
62 0.00000000 0.00000000 0.00000000 -0.54762128 -0.90057133
63 -0.00450737 0.01287974 1.05747264 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.90057133 -0.54762128
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.90060516 -0.54764185
67 0.00000000 0.00000000 0.00000000 -1.22451840 -2.01373871
68 -0.00450737 0.01287974 1.05747264 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.54764185 -0.90060516
70 -0.01062241 0.02845161 2.36497085 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.08580252 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.11146510 0.00000000 0.00000000
3 0.00000000 0.00000000 0.41274061 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.18922501 0.00000000 0.00000000
5 -0.44953399 1.52793573 0.00000000 0.00527371 0.00417893
6 -1.52793573 -0.44953399 0.00000000 0.00417893 -0.00527371
7 0.00000000 0.00000000 -1.58394291 0.00000000 0.00000000
8 1.70751840 -5.80373997 0.00000000 -0.02043628 -0.01619385
9 5.80373997 1.70751840 0.00000000 -0.01619385 0.02043628
10 0.00000000 0.00000000 6.03726986 0.00000000 0.00000000
11 -0.32715804 1.11198813 0.00000000 0.00457056 0.00362174
12 -1.11198813 -0.32715804 0.00000000 0.00362174 -0.00457056
13 0.00000000 0.00000000 -1.21456853 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00515831 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00016357 0.00055597 0.00000000 0.08139996 0.06450189
17 0.00000000 0.00000000 0.00515831 0.00000000 0.00000000
18 -0.00055597 -0.00016357 0.00000000 0.06450189 -0.08139996
19 0.00000000 0.00000000 -0.01206561 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.08031029 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00105208 -0.00357596 0.00000000 -0.59753505 -0.47349088
23 0.00000000 0.00000000 -0.08031029 0.00000000 0.00000000
24 0.00357596 0.00105208 0.00000000 -0.47349088 0.59753505
25 0.00000000 0.00000000 0.03510210 0.00000000 0.00000000
26 -0.66414516 2.25738464 0.00000000 0.00766827 0.00607639
27 -1.00953310 -0.29701474 0.00000000 0.00271745 -0.00342936
28 0.00000000 0.00000000 -1.04359354 0.00000000 0.00000000
29 -0.29701474 1.00953310 0.00000000 0.00342936 0.00271745
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.29700303 1.00949328 0.00000000 0.00342187 0.00271152
32 -2.25738464 -0.66414516 0.00000000 0.00607639 -0.00766827
33 0.00000000 0.00000000 -1.04359354 0.00000000 0.00000000
34 -1.00949328 -0.29700303 0.00000000 0.00271152 -0.00342187
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38 0.00000000 0.00000000 1.29079614 -31.86563874 32.05687462
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41 0.93628618 0.28133585 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.03689773 0.04575196 0.09173201
43 -1.85354027 6.16858511 0.00000000 0.00000000 0.00000000
44 -6.16858511 -1.85354027 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.59785183 -0.16842471 -0.34079176
46 0.13770140 -0.45827048 0.00000000 0.00000000 0.00000000
47 0.45827048 0.13770140 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.51945012 0.05102984 0.08364284
49 0.00000000 0.00000000 0.07900041 3.50441794 -3.51815382
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00010829 -0.00036038 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.07900041 3.50441794 -3.51815382
53 0.00036038 0.00010829 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.09028289 3.51232040 -3.50792388
55 0.00000000 0.00000000 -0.13215756 3.27325768 -3.28232684
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00008665 0.00028836 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.13215756 3.27325768 -3.28232684
59 -0.00028836 -0.00008665 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.14186413 3.25902718 -3.30037791
61 1.03861062 -3.45649786 0.00000000 0.00000000 0.00000000
62 1.54579284 0.46448079 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.63935900 0.03105834 0.06584956
64 0.46448079 -1.54579284 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.46449402 -1.54583686 0.00000000 0.00000000 0.00000000
67 3.45649786 1.03861062 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.63935900 0.03105834 0.06584956
69 1.54583686 0.46449402 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.66732187 0.07177583 0.15017464
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49317661 -0.53572853 -0.08247317 0.02229240 0.01353833
2 0.01393262 -0.01439214 0.23495388 0.27480552 -0.03908729
3 -0.54440205 0.55152637 -1.93583060 -2.26408630 0.38635297
4 0.59252534 -0.64282422 1.13931477 1.43080087 -0.28853648
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00894551 0.01301217 0.07907792 -0.09408749 0.59475210
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.03228106 -0.04706658 -0.28777178 0.34238846 -2.16631280
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01654332 0.02284344 0.14376158 -0.17786388 1.10296385
14 0.00633906 -0.00613616 0.01688431 0.01875624 -0.00302761
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00633906 -0.00613616 0.01688431 0.01875624 -0.00302761
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00624800 -0.00627132 0.01621657 0.01945881 -0.00389903
20 0.05520725 -0.05573351 0.21021196 0.24736590 -0.03962267
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.05520725 -0.05573351 0.21021196 0.24736590 -0.03962267
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25 0.05584898 -0.05487859 0.21366473 0.24349986 -0.03626981
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00581937 0.00850752 0.05169762 -0.06135660 0.38920163
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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 0.00581937 0.00850752 0.05169762 -0.06135660 0.38920163
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35 0.01301283 0.01903045 0.11569767 -0.13728091 0.87051031
36 0.49317818 0.53572729 -0.08247308 -0.02229267 0.01353843
37 0.01393264 0.01439207 0.23495510 -0.27480436 -0.03908718
38 -0.54440332 -0.55152446 -1.93584104 2.26407704 0.38635218
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54 0.00624802 0.00627130 0.01621666 -0.01945874 -0.00389902
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.01301276 0.01903055 -0.11569712 -0.13728155 -0.87051078
6 7 8 9 10
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26 -0.60692656 0.56327518 0.13705137 0.80193911 0.00000000
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29 -0.27142581 0.25190432 0.06129124 0.35863807 0.00000000
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31 -0.27144201 0.25191936 0.06128776 0.35861775 0.00000000
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34 0.25191936 0.27144201 0.35861775 -0.06128776 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.06153740
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46 -0.80515163 0.74724351 -0.18435961 -1.07875743 0.00000000
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51 -0.00007077 0.00006568 0.00001507 0.00008818 0.00000000
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53 0.00006568 0.00007077 0.00008818 -0.00001507 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00369032
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00029399 -0.00027285 -0.00006111 -0.00035756 0.00000000
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59 -0.00027285 -0.00029399 -0.00035756 0.00006111 0.00000000
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61 -0.60693202 0.56328025 -0.13705007 -0.80193150 0.00000000
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69 0.25192162 0.27144445 -0.35861435 0.06128718 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.72360776
11 12 13 14 15
1 2.11496999 2.12135266 -0.07741306 0.00000000 0.00000000
2 0.92963645 0.89984455 -0.05093081 0.00000000 0.00000000
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36 -2.11502455 2.12129817 -0.07741299 0.00000000 0.00000000
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16 17 18 19 20
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51 -0.07823379 0.86467466 0.00000000 0.00000000 0.00000000
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56 0.00000000 0.00000000 -0.45861403 0.05646507 0.37106346
57 0.03794248 -0.41935718 0.00000000 0.00000000 0.00000000
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64 0.00002484 -0.00027460 0.00000000 0.00000000 0.00000000
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69 -0.00026696 -0.00002415 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
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33 0.00000430 0.00000000 0.00000000 -0.00122526 0.00594011
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35 0.00000000 0.00000000 0.00000000 -0.00251959 0.01367001
36 0.00000000 0.00000000 0.00000000 0.13960881 0.18512401
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38 0.00000000 0.00000000 0.00000000 -0.03577591 -0.04182954
39 0.00000000 0.00000000 0.00000000 -0.05865430 -0.08380053
40 0.00000000 -0.00013426 -0.00097786 0.00000000 0.00000000
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47 0.00000000 -0.00053780 0.00007384 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00224773 0.01064390
49 -0.66258786 -0.00000000 -0.00000000 0.43460992 -0.42987360
50 0.06018359 0.00000000 -0.00000000 0.00000000 0.00000000
51 0.00000000 -0.11724100 -0.85392662 0.00000000 0.00000000
52 0.66258786 0.00000000 0.00000000 0.43460992 -0.42987360
53 0.00000000 -0.85392662 0.11724100 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00000000 -0.86322239 0.86771452
55 0.32135039 0.00000000 0.00000000 -0.21190839 0.20689834
56 -0.02918861 -0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.05686148 0.41415146 0.00000000 0.00000000
58 -0.32135039 0.00000000 0.00000000 -0.21190839 0.20689834
59 0.00000000 0.41415146 -0.05686148 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.41787830 -0.42317357
61 0.00000000 -0.00009505 -0.00069228 0.00000000 0.00000000
62 0.00000000 -0.00030960 0.00004251 0.00000000 0.00000000
63 -0.00000346 0.00000000 0.00000000 0.00122388 0.00594038
64 0.00000000 -0.00004251 -0.00030960 0.00000000 0.00000000
65 0.00000031 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00004360 -0.00031755 0.00000000 0.00000000
67 0.00000000 -0.00069228 0.00009505 0.00000000 0.00000000
68 0.00000346 0.00000000 0.00000000 0.00122388 0.00594038
69 0.00000000 -0.00031755 0.00004360 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00251643 0.01367052
61 62 63 64 65
1 -10.29195745 -10.25763880 -2.32566150 0.00000000 0.00000000
2 2.33352196 2.30881472 0.50877097 0.00000000 0.00000000
3 6.77003510 6.77934588 1.58033209 0.00000000 0.00000000
4 2.74997475 2.69673929 0.59414784 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.78193420 -0.54868584
6 0.00000000 0.00000000 0.00000000 0.54868584 -0.78193420
7 -0.17887402 0.17457120 0.90141529 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.21414402 3.65878231
9 0.00000000 0.00000000 0.00000000 -3.65878231 5.21414402
10 1.29403051 -1.26523108 -6.10858640 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.38428626 -0.26965496
12 0.00000000 0.00000000 0.00000000 0.26965496 -0.38428626
13 -0.07520701 0.07187686 0.44264314 0.00000000 0.00000000
14 0.41090299 0.40610562 0.09328075 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00030447 -0.00021364
17 0.41090299 0.40610562 0.09328075 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00021364 -0.00030447
19 0.39884874 0.41899941 0.09442251 0.00000000 0.00000000
20 -0.66962011 -0.66205125 -0.15827270 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00024245 0.00017013
23 -0.66962011 -0.66205125 -0.15827270 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00017013 0.00024245
25 -0.65862536 -0.67392498 -0.15873862 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.92654252 -2.05356468
27 0.00000000 0.00000000 0.00000000 0.91838204 -1.30878960
28 -0.33208304 0.32503817 1.53831270 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.30878960 -0.91838204
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.30875252 -0.91835602
32 0.00000000 0.00000000 0.00000000 2.05356468 -2.92654252
33 -0.33208304 0.32503817 1.53831270 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.91835602 -1.30875252
35 -0.74063764 0.72471437 3.43977601 0.00000000 0.00000000
36 -10.29306710 10.25654001 -2.32560318 0.00000000 0.00000000
37 2.33377163 -2.30856549 0.50875804 0.00000000 0.00000000
38 6.77076870 -6.77862338 1.58029310 0.00000000 0.00000000
39 2.75026638 -2.69644555 0.59413274 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.78197200 -0.54871237
41 0.00000000 0.00000000 0.00000000 0.54871237 -0.78197200
42 0.17885674 0.17459492 -0.90141823 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.21439478 3.65895827
44 0.00000000 0.00000000 0.00000000 -3.65895827 5.21439478
45 -1.29390403 -1.26540061 6.10860435 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.38430487 -0.26966801
47 0.00000000 0.00000000 0.00000000 0.26966801 -0.38430487
48 0.07520004 0.07188714 -0.44264469 0.00000000 0.00000000
49 0.41094694 -0.40606176 0.09327842 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00030445 0.00021363
52 0.41094694 -0.40606176 0.09327842 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00021363 0.00030445
54 0.39889410 -0.41895685 0.09442006 0.00000000 0.00000000
55 -0.66969177 0.66197980 -0.15826888 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00024244 -0.00017012
58 -0.66969177 0.66197980 -0.15826888 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00017012 -0.00024244
60 -0.65869832 0.67385472 -0.15873470 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.92668311 -2.05366333
62 0.00000000 0.00000000 0.00000000 0.91842616 -1.30885248
63 0.33205046 0.32508153 -1.53831710 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.30885248 -0.91842616
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.30881539 -0.91840014
67 0.00000000 0.00000000 0.00000000 2.05366333 -2.92668311
68 0.33205046 0.32508153 -1.53831710 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.91840014 -1.30881539
70 0.74056503 0.72481112 -3.43978588 0.00000000 0.00000000
66 67 68 69 70
1 0.00000000 0.00000000 2.17867165 54.10419434 54.27326129
2 0.00000000 0.00000000 -0.42944062 -26.23094327 -26.28736895
3 0.00000000 0.00000000 -1.55721914 -31.86591387 -32.05726882
4 0.00000000 0.00000000 -0.51155275 -15.25615785 -15.18904592
5 -0.28474508 0.92186738 0.00000000 0.00000000 0.00000000
6 -0.92186738 -0.28474508 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.01761304 -0.04574936 0.09171826
8 1.88966532 -6.11782588 0.00000000 0.00000000 0.00000000
9 6.11782588 1.88966532 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -6.51328831 0.16841768 -0.34075815
11 -0.14019809 0.45389386 0.00000000 0.00000000 0.00000000
12 -0.45389386 -0.14019809 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.51319547 -0.05102566 0.08362932
14 0.00000000 0.00000000 -0.09546271 3.50431641 3.51806572
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00010961 -0.00035485 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.09546271 3.50431641 3.51806572
18 0.00035485 0.00010961 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.10714009 3.51222371 3.50783109
20 0.00000000 0.00000000 0.15731769 3.27301112 3.28209447
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00008747 0.00028318 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.15731769 3.27301112 3.28209447
24 -0.00028318 -0.00008747 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.16738538 3.25877828 3.30014506
26 -1.05949963 3.43014936 0.00000000 0.00000000 0.00000000
27 -1.53400943 -0.47382264 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.61892465 -0.03105712 0.06584444
29 -0.47382264 1.53400943 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.47383587 1.53405226 0.00000000 0.00000000 0.00000000
32 -3.43014936 -1.05949963 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.61892465 -0.03105712 0.06584444
34 -1.53405226 -0.47383587 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 3.62168991 -0.07177435 0.15016352
36 0.00000000 0.00000000 -2.17866451 54.10428231 -54.27317361
37 0.00000000 0.00000000 0.42943895 -26.23098587 26.28732644
38 0.00000000 0.00000000 1.55721464 -31.86596584 32.05721719
39 0.00000000 0.00000000 0.51155074 -15.25618247 15.18902120
40 0.28473161 -0.92182377 0.00000000 0.00000000 0.00000000
41 0.92182377 0.28473161 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.01760947 0.04574922 0.09171833
43 -1.88957545 6.11753492 0.00000000 0.00000000 0.00000000
44 -6.11753492 -1.88957545 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -6.51326392 -0.16841714 -0.34075841
46 0.14019146 -0.45387242 0.00000000 0.00000000 0.00000000
47 0.45387242 0.14019146 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.51319373 0.05102553 0.08362940
49 0.00000000 0.00000000 0.09546241 3.50432211 -3.51806005
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00010961 -0.00035487 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.09546241 3.50432211 -3.51806005
53 0.00035487 0.00010961 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.10713982 3.51222939 -3.50782539
55 0.00000000 0.00000000 -0.15731726 3.27301644 -3.28208917
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00008747 0.00028320 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.15731726 3.27301644 -3.28208917
59 -0.00028320 -0.00008747 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.16738497 3.25878363 -3.30013978
61 1.05944919 -3.42998604 0.00000000 0.00000000 0.00000000
62 1.53393639 0.47380008 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.61891849 0.03105701 0.06584448
64 0.47380008 -1.53393639 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.47381331 -1.53397922 0.00000000 0.00000000 0.00000000
67 3.42998604 1.05944919 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.61891849 0.03105701 0.06584448
69 1.53397922 0.47381331 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.62167615 0.07177411 0.15016362
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50417326
2 -0.49576272
3 0.22026864
4 0.26404358
5 0.45565223
6 0.47526712
7 0.47526712
8 0.48147244
9 0.48147244
10 0.52869910
11 1.12512327
12 1.13037205
13 1.78288347
14 1.82051246
15 1.82051246
16 1.83069666
17 1.83069666
18 1.89581426
19 2.06815720
20 2.06815720
21 2.06821185
22 2.06821185
23 2.06821473
24 2.06821473
25 2.06825656
26 2.06825656
27 2.06958232
28 2.07328530
29 3.05488773
30 3.06234060
31 4.38780566
32 4.42569935
33 4.42569935
34 4.43612209
35 4.43612209
36 4.50326730
37 6.05512477
38 6.05512477
39 6.05512581
40 6.05512581
41 6.05512952
42 6.05512952
43 6.05512971
44 6.05512971
45 6.05513542
46 6.05513542
47 6.05513558
48 6.05513558
49 6.05517988
50 6.05523071
51 8.12099242
52 8.12099242
53 8.12101540
54 8.12101540
55 8.12101671
56 8.12101671
57 8.12102887
58 8.12102887
59 8.12173689
60 8.12276828
61 9.63808942
62 9.64081277
63 9.67944652
64 9.69778451
65 9.69778451
66 9.70291924
67 9.70291924
68 9.73869244
69 22.37308827
70 22.48836532
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.03257887
2 0.06209309
3 0.34357113
4 0.36368820
5 0.52160810
6 0.54146475
7 0.54146475
8 0.54796735
9 0.54796735
10 0.59826429
11 1.22030621
12 1.22500217
13 1.85300561
14 1.88957162
15 1.88957162
16 1.89948537
17 1.89948537
18 1.96265773
19 2.11297875
20 2.11297875
21 2.11301902
22 2.11301902
23 2.11302132
24 2.11302132
25 2.11304702
26 2.11304702
27 2.11446579
28 2.11820897
29 3.13058430
30 3.13799041
31 4.43675792
32 4.47400999
33 4.47400999
34 4.48425556
35 4.48425556
36 4.55033577
37 6.08684573
38 6.08684573
39 6.08684590
40 6.08684590
41 6.08685033
42 6.08685033
43 6.08685050
44 6.08685050
45 6.08685698
46 6.08685698
47 6.08685715
48 6.08685715
49 6.08690124
50 6.08694888
51 8.16516437
52 8.16516437
53 8.16518569
54 8.16518569
55 8.16518681
56 8.16518681
57 8.16519725
58 8.16519725
59 8.16590980
60 8.16692115
61 9.69955598
62 9.70204560
63 9.72326047
64 9.74088457
65 9.74088457
66 9.74596186
67 9.74596186
68 9.78204413
69 22.38509906
70 22.50040478
Total CPU time for UHF = 1.324 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.745 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 | 0.733659 | 19.963889 |
| 2 | 0.739400 | 20.120103 |
| 3 | 0.791562 | 21.539498 |
| 4 | 0.796927 | 21.685487 |
| 5 | 0.972030 | 26.450272 |
| 6 | 0.977495 | 26.598993 |
| 7 | 0.977495 | 26.598993 |
| 8 | 0.978338 | 26.621944 |
| 9 | 0.978338 | 26.621944 |
| 10 | 0.981440 | 26.706348 |
| 11 | 1.040370 | 28.309903 |
| 12 | 1.040370 | 28.309903 |
| 13 | 1.044367 | 28.418665 |
| 14 | 1.044367 | 28.418665 |
| 15 | 1.071795 | 29.165023 |
| 16 | 1.072171 | 29.175253 |
| 17 | 1.627700 | 44.291981 |
| 18 | 1.628098 | 44.302814 |
| 19 | 1.704517 | 46.382271 |
| 20 | 1.704947 | 46.393981 |
-------------------------------------------------------------
*** 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| -13.719253 0.886516| 0.016118 -0.689922| 0.964717 0.984150| -13.703704 0.207529|
| 2| -13.490391 1.689639| 0.008571 -0.819089| 0.964411 0.980985| -13.482125 0.886125|
| 3| 5.993815 9.349047| -0.152152 -1.054118| 0.994100 0.967995| 5.842560 8.328666|
| 4| 7.184992 9.896460| -0.136187 -0.904460| 0.994914 0.971690| 7.049497 9.017605|
| 5| 12.398929 14.193679| -0.268449 -0.559913| 0.991185 0.978424| 12.132846 13.645847|
| 6| 12.932677 14.734006| -0.281242 -0.562581| 0.990894 0.978959| 12.653996 14.183263|
| 7| 12.932677 14.734006| -0.281242 -0.562581| 0.990894 0.978959| 12.653996 14.183263|
| 8| 13.101532 14.910951| -0.286416 -0.570760| 0.990722 0.978551| 12.817773 14.352434|
| 9| 13.101532 14.910951| -0.286416 -0.570760| 0.990722 0.978551| 12.817773 14.352434|
| 10| 14.386635 16.279601| -0.328419 -0.663612| 0.989230 0.971175| 14.061754 15.635118|
| 11| 30.616164 33.206223| -0.548457 -0.450120| 0.815847 0.613265| 30.168707 32.930180|
| 12| 30.758990 33.334007| -0.570053 -0.494218| 0.834473 0.646996| 30.283296 33.014250|
| 13| 48.514730 50.422851| -0.771135 -0.929463| 0.944980 0.928679| 47.786024 49.559678|
| 14| 49.538667 51.417863| -0.836251 -1.026620| 0.949047 0.933218| 48.745026 50.459802|
| 15| 49.538667 51.417863| -0.836251 -1.026620| 0.949047 0.933218| 48.745026 50.459802|
| 16| 49.815794 51.687630| -0.851792 -1.047377| 0.947705 0.931963| 49.008547 50.711514|
| 17| 49.815794 51.687630| -0.851792 -1.047377| 0.947705 0.931963| 49.008547 50.711514|
| 18| 51.587734 53.406637| -0.955312 -1.050198| 0.792870 0.497067| 50.830295 52.884618|
| 19| 56.277424 57.497080| -0.567344 -0.658742| 0.942449 0.945426| 55.742731 56.874289|
| 20| 56.277424 57.497080| -0.567344 -0.658742| 0.942449 0.945426| 55.742731 56.874289|
| 21| 56.278911 57.498176| -0.556559 -0.656522| 0.955799 0.951037| 55.746953 56.873799|
| 22| 56.278911 57.498176| -0.556559 -0.656522| 0.955799 0.951037| 55.746953 56.873799|
| 23| 56.278989 57.498239| -0.556059 -0.655983| 0.955768 0.951001| 55.747526 56.874398|
| 24| 56.278989 57.498239| -0.556059 -0.655983| 0.955768 0.951001| 55.747526 56.874398|
| 25| 56.280128 57.498938| -0.560402 -0.653039| 0.943962 0.945658| 55.751129 56.881386|
| 26| 56.280128 57.498938| -0.560402 -0.653039| 0.943962 0.945658| 55.751129 56.881386|
| 27| 56.316203 57.537545| -0.585819 -0.661436| 0.898898 0.938601| 55.789612 56.916720|
| 28| 56.416967 57.639402| -0.578186 -0.663154| 0.909363 0.939488| 55.891185 57.016376|
| 29| 83.127729 85.187538| 0.508750 0.342690| 0.693717 0.700987| 83.480658 85.427759|
| 30| 83.330532 85.389068| 0.502431 0.320509| 0.696057 0.699823| 83.680253 85.613367|
| 31| 119.398274 120.730332| -0.598600 -0.628800| 0.860069 0.881775| 118.883436 120.175872|
| 32| 120.429413 121.744013| -0.707843 -0.717284| 0.773197 0.809764| 119.882111 121.163182|
| 33| 120.429413 121.744013| -0.707843 -0.717284| 0.773197 0.809764| 119.882111 121.163182|
| 34| 120.713031 122.022809| -0.655553 -0.762028| 0.674594 0.844231| 120.270799 121.379482|
| 35| 120.713031 122.022809| -0.655553 -0.762028| 0.674594 0.844231| 120.270799 121.379482|
| 36| 122.540145 123.820943| -0.766431 -0.818703| 0.796802 0.840509| 121.929451 123.132816|
| 37| 164.768338 165.631509| -0.760512 -0.798909| 0.959801 0.957855| 164.038397 164.866270|
| 38| 164.768338 165.631509| -0.760512 -0.798909| 0.959801 0.957855| 164.038397 164.866270|
| 39| 164.768366 165.631513| -0.760583 -0.798909| 0.959795 0.957855| 164.038362 164.866275|
| 40| 164.768366 165.631513| -0.760583 -0.798909| 0.959795 0.957855| 164.038362 164.866275|
| 41| 164.768467 165.631634| -0.760952 -0.799362| 0.960082 0.957960| 164.037891 164.865877|
| 42| 164.768467 165.631634| -0.760952 -0.799362| 0.960082 0.957960| 164.037891 164.865877|
| 43| 164.768472 165.631639| -0.760953 -0.799361| 0.960082 0.957960| 164.037895 164.865882|
| 44| 164.768472 165.631639| -0.760953 -0.799361| 0.960082 0.957960| 164.037895 164.865882|
| 45| 164.768627 165.631815| -0.761198 -0.799629| 0.960110 0.957990| 164.037793 164.865779|
| 46| 164.768627 165.631815| -0.761198 -0.799629| 0.960110 0.957990| 164.037793 164.865779|
| 47| 164.768632 165.631820| -0.761198 -0.799629| 0.960110 0.957990| 164.037798 164.865784|
| 48| 164.768632 165.631820| -0.761198 -0.799629| 0.960110 0.957990| 164.037798 164.865784|
| 49| 164.769837 165.633019| -0.760063 -0.798628| 0.959755 0.957789| 164.040363 164.868102|
| 50| 164.771220 165.634316| -0.760204 -0.798747| 0.959747 0.957804| 164.041617 164.869272|
| 51| 220.983460 222.185440| -2.221838 -2.315883| 0.866559 0.859603| 219.058106 220.194699|
| 52| 220.983460 222.185440| -2.221838 -2.315883| 0.866559 0.859603| 219.058106 220.194699|
| 53| 220.984085 222.186020| -2.228939 -2.323297| 0.867280 0.860703| 219.050971 220.186352|
| 54| 220.984085 222.186020| -2.228939 -2.323297| 0.867280 0.860703| 219.050971 220.186352|
| 55| 220.984121 222.186050| -2.228925 -2.323283| 0.867279 0.860702| 219.051020 220.186396|
| 56| 220.984121 222.186050| -2.228925 -2.323283| 0.867279 0.860702| 219.051020 220.186396|
| 57| 220.984451 222.186334| -2.221874 -2.315930| 0.866582 0.859652| 219.059015 220.195441|
| 58| 220.984451 222.186334| -2.221874 -2.315930| 0.866582 0.859652| 219.059015 220.195441|
| 59| 221.003718 222.205724| -2.222433 -2.323777| 0.858359 0.838905| 219.096072 220.256297|
| 60| 221.031783 222.233244| -2.224312 -2.316828| 0.863255 0.851143| 219.111634 220.261292|
| 61| 262.265772 263.938362| -2.738900 -2.838490| 0.888334 0.887292| 259.832713 261.419794|
| 62| 262.339878 264.006108| -2.733739 -2.857932| 0.887994 0.885803| 259.912334 261.474543|
| 63| 263.391156 264.583394| -1.674139 -1.785879| 0.930187 0.924895| 261.833893 262.931643|
| 64| 263.890158 265.062970| -1.698276 -1.766015| 0.929217 0.926016| 262.312091 263.427612|
| 65| 263.890158 265.062970| -1.698276 -1.766015| 0.929217 0.926016| 262.312091 263.427612|
| 66| 264.029881 265.201130| -1.708045 -1.776104| 0.928563 0.925331| 262.443853 263.557647|
| 67| 264.029881 265.201130| -1.708045 -1.776104| 0.928563 0.925331| 262.443853 263.557647|
| 68| 265.003319 266.182979| -1.803797 -1.894778| 0.914675 0.912316| 263.353432 264.454343|
| 69| 608.802741 609.129572| -0.928204 -0.931848| 0.968030 0.967784| 607.904213 608.227744|
| 70| 611.939590 612.267200| -1.049900 -1.054541| 0.959026 0.958683| 610.932708 611.256230|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: 0.207529 eV
UG0W0 HOMO-LUMO gap : 0.207529 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028112 au
RPA@UG0W0 correlation energy: -0.028289 au
GM@UG0W0 total energy : -1.053970 au
GM@UG0W0 correlation energy: -0.054147 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.023983 | 0.652599 |
| 2 | 0.024140 | 0.656874 |
| 3 | 0.369604 | 10.057424 |
| 4 | 0.369828 | 10.063540 |
| 5 | 0.456218 | 12.414332 |
| 6 | 0.456550 | 12.423347 |
| 7 | 0.582082 | 15.839248 |
| 8 | 0.583623 | 15.881186 |
| 9 | 0.598484 | 16.285584 |
| 10 | 0.598484 | 16.285584 |
| 11 | 0.598649 | 16.290056 |
| 12 | 0.598649 | 16.290056 |
| 13 | 0.708339 | 19.274874 |
| 14 | 0.709315 | 19.301450 |
| 15 | 0.882806 | 24.022373 |
| 16 | 0.884121 | 24.058161 |
| 17 | 0.884121 | 24.058161 |
| 18 | 0.884316 | 24.063460 |
| 19 | 0.884316 | 24.063460 |
| 20 | 0.884567 | 24.070299 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.652599 eV f = 0.0000 <S**2> = 0.0031
-------------------------------------------------------------
1A -> 2B = 0.632816
1A -> 4B = 0.260612
2A -> 1B = 0.653623
2A -> 3B = -0.308370
-------------------------------------------------------------
Excitation n. 2: 0.656874 eV f = 0.0000 <S**2> = 1.9969
-------------------------------------------------------------
1A -> 1B = 0.635941
1A -> 3B = -0.301999
2A -> 2B = 0.651279
2A -> 4B = 0.265991
-------------------------------------------------------------
Excitation n. 3: 10.057424 eV f = 0.0000 <S**2> = 0.2945
-------------------------------------------------------------
1A -> 2B = 0.620518
1A -> 4B = 0.135359
2A -> 1B = -0.745499
2A -> 3B = -0.184887
-------------------------------------------------------------
Excitation n. 4: 10.063540 eV f = 0.0000 <S**2> = 0.2810
-------------------------------------------------------------
1A -> 1B = -0.757779
1A -> 3B = -0.157593
2A -> 2B = 0.616361
2A -> 4B = 0.116834
-------------------------------------------------------------
Excitation n. 5: 12.414332 eV f = 0.0000 <S**2> = 0.9450
-------------------------------------------------------------
1A -> 1B = 0.131577
1A -> 3B = 0.649191
1A -> 5B = -0.109252
2A -> 2B = 0.435761
2A -> 4B = -0.582681
-------------------------------------------------------------
Excitation n. 6: 12.423347 eV f = 0.0000 <S**2> = 0.9203
-------------------------------------------------------------
1A -> 2B = -0.457407
1A -> 4B = 0.548038
2A -> 1B = -0.115526
2A -> 3B = -0.667717
2A -> 5B = 0.106368
-------------------------------------------------------------
Excitation n. 7: 15.839248 eV f = 0.0000 <S**2> = 0.9273
-------------------------------------------------------------
1A -> 4B = -0.418379
1A -> 10B = 0.505155
2A -> 3B = -0.376736
2A -> 5B = -0.646490
-------------------------------------------------------------
Excitation n. 8: 15.881186 eV f = 0.0000 <S**2> = 0.9208
-------------------------------------------------------------
1A -> 3B = 0.400482
1A -> 5B = 0.624107
2A -> 4B = 0.410050
2A -> 10B = -0.520565
-------------------------------------------------------------
Excitation n. 9: 16.285584 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.676568
1A -> 9B = 0.118339
2A -> 6B = -0.285359
2A -> 7B = -0.664374
-------------------------------------------------------------
Excitation n. 10: 16.285584 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.118339
1A -> 9B = -0.676568
2A -> 6B = -0.664374
2A -> 7B = 0.285359
-------------------------------------------------------------
Excitation n. 11: 16.290056 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.480646
1A -> 7B = -0.510056
2A -> 8B = 0.698431
2A -> 9B = -0.124838
-------------------------------------------------------------
Excitation n. 12: 16.290056 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.510056
1A -> 7B = 0.480646
2A -> 8B = -0.124838
2A -> 9B = -0.698431
-------------------------------------------------------------
Excitation n. 13: 19.274874 eV f = 0.0000 <S**2> = 0.8715
-------------------------------------------------------------
1A -> 3B = 0.530710
1A -> 5B = -0.446996
2A -> 4B = 0.624604
2A -> 10B = 0.353489
-------------------------------------------------------------
Excitation n. 14: 19.301450 eV f = 0.0000 <S**2> = 0.8717
-------------------------------------------------------------
1A -> 4B = -0.649120
1A -> 10B = -0.331435
2A -> 3B = -0.511623
2A -> 5B = 0.451086
-------------------------------------------------------------
Excitation n. 15: 24.022373 eV f = 0.0000 <S**2> = 0.9973
-------------------------------------------------------------
1A -> 3B = -0.100020
1A -> 5B = -0.622767
2A -> 10B = -0.768548
-------------------------------------------------------------
Excitation n. 16: 24.058161 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.548519
1A -> 7B = -0.453120
2A -> 8B = -0.670981
2A -> 9B = 0.208667
-------------------------------------------------------------
Excitation n. 17: 24.058161 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.453120
1A -> 7B = 0.548519
2A -> 8B = 0.208667
2A -> 9B = 0.670981
-------------------------------------------------------------
Excitation n. 18: 24.063460 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.668737
1A -> 9B = 0.279677
2A -> 6B = -0.570146
2A -> 7B = -0.386583
-------------------------------------------------------------
Excitation n. 19: 24.063460 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.279677
1A -> 9B = -0.668737
2A -> 6B = 0.386583
2A -> 7B = -0.570146
-------------------------------------------------------------
Excitation n. 20: 24.070299 eV f = 0.0000 <S**2> = 0.9968
-------------------------------------------------------------
1A -> 10B = -0.788047
2A -> 3B = -0.103535
2A -> 5B = -0.597611
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 = -0.9998226972
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.628 seconds
Total CPU time for QuAcK = 18.490 seconds
Reference in New Issue Copy Permalink