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sfBSE/output/H2/SF-BSE/h2_sf_bse_1.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000139 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.460435 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 0.9448630627
------------------
Nuclear repulsion energy = 1.0583544214
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.169 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.5256886693 | -0.7572839291 | 1.000000 |
| 2 | -0.5665795965 | -0.6759340552 | 0.016765 |
| 3 | -0.5718255413 | -0.6532039502 | 0.008128 |
| 4 | -0.5729094075 | -0.6457426316 | 0.005383 |
| 5 | -0.5731901951 | -0.6428682612 | 0.003182 |
| 6 | -0.5732785498 | -0.6416236459 | 0.001955 |
| 7 | -0.5733150269 | -0.6410450073 | 0.001335 |
| 8 | -0.5733348604 | -0.6407649550 | 0.001028 |
| 9 | -0.5733476919 | -0.6406261399 | 0.000822 |
| 10 | -0.5733566607 | -0.6405561503 | 0.000688 |
| 11 | -0.5733631115 | -0.6405203022 | 0.000582 |
| 12 | -0.5733677969 | -0.6405016130 | 0.000495 |
| 13 | -0.5733712110 | -0.6404916561 | 0.000421 |
| 14 | -0.5733737014 | -0.6404862082 | 0.000359 |
| 15 | -0.5733755185 | -0.6404831312 | 0.000307 |
| 16 | -0.5733768445 | -0.6404813304 | 0.000262 |
| 17 | -0.5733778121 | -0.6404802361 | 0.000224 |
| 18 | -0.5733785182 | -0.6404795464 | 0.000191 |
| 19 | -0.5733790334 | -0.6404790969 | 0.000164 |
| 20 | -0.5733794094 | -0.6404787956 | 0.000140 |
| 21 | -0.5733796838 | -0.6404785889 | 0.000119 |
| 22 | -0.5733798840 | -0.6404784445 | 0.000102 |
| 23 | -0.5733800302 | -0.6404783424 | 0.000087 |
| 24 | -0.5733801368 | -0.6404782695 | 0.000074 |
| 25 | -0.5733802146 | -0.6404782171 | 0.000064 |
| 26 | -0.5733802714 | -0.6404781793 | 0.000054 |
| 27 | -0.5733803128 | -0.6404781518 | 0.000046 |
| 28 | -0.5733803430 | -0.6404781319 | 0.000040 |
| 29 | -0.5733803651 | -0.6404781174 | 0.000034 |
| 30 | -0.5733803812 | -0.6404781069 | 0.000029 |
| 31 | -0.5733803929 | -0.6404780992 | 0.000025 |
| 32 | -0.5733804015 | -0.6404780936 | 0.000021 |
| 33 | -0.5733804078 | -0.6404780895 | 0.000018 |
| 34 | -0.5733804123 | -0.6404780865 | 0.000015 |
| 35 | -0.5733804157 | -0.6404780843 | 0.000013 |
| 36 | -0.5733804181 | -0.6404780828 | 0.000011 |
| 37 | -0.5733804199 | -0.6404780816 | 0.000010 |
| 38 | -0.5733804212 | -0.6404780808 | 0.000008 |
| 39 | -0.5733804221 | -0.6404780801 | 0.000007 |
| 40 | -0.5733804228 | -0.6404780797 | 0.000006 |
| 41 | -0.5733804233 | -0.6404780794 | 0.000005 |
| 42 | -0.5733804237 | -0.6404780791 | 0.000004 |
| 43 | -0.5733804239 | -0.6404780790 | 0.000004 |
| 44 | -0.5733804241 | -0.6404780788 | 0.000003 |
| 45 | -0.5733804243 | -0.6404780787 | 0.000003 |
| 46 | -0.5733804244 | -0.6404780787 | 0.000002 |
| 47 | -0.5733804244 | -0.6404780786 | 0.000002 |
| 48 | -0.5733804245 | -0.6404780786 | 0.000002 |
| 49 | -0.5733804245 | -0.6404780786 | 0.000001 |
| 50 | -0.5733804246 | -0.6404780785 | 0.000001 |
| 51 | -0.5733804246 | -0.6404780785 | 0.000001 |
| 52 | -0.5733804246 | -0.6404780785 | 0.000001 |
| 53 | -0.5733804246 | -0.6404780785 | 0.000001 |
| 54 | -0.5733804246 | -0.6404780785 | 0.000001 |
| 55 | -0.5733804246 | -0.6404780785 | 0.000001 |
| 56 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 57 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 58 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 59 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 60 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 61 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 62 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 63 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 64 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 65 | -0.5733804246 | -0.6404780785 | 0.000000 |
| 66 | -0.5733804246 | -0.6404780785 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9880467290 au
One-electron a energy: -1.9880467290 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.2980944184 au
Kinetic a energy: 1.2980944184 au
Kinetic b energy: 0.0000000000 au
Potential energy: -3.2861411473 au
Potential a energy: -3.2861411473 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3563118829 au
Two-electron aa energy: 0.3563118829 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9967899614 au
Hartree aa energy: 0.9967899614 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6404780785 au
Exchange a energy: -0.6404780785 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.6317348460 au
Nuclear repulsion: 1.0583544214 au
UHF energy: -0.5733804246 au
-------------------------------------------------
UHF HOMO a energy: -4.245393 eV
UHF LUMO a energy: 2.957410 eV
UHF HOMOa-LUMOa gap: 7.202802 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -6.666607 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 -0.000031 0.000031
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.20486731 -0.35973698 0.10564986 0.00000000 0.00000000
2 0.03227525 0.03024335 0.01450491 0.00000000 0.00000000
3 0.41860859 1.08278376 1.01709586 0.00000000 0.00000000
4 0.33516700 -2.84572652 -0.99896922 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.02431176 0.37170513
6 0.00000000 0.00000000 0.00000000 0.37170513 0.02431176
7 -0.01803103 0.03385330 -0.02255684 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.08561850 -1.30903047
9 0.00000000 0.00000000 0.00000000 -1.30903047 -0.08561850
10 0.00280303 -0.00299473 0.06685375 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.04847045 0.74106985
12 0.00000000 0.00000000 0.00000000 0.74106985 0.04847045
13 0.01483682 0.29549263 -0.03391775 0.00000000 0.00000000
14 0.00034817 -0.00614898 -0.01641998 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00004234 -0.00064741
17 0.00034817 -0.00614898 -0.01641998 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00064741 -0.00004234
19 -0.00691751 0.00443931 -0.03873619 0.00000000 0.00000000
20 -0.00795433 -0.04945417 -0.14001852 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00111273 0.01701263
23 -0.00795433 -0.04945417 -0.14001852 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.01701263 0.00111273
25 0.00066189 -0.02375955 -0.22228707 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.03538927 0.54107039
27 0.00000000 0.00000000 0.00000000 0.24197404 0.01582656
28 -0.00308239 0.00750689 -0.01678050 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.01582656 0.24197404
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.01620341 0.24773560
32 0.00000000 0.00000000 0.00000000 0.54107039 0.03538927
33 -0.00308239 0.00750689 -0.01678050 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.24773560 0.01620341
35 -0.00992856 0.02624881 -0.07386450 0.00000000 0.00000000
36 -1.20486661 0.35973569 0.10565205 0.00000000 0.00000000
37 0.03227547 -0.03024364 0.01450357 0.00000000 0.00000000
38 0.41860830 -1.08278887 1.01707225 0.00000000 0.00000000
39 0.33516643 2.84573326 -0.99894008 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.02431175 0.37170497
41 0.00000000 0.00000000 0.00000000 0.37170497 0.02431175
42 0.01803107 0.03385319 0.02255716 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.08561848 -1.30903016
44 0.00000000 0.00000000 0.00000000 -1.30903016 -0.08561848
45 -0.00280301 -0.00299432 -0.06685325 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.04847034 0.74106820
47 0.00000000 0.00000000 0.00000000 0.74106820 0.04847034
48 -0.01483665 0.29549221 0.03392229 0.00000000 0.00000000
49 0.00034818 0.00614906 -0.01641986 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00004235 0.00064743
52 0.00034818 0.00614906 -0.01641986 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00064743 0.00004235
54 -0.00691752 -0.00443913 -0.03873625 0.00000000 0.00000000
55 -0.00795427 0.04945482 -0.14001769 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00111272 -0.01701242
58 -0.00795427 0.04945482 -0.14001769 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.01701242 -0.00111272
60 0.00066192 0.02376069 -0.22228671 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.03538926 0.54107019
62 0.00000000 0.00000000 0.00000000 0.24197394 0.01582656
63 0.00308240 0.00750680 0.01678051 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.01582656 0.24197394
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.01620340 0.24773548
67 0.00000000 0.00000000 0.00000000 0.54107019 0.03538926
68 0.00308240 0.00750680 0.01678051 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.24773548 0.01620340
70 0.00992858 0.02624842 0.07386470 0.00000000 0.00000000
6 7 8 9 10
1 -0.08900234 0.42983507 0.00000000 0.00000000 -1.64189839
2 -1.20285749 -0.57201447 0.00000000 0.00000000 -0.57091731
3 -12.56163350 -1.77090833 0.00000000 0.00000000 3.68292386
4 5.50312905 0.58491662 0.00000000 0.00000000 -0.25462875
5 0.00000000 0.00000000 -0.34546882 0.00726347 0.00000000
6 0.00000000 0.00000000 -0.00726347 -0.34546882 0.00000000
7 -0.06365464 0.23924967 0.00000000 0.00000000 -0.01183312
8 0.00000000 0.00000000 0.20149297 -0.00423638 0.00000000
9 0.00000000 0.00000000 0.00423638 0.20149297 0.00000000
10 -0.55487932 -0.58670570 0.00000000 0.00000000 -0.10411296
11 0.00000000 0.00000000 -3.14498106 0.06612315 0.00000000
12 0.00000000 0.00000000 -0.06612315 -3.14498106 0.00000000
13 -2.18995610 2.27821767 0.00000000 0.00000000 1.00906980
14 0.05126163 0.02579673 0.00000000 0.00000000 -0.04314607
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.06642231 0.00139653 0.00000000
17 0.05126163 0.02579673 0.00000000 0.00000000 -0.04314607
18 0.00000000 0.00000000 -0.00139653 -0.06642231 0.00000000
19 -0.02599739 0.06357223 0.00000000 0.00000000 -0.14063527
20 0.33311406 0.04962032 0.00000000 0.00000000 -0.64781559
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.69825753 0.01468085 0.00000000
23 0.33311406 0.04962032 0.00000000 0.00000000 -0.64781559
24 0.00000000 0.00000000 -0.01468085 -0.69825753 0.00000000
25 0.05610849 0.78242090 0.00000000 0.00000000 -0.63272299
26 0.00000000 0.00000000 -0.41393439 0.00870296 0.00000000
27 0.00000000 0.00000000 -0.00389208 -0.18511709 0.00000000
28 0.03068624 0.14302659 0.00000000 0.00000000 0.00252980
29 0.00000000 0.00000000 -0.18511709 0.00389208 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.29167358 0.00613243 0.00000000
32 0.00000000 0.00000000 -0.00870296 -0.41393439 0.00000000
33 0.03068624 0.14302659 0.00000000 0.00000000 0.00252980
34 0.00000000 0.00000000 -0.00613243 -0.29167358 0.00000000
35 -0.00805076 0.45573267 0.00000000 0.00000000 -0.09667125
36 0.08900354 0.42983423 0.00000000 0.00000000 -1.64189743
37 1.20285725 -0.57203087 0.00000000 0.00000000 -0.57093815
38 12.56163373 -1.77098569 0.00000000 0.00000000 3.68280492
39 -5.50313055 0.58492248 0.00000000 0.00000000 -0.25462390
40 0.00000000 0.00000000 0.34546898 -0.00726348 0.00000000
41 0.00000000 0.00000000 0.00726348 0.34546898 0.00000000
42 -0.06365470 -0.23924961 0.00000000 0.00000000 0.01183328
43 0.00000000 0.00000000 -0.20149370 0.00423640 0.00000000
44 0.00000000 0.00000000 -0.00423640 -0.20149370 0.00000000
45 -0.55487925 0.58671068 0.00000000 0.00000000 0.10412061
46 0.00000000 0.00000000 3.14498152 -0.06612316 0.00000000
47 0.00000000 0.00000000 0.06612316 3.14498152 0.00000000
48 -2.18995749 -2.27819578 0.00000000 0.00000000 -1.00903824
49 -0.05126164 0.02579676 0.00000000 0.00000000 -0.04314593
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.06642229 0.00139653 0.00000000
52 -0.05126164 0.02579676 0.00000000 0.00000000 -0.04314593
53 0.00000000 0.00000000 -0.00139653 -0.06642229 0.00000000
54 0.02599736 0.06357213 0.00000000 0.00000000 -0.14063549
55 -0.33311420 0.04961916 0.00000000 0.00000000 -0.64781605
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.69825776 0.01468085 0.00000000
58 -0.33311420 0.04961916 0.00000000 0.00000000 -0.64781605
59 0.00000000 0.00000000 -0.01468085 -0.69825776 0.00000000
60 -0.05610860 0.78241737 0.00000000 0.00000000 -0.63272684
61 0.00000000 0.00000000 0.41393462 -0.00870296 0.00000000
62 0.00000000 0.00000000 0.00389208 0.18511719 0.00000000
63 0.03068623 -0.14302656 0.00000000 0.00000000 -0.00252991
64 0.00000000 0.00000000 0.18511719 -0.00389208 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.29167376 -0.00613243 0.00000000
67 0.00000000 0.00000000 0.00870296 0.41393462 0.00000000
68 0.03068623 -0.14302656 0.00000000 0.00000000 -0.00252991
69 0.00000000 0.00000000 0.00613243 0.29167376 0.00000000
70 -0.00805079 -0.45573254 0.00000000 0.00000000 0.09667123
11 12 13 14 15
1 0.45639433 -1.59409006 0.00000000 0.00000000 0.00000000
2 -15.49034458 -8.94361018 0.00000000 0.00000000 0.00000000
3 -73.94382338 -22.36250476 0.00000000 0.00000000 0.00000000
4 3.16567375 -1.84522958 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.43753088 -1.12460578 0.00000000
6 0.00000000 0.00000000 1.12460578 0.43753088 0.00000000
7 -0.11448187 0.15852773 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -1.70426975 4.38056303 0.00000000
9 0.00000000 0.00000000 -4.38056303 -1.70426975 0.00000000
10 -5.53366002 -2.24549619 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.33211531 -0.85365127 0.00000000
12 0.00000000 0.00000000 0.85365127 0.33211531 0.00000000
13 -20.17416588 -8.67115152 0.00000000 0.00000000 0.00000000
14 0.09899377 -0.08711262 0.00000000 0.00000000 -0.07109116
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00014826
16 0.00000000 0.00000000 -0.00240144 0.00617254 0.00000000
17 0.09899377 -0.08711262 0.00000000 0.00000000 0.07109116
18 0.00000000 0.00000000 -0.00617254 -0.00240144 0.00000000
19 -0.15700963 -0.00104600 0.00000000 0.00000000 0.00000000
20 -0.42165897 -1.58349962 0.00000000 0.00000000 0.50184512
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00104661
22 0.00000000 0.00000000 0.00795970 -0.02045919 0.00000000
23 -0.42165897 -1.58349962 0.00000000 0.00000000 -0.50184512
24 0.00000000 0.00000000 0.02045919 0.00795970 0.00000000
25 -2.86882188 -2.53980154 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 0.66262598 -1.70317809 0.00000000
27 0.00000000 0.00000000 0.76168440 0.29633535 0.00000000
28 0.07002697 -0.07131534 0.00000000 0.00000000 -0.01036339
29 0.00000000 0.00000000 0.29633535 -0.76168440 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00002161
31 0.00000000 0.00000000 0.30504326 -0.78406674 0.00000000
32 0.00000000 0.00000000 1.70317809 0.66262598 0.00000000
33 0.07002697 -0.07131534 0.00000000 0.00000000 0.01036339
34 0.00000000 0.00000000 0.78406674 0.30504326 0.00000000
35 -0.01498591 -0.03037184 0.00000000 0.00000000 0.00000000
36 -0.45639682 1.59409125 0.00000000 0.00000000 0.00000000
37 15.49034153 8.94360953 0.00000000 0.00000000 0.00000000
38 73.94382792 22.36250311 0.00000000 0.00000000 0.00000000
39 -3.16567360 1.84522967 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.43753071 -1.12460534 0.00000000
41 0.00000000 0.00000000 1.12460534 0.43753071 0.00000000
42 -0.11448147 0.15852842 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -1.70426972 4.38056295 0.00000000
44 0.00000000 0.00000000 -4.38056295 -1.70426972 0.00000000
45 -5.53366193 -2.24549927 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.33211455 -0.85364934 0.00000000
47 0.00000000 0.00000000 0.85364934 0.33211455 0.00000000
48 -20.17416998 -8.67115178 0.00000000 0.00000000 0.00000000
49 -0.09899376 0.08711265 0.00000000 0.00000000 -0.07109116
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00014826
51 0.00000000 0.00000000 0.00240148 -0.00617264 0.00000000
52 -0.09899376 0.08711265 0.00000000 0.00000000 0.07109116
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54 0.69351819 0.00000000 0.00000000 -0.74909012 -3.33712551
55 -1.45517038 0.59798602 0.00009409 1.37067089 -1.41106509
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58 -1.45517038 -0.59798602 -0.00009409 1.37067089 -1.41106509
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60 1.51857506 0.00000000 0.00000000 -3.52276755 -2.94217942
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -2.54505921 -1.20984293 -0.00019036 -1.73486924 -0.33819778
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00021980 -1.39700629 0.00000000 0.00000000
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68 -2.54505921 1.20984293 0.00019036 -1.73486924 -0.33819778
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70 -6.91566332 0.00000000 0.00000000 -3.08640726 0.63666562
66 67 68 69 70
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2 0.00000000 0.00000000 125.91555829 -24.37121322 -26.30575647
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4 0.00000000 0.00000000 -0.06600629 -17.16618476 -19.92328473
5 1.32690066 -3.13919588 0.00000000 0.00000000 0.00000000
6 3.13919588 1.32690066 0.00000000 0.00000000 0.00000000
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8 1.35608281 -3.20823533 -0.00000000 0.00000000 0.00000000
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16 1.38289562 -3.27166935 0.00000000 0.00000000 0.00000000
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24 2.00771307 0.84863637 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 25.07972455 0.87504785 2.96479028
26 0.23706307 -0.56084637 0.00000000 0.00000000 0.00000000
27 0.25081812 0.10601783 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -15.97162560 -0.34260049 -0.27187408
29 0.10601783 -0.25081812 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.83278318 -1.97020741 0.00000000 0.00000000 0.00000000
32 0.56084637 0.23706307 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -15.97162560 -0.34260049 -0.27187408
34 1.97020741 0.83278318 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -33.39178484 -2.21894803 0.46042098
36 0.00000000 0.00000000 -6.77473089 59.05127827 -70.88788373
37 0.00000000 0.00000000 -125.91555826 -24.37121486 26.30575610
38 0.00000000 0.00000000 -10.01337050 -32.07652070 35.64233847
39 0.00000000 0.00000000 0.06600629 -17.16618510 19.92328442
40 -1.32690064 3.13919583 0.00000000 0.00000000 0.00000000
41 -3.13919583 -1.32690064 0.00000000 0.00000000 0.00000000
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43 -1.35608279 3.20823527 0.00000000 0.00000000 0.00000000
44 -3.20823527 -1.35608279 -0.00000000 0.00000000 0.00000000
45 0.00000000 -0.00000000 124.54986716 -1.05390469 0.72931298
46 -0.46566942 1.10168572 0.00000000 0.00000000 0.00000000
47 -1.10168572 -0.46566942 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 7.98773306 1.04824771 1.21916780
49 0.00000000 0.00000000 1.17152573 3.31354438 -3.03368163
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 1.38289563 -3.27166938 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 1.17152573 3.31354438 -3.03368163
53 3.27166938 1.38289563 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -1.59848878 1.79512705 -4.88083875
55 0.00000000 0.00000000 -10.41146076 2.41779014 -2.57920972
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.84863638 -2.00771309 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -10.41146076 2.41779014 -2.57920972
59 2.00771309 0.84863638 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -25.07972461 0.87504776 -2.96479028
61 -0.23706307 0.56084637 0.00000000 0.00000000 0.00000000
62 -0.25081812 -0.10601783 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -15.97162570 0.34260045 -0.27187406
64 -0.10601783 0.25081812 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.83278321 1.97020750 0.00000000 0.00000000 0.00000000
67 -0.56084637 -0.23706307 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -15.97162570 0.34260045 -0.27187406
69 -1.97020750 -0.83278321 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -33.39178507 2.21894797 0.46042107
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.93746521 -0.28421701 -0.17718505 0.00000000 0.00000000
2 -0.07702662 -0.02632618 -0.03948210 0.00000000 0.00000000
3 -0.26612876 2.70070069 -1.29027827 0.00000000 0.00000000
4 -0.13706770 -4.32078009 1.10921277 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.01139616 -0.40733453
6 0.00000000 0.00000000 0.00000000 0.40733453 0.01139616
7 0.01305158 0.05146188 0.04874563 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.04119116 1.47230103
9 0.00000000 0.00000000 0.00000000 -1.47230103 -0.04119116
10 -0.01396888 -0.00128365 -0.12511930 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.02179107 -0.77888108
12 0.00000000 0.00000000 0.00000000 0.77888108 0.02179107
13 0.04248584 0.36067279 0.24585396 0.00000000 0.00000000
14 0.00187137 -0.01983844 0.01908394 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00005813 0.00207789
17 0.00187137 -0.01983844 0.01908394 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00207789 -0.00005813
19 0.00398843 0.00693051 0.04858611 0.00000000 0.00000000
20 0.00348416 -0.16809875 0.15766951 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00073794 -0.02637632
23 0.00348416 -0.16809875 0.15766951 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.02637632 0.00073794
25 0.00260660 -0.12423555 0.32202508 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.01672054 -0.59764457
27 0.00000000 0.00000000 0.00000000 0.26727478 0.00747765
28 0.00400539 0.00130049 0.03213037 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00747765 -0.26727478
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31 0.00000000 0.00000000 0.00000000 0.00773038 -0.27630804
32 0.00000000 0.00000000 0.00000000 0.59764457 0.01672054
33 0.00400539 0.00130049 0.03213037 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.27630804 0.00773038
35 0.00953742 0.03148239 0.12670223 0.00000000 0.00000000
36 0.93746514 0.28422364 -0.17717497 0.00000000 0.00000000
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48 -0.04248545 0.36067826 -0.24583936 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00005814 -0.00207799
52 0.00187137 0.01983780 0.01908465 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00207799 0.00005814
54 0.00398842 -0.00693216 0.04858586 0.00000000 0.00000000
55 0.00348414 0.16809310 0.15767535 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00073791 0.02637519
58 0.00348414 0.16809310 0.15767535 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.02637519 -0.00073791
60 0.00260652 0.12422527 0.32202910 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.01672052 -0.59764382
62 0.00000000 0.00000000 0.00000000 0.26727444 0.00747764
63 -0.00400541 0.00130141 -0.03213031 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00773037 -0.27630753
67 0.00000000 0.00000000 0.00000000 0.59764382 0.01672052
68 -0.00400541 0.00130141 -0.03213031 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.27630753 0.00773037
70 -0.00953745 0.03148619 -0.12670108 0.00000000 0.00000000
6 7 8 9 10
1 0.01139563 0.00000000 0.00000000 -0.27373526 -1.80472158
2 1.72803259 0.00000000 0.00000000 0.70171133 -0.48591001
3 16.34051059 0.00000000 0.00000000 1.27204438 3.96503972
4 -4.71348757 0.00000000 0.00000000 -0.44321991 -0.25537543
5 0.00000000 0.33766976 -0.01578176 0.00000000 0.00000000
6 0.00000000 -0.01578176 -0.33766976 0.00000000 0.00000000
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8 0.00000000 -0.11105350 0.00519034 0.00000000 0.00000000
9 0.00000000 0.00519034 0.11105350 0.00000000 0.00000000
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14 -0.05859103 0.00000000 0.00000000 -0.02219665 -0.05010094
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25 0.01986768 0.00000000 0.00000000 -0.76554411 -0.77121537
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28 -0.04127805 0.00000000 0.00000000 -0.13665546 -0.02387392
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31 0.00000000 0.29154526 -0.01362603 0.00000000 0.00000000
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33 -0.04127805 0.00000000 0.00000000 -0.13665546 -0.02387392
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35 -0.00202604 0.00000000 0.00000000 -0.43651075 -0.17745512
36 -0.01139854 0.00000000 0.00000000 -0.27373370 -1.80472121
37 -1.72803187 0.00000000 0.00000000 0.70174845 -0.48593255
38 -16.34050471 0.00000000 0.00000000 1.27222047 3.96492745
39 4.71348702 0.00000000 0.00000000 -0.44322809 -0.25537553
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41 0.00000000 0.01578177 0.33767002 0.00000000 0.00000000
42 0.06939111 0.00000000 0.00000000 0.22590534 0.05359089
43 0.00000000 0.11105463 -0.00519039 0.00000000 0.00000000
44 0.00000000 -0.00519039 -0.11105463 0.00000000 0.00000000
45 0.80754839 0.00000000 0.00000000 -0.55044389 -0.01593231
46 0.00000000 -3.19670059 0.14940503 0.00000000 0.00000000
47 0.00000000 0.14940503 3.19670059 0.00000000 0.00000000
48 3.10223211 0.00000000 0.00000000 2.43628572 -0.71072887
49 0.05859095 0.00000000 0.00000000 -0.02219676 -0.05010089
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.07118959 -0.00332721 0.00000000 0.00000000
52 0.05859095 0.00000000 0.00000000 -0.02219676 -0.05010089
53 0.00000000 -0.00332721 -0.07118959 0.00000000 0.00000000
54 -0.03661059 0.00000000 0.00000000 -0.04957437 -0.15396473
55 0.35499581 0.00000000 0.00000000 0.03212193 -0.68696661
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.74763212 -0.03494228 0.00000000 0.00000000
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11 12 13 14 15
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3 74.79193607 18.04172305 0.00000000 0.00000000 0.00000000
4 -2.80806357 1.81846092 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 -6.78259471 59.04141549 70.88563141
2 0.00000000 0.00000000 -125.89029690 -24.35816639 -26.28034582
3 0.00000000 0.00000000 -10.03750158 -32.06873856 -35.62866427
4 0.00000000 0.00000000 0.06841713 -17.16360305 -19.92377992
5 -1.28518605 3.15306590 0.00000000 0.00000000 0.00000000
6 -3.15306590 -1.28518605 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 22.01706153 -0.67317806 2.62399945
8 -1.31574908 3.22804900 0.00000000 0.00000000 0.00000000
9 -3.22804900 -1.31574908 -0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -124.50397181 1.04965496 0.73853095
11 -0.45017901 1.10446583 0.00000000 0.00000000 0.00000000
12 -1.10446583 -0.45017901 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -7.99682234 -1.04853788 1.22213572
14 0.00000000 0.00000000 1.17015514 3.31135808 3.03155171
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -1.33950288 3.28632641 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.17015514 3.31135808 3.03155171
18 -3.28632641 -1.33950288 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -1.59878263 1.79064588 4.88063946
20 0.00000000 0.00000000 -10.40961828 2.41575724 2.57754321
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.82097385 2.01417114 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -10.40961828 2.41575724 2.57754321
24 -2.01417114 -0.82097385 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -25.07718287 0.87143156 2.96534242
26 -0.22720408 0.55742081 0.00000000 0.00000000 0.00000000
27 -0.24928616 -0.10160876 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 15.96327034 -0.34181709 -0.27231865
29 -0.10160876 0.24928616 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.80513750 1.97531835 0.00000000 0.00000000 0.00000000
32 -0.55742081 -0.22720408 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 15.96327034 -0.34181709 -0.27231865
34 -1.97531835 -0.80513750 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 33.37174078 -2.21894515 0.46017114
36 0.00000000 0.00000000 6.78259483 59.04141743 -70.88562987
37 0.00000000 0.00000000 125.89029675 -24.35816855 26.28034526
38 0.00000000 0.00000000 10.03750159 -32.06874046 35.62866345
39 0.00000000 0.00000000 -0.06841718 -17.16360355 19.92377946
40 1.28518603 -3.15306585 0.00000000 0.00000000 0.00000000
41 3.15306585 1.28518603 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 22.01706166 0.67317793 2.62399949
43 1.31574904 -3.22804891 -0.00000000 0.00000000 0.00000000
44 3.22804891 1.31574904 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -124.50397239 -1.04965413 0.73853085
46 0.45017901 -1.10446583 0.00000000 0.00000000 0.00000000
47 1.10446583 0.45017901 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -7.99682235 1.04853812 1.22213576
49 0.00000000 0.00000000 -1.17015513 3.31135820 -3.03155164
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -1.33950289 3.28632643 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -1.17015513 3.31135820 -3.03155164
53 -3.28632643 -1.33950289 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 1.59878260 1.79064600 -4.88063945
55 0.00000000 0.00000000 10.40961825 2.41575730 -2.57754316
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.82097386 2.01417116 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 10.40961825 2.41575730 -2.57754316
59 -2.01417116 -0.82097386 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 25.07718296 0.87143144 -2.96534243
61 0.22720409 -0.55742083 0.00000000 0.00000000 0.00000000
62 0.24928617 0.10160876 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 15.96327045 0.34181702 -0.27231862
64 0.10160876 -0.24928617 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.80513754 -1.97531844 0.00000000 0.00000000 0.00000000
67 0.55742083 0.22720409 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 15.96327045 0.34181702 -0.27231862
69 1.97531844 0.80513754 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 33.37174102 2.21894503 0.46017125
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -1.11940766
2 -0.15601530
3 0.10868281
4 0.34277492
5 0.34277492
6 0.39291679
7 0.66436016
8 0.68914817
9 0.68914817
10 0.84789441
11 0.99981035
12 1.34935007
13 1.49879158
14 1.49879158
15 1.79306641
16 1.79306641
17 1.99897173
18 2.07225851
19 2.07225851
20 2.39977174
21 2.39977174
22 2.45778956
23 2.45778956
24 2.60028479
25 2.65924383
26 3.07917524
27 3.61567860
28 3.68688288
29 3.68688288
30 3.92051382
31 3.92051382
32 4.90214589
33 5.44059224
34 5.48710684
35 5.48710684
36 5.57045760
37 5.57045760
38 6.59434096
39 6.59434096
40 6.65154913
41 6.65154913
42 6.72638055
43 6.86755590
44 6.86755590
45 6.96280109
46 6.96280109
47 7.01312467
48 7.24779487
49 7.24779487
50 7.57797713
51 7.57797713
52 8.54685853
53 8.70320659
54 8.80424046
55 8.80424046
56 9.37756715
57 9.85007077
58 9.85007077
59 10.44992778
60 10.44992778
61 11.01327434
62 11.05186009
63 11.05186009
64 13.26786543
65 13.50379512
66 14.87356391
67 14.87356391
68 18.06450988
69 27.16933313
70 34.03059699
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.24499328
2 0.16867289
3 0.18753931
4 0.40632136
5 0.40632136
6 0.52938505
7 0.74419419
8 0.74419419
9 0.76236913
10 0.92075809
11 1.04151288
12 1.45768942
13 1.58296231
14 1.58296231
15 1.83261932
16 1.83261932
17 2.07881896
18 2.12064416
19 2.12064416
20 2.42803529
21 2.42803529
22 2.49845660
23 2.49845660
24 2.67651086
25 2.68944396
26 3.17180128
27 3.66101122
28 3.72579216
29 3.72579216
30 3.98885466
31 3.98885466
32 4.95882981
33 5.47900817
34 5.52037526
35 5.52037526
36 5.60627452
37 5.60627452
38 6.64023732
39 6.64023732
40 6.68122311
41 6.68122311
42 6.78551581
43 6.89210890
44 6.89210890
45 6.99907269
46 6.99907269
47 7.06202860
48 7.27643146
49 7.27643146
50 7.62376505
51 7.62376505
52 8.61662365
53 8.73437260
54 8.87014746
55 8.87014746
56 9.42479151
57 9.89208200
58 9.89208200
59 10.49255854
60 10.49255854
61 11.05517465
62 11.08923760
63 11.08923760
64 13.31838039
65 13.55062902
66 14.91317542
67 14.91317542
68 18.09284677
69 27.20499141
70 34.06609735
Total CPU time for UHF = 5.338 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.158 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 | 0.301054 | 8.192090 |
| 2 | 0.515884 | 14.037926 |
| 3 | 0.515884 | 14.037926 |
| 4 | 0.603246 | 16.415158 |
| 5 | 0.884459 | 24.067347 |
| 6 | 0.887923 | 24.161603 |
| 7 | 0.887923 | 24.161603 |
| 8 | 1.013957 | 27.591164 |
| 9 | 1.178428 | 32.066646 |
| 10 | 1.251172 | 34.046114 |
| 11 | 1.507017 | 41.008031 |
| 12 | 1.507017 | 41.008031 |
| 13 | 1.542521 | 41.974127 |
| 14 | 1.556739 | 42.361023 |
| 15 | 1.662879 | 45.249252 |
| 16 | 1.662879 | 45.249252 |
| 17 | 1.805714 | 49.135986 |
| 18 | 1.817243 | 49.449709 |
| 19 | 1.817243 | 49.449709 |
| 20 | 1.956076 | 53.227544 |
-------------------------------------------------------------
*** 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| -30.460634 -6.666607| 0.703314 -2.368503| 0.777284 0.934207| -29.913959 -8.879279|
| 2| -4.245393 4.589823| -0.327765 -0.508884| 0.973159 0.946864| -4.564361 4.107980|
| 3| 2.957410 5.103205| -0.126834 -0.769575| 0.986444 0.940453| 2.832295 4.379455|
| 4| 9.327381 11.056567| -0.757265 -1.052138| 0.969327 0.945152| 8.593343 10.062138|
| 5| 9.327381 11.056567| -0.757265 -1.052138| 0.969327 0.945152| 8.593343 10.062138|
| 6| 10.691810 14.405301| -0.811311 -1.646678| 0.569143 0.809341| 10.230059 13.072577|
| 7| 18.078161 20.250555| -1.021790 0.102322| 0.672395 0.539750| 17.391114 20.305784|
| 8| 18.752677 20.250555| 0.178035 0.102322| 0.639090 0.539750| 18.866457 20.305784|
| 9| 18.752677 20.745121| 0.178035 -1.487196| 0.639090 0.734574| 18.866457 19.652666|
| 10| 23.072382 25.055104| -0.594163 -1.631364| 0.914146 0.429960| 22.529231 24.353683|
| 11| 27.206225 28.341009| 1.629209 -1.539766| 0.092699 0.444757| 27.357252 27.656188|
| 12| 36.717686 39.665749| -1.387270 -1.616986| 0.844010 0.740783| 35.546816 38.467913|
| 13| 40.784196 43.074598| -1.844782 -2.151654| 0.505486 0.278326| 39.851685 42.475738|
| 14| 40.784196 43.074598| -1.844782 -2.151654| 0.505486 0.278326| 39.851685 42.475738|
| 15| 48.791822 49.868112| -2.999293 -2.421992| 0.439200 0.614441| 47.474534 48.379940|
| 16| 48.791822 49.868112| -2.999293 -2.421992| 0.439200 0.614441| 47.474534 48.379940|
| 17| 54.394791 56.567545| -0.512565 -4.728345| 0.582698 0.065926| 54.096121 56.255824|
| 18| 56.389026 57.705667| -0.905824 -0.850390| 0.850588 0.776945| 55.618543 57.044961|
| 19| 56.389026 57.705667| -0.905824 -0.850390| 0.850588 0.776945| 55.618543 57.044961|
| 20| 65.301115 66.070206| -0.723392 -0.696365| 0.889653 0.878018| 64.657547 65.458784|
| 21| 65.301115 66.070206| -0.723392 -0.696365| 0.889653 0.878018| 64.657547 65.458784|
| 22| 66.879861 67.986467| -0.758631 -0.692995| 0.811224 0.765231| 66.264441 67.456165|
| 23| 66.879861 67.986467| -0.758631 -0.692995| 0.811224 0.765231| 66.264441 67.456165|
| 24| 70.757353 72.831570| -0.408185 -1.386752| 0.178378 0.431205| 70.684542 72.233596|
| 25| 72.361710 73.183498| -1.282490 -1.199743| 0.863005 0.867276| 71.254915 72.142990|
| 26| 83.788626 86.309109| -0.436161 -0.945347| 0.582546 0.632903| 83.534542 85.710796|
| 27| 98.387626 99.621190| 0.099126 1.590880| 0.537743 0.157070| 98.440931 99.871069|
| 28| 100.325193 101.383969| -1.230543 -0.081964| 0.214337 0.335401| 100.061443 101.356478|
| 29| 100.325193 101.383969| -1.230543 -0.081964| 0.214337 0.335401| 100.061443 101.356478|
| 30| 106.682615 108.542264| -1.090477 -1.182693| 0.876098 0.857550| 105.727251 107.528046|
| 31| 106.682615 108.542264| -1.090477 -1.182693| 0.876098 0.857550| 105.727251 107.528046|
| 32| 133.394184 134.936632| -0.411100 -0.369705| 0.625606 0.483524| 133.136997 134.757871|
| 33| 148.046056 149.091406| -1.020373 -1.014607| 0.841821 0.836402| 147.187084 148.242786|
| 34| 149.311782 150.217062| -1.037701 -1.050756| 0.836333 0.829350| 148.443919 149.345618|
| 35| 149.311782 150.217062| -1.037701 -1.050756| 0.836333 0.829350| 148.443919 149.345618|
| 36| 151.579872 152.554500| -0.564365 -0.621901| 0.695802 0.490334| 151.187186 152.249561|
| 37| 151.579872 152.554500| -0.564365 -0.621901| 0.695802 0.490334| 151.187186 152.249561|
| 38| 179.441157 180.690061| -12.088604 -4.591349| 0.028166 0.208146| 179.100675 179.734388|
| 39| 179.441157 180.690061| -12.088604 -4.591349| 0.028166 0.208146| 179.100675 179.734388|
| 40| 180.997871 181.805341| -1.374316 -1.351622| 0.869799 0.851506| 179.802492 180.654427|
| 41| 180.997871 181.805341| -1.374316 -1.351622| 0.869799 0.851506| 179.802492 180.654427|
| 42| 183.034138 184.643290| -2.072132 -2.073141| 0.669839 0.664755| 181.646143 183.265160|
| 43| 186.875715 187.543836| -1.472479 -1.426415| 0.828708 0.830749| 185.655459 186.358844|
| 44| 186.875715 187.543836| -1.472479 -1.426415| 0.828708 0.830749| 185.655459 186.358844|
| 45| 189.467468 190.454469| -2.636315 -2.591646| 0.751305 0.763902| 187.486791 188.474707|
| 46| 189.467468 190.454469| -2.636315 -2.591646| 0.751305 0.763902| 187.486791 188.474707|
| 47| 190.836843 192.167586| -0.143950 -0.561702| 0.290764 0.476565| 190.794987 191.899899|
| 48| 197.222544 198.001785| -2.624649 -2.272210| 0.279413 0.431176| 196.489182 197.022063|
| 49| 197.222544 198.001785| -2.624649 -2.272210| 0.279413 0.431176| 196.489182 197.022063|
| 50| 206.207261 207.453214| -0.579869 -0.999018| 0.385520 0.500193| 205.983710 206.953512|
| 51| 206.207261 207.453214| -0.579869 -0.999018| 0.385520 0.500193| 205.983710 206.953512|
| 52| 232.571867 234.470272| -2.139175 -2.050615| 0.307188 0.398234| 231.914737 233.653647|
| 53| 236.826314 237.674385| -1.509082 -2.555637| 0.241073 0.222194| 236.462515 237.106538|
| 54| 239.575586 241.369007| -1.509393 -1.477765| 0.684073 0.545988| 238.543050 240.562164|
| 55| 239.575586 241.369007| -1.509393 -1.477765| 0.684073 0.545988| 238.543050 240.562164|
| 56| 255.176600 256.461640| -0.521705 -0.479828| 0.668074 0.589120| 254.828062 256.178964|
| 57| 268.034078 269.177262| -1.016845 -1.004181| 0.615571 0.529716| 267.408137 268.645331|
| 58| 268.034078 269.177262| -1.016845 -1.004181| 0.615571 0.529716| 267.408137 268.645331|
| 59| 284.357019 285.517061| -1.804108 -1.783725| 0.243392 0.296164| 283.917914 284.988786|
| 60| 284.357019 285.517061| -1.804108 -1.783725| 0.243392 0.296164| 283.917914 284.988786|
| 61| 299.686459 300.826625| -0.921976 -1.388989| 0.494853 0.264365| 299.230216 300.459424|
| 62| 300.736431 301.753525| -1.314708 -1.320568| 0.715000 0.749227| 299.796415 300.764119|
| 63| 300.736431 301.753525| -1.314708 -1.320568| 0.715000 0.749227| 299.796415 300.764119|
| 64| 361.037008 362.411590| -1.173464 -1.216407| 0.837329 0.827754| 360.054432 361.404704|
| 65| 367.456982 368.731397| -2.280580 -2.336484| 0.533805 0.553360| 366.239596 367.438480|
| 66| 404.730289 405.808173| -0.570612 -1.240015| 0.257512 0.331682| 404.583350 405.396883|
| 67| 404.730289 405.808173| -0.570612 -1.240015| 0.257512 0.331682| 404.583350 405.396883|
| 68| 491.560352 492.331438| -0.369490 -0.064348| 0.647040 0.350401| 491.321277 492.308890|
| 69| 739.315212 740.285523| -2.434514 -2.460675| 0.913714 0.912539| 737.090762 738.040062|
| 70| 926.019711 926.985725| -2.860210 -2.887175| 0.871194 0.870427| 923.527914 924.472650|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -8.879279 eV
UG0W0 HOMO-LUMO gap : -8.879279 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.602545 au
RPA@UG0W0 correlation energy: -0.029164 au
GM@UG0W0 total energy : -0.628790 au
GM@UG0W0 correlation energy: -0.055410 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.512704 | -13.951375 |
| 2 | 0.024209 | 0.658750 |
| 3 | 0.076228 | 2.074277 |
| 4 | 0.082943 | 2.257001 |
| 5 | 0.231563 | 6.301142 |
| 6 | 0.231563 | 6.301142 |
| 7 | 0.352749 | 9.598791 |
| 8 | 0.567654 | 15.446659 |
| 9 | 0.609381 | 16.582112 |
| 10 | 0.609381 | 16.582112 |
| 11 | 0.772132 | 21.010775 |
| 12 | 0.893421 | 24.311227 |
| 13 | 0.925929 | 25.195817 |
| 14 | 0.950313 | 25.859342 |
| 15 | 1.037166 | 28.222716 |
| 16 | 1.037166 | 28.222716 |
| 17 | 1.200546 | 32.668518 |
| 18 | 1.246153 | 33.909539 |
| 19 | 1.407802 | 38.308232 |
| 20 | 1.407802 | 38.308232 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -13.951375 eV f = 0.0000 <S**2> = 0.0367
-------------------------------------------------------------
2A -> 1B = -0.997778
-------------------------------------------------------------
Excitation n. 2: 0.658750 eV f = 0.0000 <S**2> = 1.8575
-------------------------------------------------------------
1A -> 1B = 0.487834
2A -> 2B = -0.843531
2A -> 6B = 0.201138
-------------------------------------------------------------
Excitation n. 3: 2.074277 eV f = 0.0000 <S**2> = 0.9774
-------------------------------------------------------------
2A -> 3B = -0.995463
-------------------------------------------------------------
Excitation n. 4: 2.257001 eV f = 0.0000 <S**2> = 0.1904
-------------------------------------------------------------
1A -> 1B = -0.835148
1A -> 3B = 0.159945
2A -> 2B = -0.513021
-------------------------------------------------------------
Excitation n. 5: 6.301142 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.999098
-------------------------------------------------------------
Excitation n. 6: 6.301142 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = 0.999098
-------------------------------------------------------------
Excitation n. 7: 9.598791 eV f = 0.0000 <S**2> = 0.9569
-------------------------------------------------------------
1A -> 1B = 0.132090
2A -> 2B = -0.155713
2A -> 6B = -0.976454
-------------------------------------------------------------
Excitation n. 8: 15.446659 eV f = 0.0000 <S**2> = 0.9936
-------------------------------------------------------------
2A -> 9B = 0.994458
-------------------------------------------------------------
Excitation n. 9: 16.582112 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 7B = -0.994956
-------------------------------------------------------------
Excitation n. 10: 16.582112 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 8B = -0.994956
-------------------------------------------------------------
Excitation n. 11: 21.010775 eV f = 0.0000 <S**2> = 0.9890
-------------------------------------------------------------
2A -> 10B = 0.997454
-------------------------------------------------------------
Excitation n. 12: 24.311227 eV f = 0.0000 <S**2> = 0.9991
-------------------------------------------------------------
1A -> 3B = -0.113181
2A -> 11B = -0.990136
-------------------------------------------------------------
Excitation n. 13: 25.195817 eV f = 0.0000 <S**2> = 0.0141
-------------------------------------------------------------
1A -> 2B = -0.915576
1A -> 6B = 0.382197
-------------------------------------------------------------
Excitation n. 14: 25.859342 eV f = 0.0000 <S**2> = 1.0005
-------------------------------------------------------------
1A -> 1B = -0.194741
1A -> 3B = -0.956160
1A -> 10B = -0.146690
2A -> 11B = 0.120098
-------------------------------------------------------------
Excitation n. 15: 28.222716 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.938951
1A -> 5B = -0.318876
1A -> 13B = -0.103580
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Excitation n. 16: 28.222716 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = -0.318876
1A -> 5B = 0.938951
1A -> 14B = 0.103580
-------------------------------------------------------------
Excitation n. 17: 32.668518 eV f = 0.0000 <S**2> = 0.9925
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1A -> 2B = 0.395749
1A -> 6B = 0.901229
1A -> 12B = 0.139781
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Excitation n. 18: 33.909539 eV f = 0.0000 <S**2> = 0.9969
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2A -> 12B = 0.993625
-------------------------------------------------------------
Excitation n. 19: 38.308232 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 14B = 0.997809
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Excitation n. 20: 38.308232 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 13B = 0.997809
Thomas-Reiche-Kuhn sum rule = 0.000000
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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 = -0.5733804246
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.476 seconds
Total CPU time for QuAcK = 22.143 seconds
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