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sfBSE/output/H2/SF-BSE/h2_sf_bse_16.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000094 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.496917 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 2.3621576568
------------------
Nuclear repulsion energy = 0.4233417685
------------------
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 = 1.173 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9088361640 | -0.7151038560 | 1.000000 |
| 2 | -0.9287710741 | -0.6768139049 | 0.018994 |
| 3 | -0.9310215665 | -0.6637281804 | 0.005325 |
| 4 | -0.9313504492 | -0.6591782266 | 0.002663 |
| 5 | -0.9314111809 | -0.6575580297 | 0.001370 |
| 6 | -0.9314243145 | -0.6569670136 | 0.000698 |
| 7 | -0.9314274042 | -0.6567465676 | 0.000354 |
| 8 | -0.9314281608 | -0.6566627079 | 0.000179 |
| 9 | -0.9314283495 | -0.6566302620 | 0.000091 |
| 10 | -0.9314283971 | -0.6566175278 | 0.000046 |
| 11 | -0.9314284091 | -0.6566124705 | 0.000023 |
| 12 | -0.9314284122 | -0.6566104426 | 0.000012 |
| 13 | -0.9314284130 | -0.6566096231 | 0.000006 |
| 14 | -0.9314284132 | -0.6566092899 | 0.000003 |
| 15 | -0.9314284132 | -0.6566091538 | 0.000002 |
| 16 | -0.9314284132 | -0.6566090980 | 0.000001 |
| 17 | -0.9314284132 | -0.6566090750 | 0.000000 |
| 18 | -0.9314284132 | -0.6566090655 | 0.000000 |
| 19 | -0.9314284132 | -0.6566090616 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6890078101 au
One-electron a energy: -1.6890078101 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1367383325 au
Kinetic a energy: 1.1367383325 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.8257461426 au
Potential a energy: -2.8257461426 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3342376284 au
Two-electron aa energy: 0.3342376284 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9908466900 au
Hartree aa energy: 0.9908466900 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6566090616 au
Exchange a energy: -0.6566090616 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3547701818 au
Nuclear repulsion: 0.4233417685 au
UHF energy: -0.9314284132 au
-------------------------------------------------
UHF HOMO a energy: -9.372032 eV
UHF LUMO a energy: 5.592158 eV
UHF HOMOa-LUMOa gap: 14.964190 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.585789 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 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.74387420 0.74696018 0.09023477 0.07792494 0.00000027
2 -0.00153032 0.00763580 0.17127179 -0.18446369 -0.00000013
3 -0.06219394 0.05468910 -1.64367322 1.80717262 0.00000108
4 -0.11984795 0.30172194 1.13444234 -2.65053229 -0.00000126
5 -0.00000000 -0.00000002 0.00000000 -0.00000004 0.10301420
6 0.00000002 0.00000012 -0.00000002 0.00000021 -0.43486716
7 -0.00540854 -0.00211399 -0.03168236 -0.12188740 -0.00000008
8 0.00000001 0.00000008 -0.00000001 0.00000014 -0.36930644
9 -0.00000007 -0.00000043 0.00000007 -0.00000073 1.55900094
10 0.03517824 -0.01034040 0.10013203 0.45383129 0.00000029
11 -0.00000002 -0.00000006 0.00000001 -0.00000008 0.20051336
12 0.00000011 0.00000031 -0.00000003 0.00000041 -0.84645292
13 -0.00376186 -0.01753364 -0.05770795 -0.24660388 -0.00000020
14 0.00044982 0.00054701 0.01591509 -0.01320692 -0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00000000 0.00079143
17 0.00044982 0.00054701 0.01591509 -0.01320692 -0.00000001
18 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00334095
19 0.00132607 -0.00009540 0.01413302 -0.01248333 -0.00000001
20 0.00179361 0.00277191 0.18576852 -0.17826298 -0.00000011
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00140542
23 0.00179361 0.00277191 0.18576852 -0.17826298 -0.00000011
24 0.00000000 0.00000001 -0.00000000 0.00000000 0.00593288
25 0.00594543 0.00226310 0.17289649 -0.19642505 -0.00000012
26 -0.00000001 -0.00000003 0.00000001 -0.00000006 0.14931163
27 0.00000001 0.00000008 -0.00000001 0.00000013 -0.28188251
28 -0.00481232 0.00023354 -0.01619306 -0.07863644 -0.00000005
29 -0.00000000 -0.00000001 0.00000000 -0.00000002 0.06677419
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000000 -0.00000001 0.00000000 -0.00000003 0.06815016
32 0.00000003 0.00000018 -0.00000003 0.00000030 -0.63030845
33 -0.00481232 0.00023354 -0.01619306 -0.07863644 -0.00000005
34 0.00000001 0.00000008 -0.00000001 0.00000014 -0.28769105
35 -0.00994208 0.00129616 -0.04676031 -0.19008801 -0.00000012
36 0.74387420 -0.74696018 0.09023477 -0.07792494 -0.00000027
37 -0.00153032 -0.00763580 0.17127179 0.18446369 0.00000013
38 -0.06219394 -0.05468910 -1.64367322 -1.80717262 -0.00000108
39 -0.11984795 -0.30172194 1.13444234 2.65053229 0.00000126
40 0.00000000 -0.00000002 -0.00000000 -0.00000004 0.10301420
41 -0.00000002 0.00000012 0.00000002 0.00000021 -0.43486716
42 0.00540854 -0.00211399 0.03168236 -0.12188740 -0.00000008
43 -0.00000001 0.00000008 0.00000001 0.00000014 -0.36930644
44 0.00000007 -0.00000043 -0.00000007 -0.00000073 1.55900094
45 -0.03517824 -0.01034040 -0.10013203 0.45383129 0.00000029
46 0.00000002 -0.00000006 -0.00000001 -0.00000008 0.20051336
47 -0.00000011 0.00000031 0.00000003 0.00000041 -0.84645292
48 0.00376186 -0.01753364 0.05770795 -0.24660388 -0.00000020
49 0.00044982 -0.00054701 0.01591509 0.01320692 0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00079143
52 0.00044982 -0.00054701 0.01591509 0.01320692 0.00000001
53 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00334095
54 0.00132607 0.00009540 0.01413302 0.01248333 0.00000001
55 0.00179361 -0.00277191 0.18576852 0.17826298 0.00000011
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000000 0.00000000 0.00000000 0.00140542
58 0.00179361 -0.00277191 0.18576852 0.17826298 0.00000011
59 0.00000000 -0.00000001 -0.00000000 -0.00000000 -0.00593288
60 0.00594543 -0.00226310 0.17289649 0.19642505 0.00000012
61 0.00000001 -0.00000003 -0.00000001 -0.00000006 0.14931163
62 -0.00000001 0.00000008 0.00000001 0.00000013 -0.28188251
63 0.00481232 0.00023354 0.01619306 -0.07863644 -0.00000005
64 0.00000000 -0.00000001 -0.00000000 -0.00000002 0.06677419
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00000001 -0.00000000 -0.00000003 0.06815016
67 -0.00000003 0.00000018 0.00000003 0.00000030 -0.63030845
68 0.00481232 0.00023354 0.01619306 -0.07863644 -0.00000005
69 -0.00000001 0.00000008 0.00000001 0.00000014 -0.28769105
70 0.00994208 0.00129616 0.04676031 -0.19008801 -0.00000012
6 7 8 9 10
1 -0.00000001 0.12174501 -0.00000001 0.00000002 0.56253402
2 0.00000001 0.05014392 0.00000001 -0.00000002 -0.09610438
3 -0.00000005 -1.01148708 -0.00000009 0.00000028 2.07438063
4 0.00000006 0.40096095 0.00000004 -0.00000011 1.17493194
5 0.43486716 0.00000002 -0.59210970 -0.07757202 0.00000001
6 0.10301420 -0.00000011 0.07757202 -0.59210970 -0.00000005
7 0.00000000 0.54182499 0.00000004 -0.00000012 0.63997847
8 -1.55900094 -0.00000007 2.15227923 0.28196913 -0.00000003
9 -0.36930644 0.00000040 -0.28196913 2.15227923 0.00000019
10 -0.00000001 -1.92498501 -0.00000014 0.00000044 -2.40923649
11 0.84645292 0.00000005 -1.43593858 -0.18812166 0.00000001
12 0.20051336 -0.00000029 0.18812166 -1.43593858 -0.00000006
13 0.00000001 1.13347348 0.00000008 -0.00000024 3.35507644
14 0.00000000 0.00564125 0.00000000 -0.00000000 0.01641302
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00334095 -0.00000000 0.00507874 0.00066536 0.00000000
17 0.00000000 0.00564125 0.00000000 -0.00000000 0.01641302
18 0.00079143 0.00000000 -0.00066536 0.00507874 0.00000000
19 0.00000000 0.01379321 0.00000000 -0.00000000 -0.02767009
20 0.00000001 0.06653843 0.00000001 -0.00000002 -0.05279870
21 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.00593288 0.00000000 -0.01767764 -0.00231594 -0.00000000
23 0.00000001 0.06653843 0.00000001 -0.00000002 -0.05279870
24 -0.00140542 -0.00000001 0.00231594 -0.01767764 0.00000000
25 0.00000001 0.08447693 0.00000001 -0.00000003 0.28587984
26 0.63030845 0.00000003 -0.85729326 -0.11231360 0.00000001
27 0.06677419 -0.00000007 0.05022817 -0.38339320 -0.00000003
28 0.00000000 0.34581296 0.00000003 -0.00000008 0.40594150
29 0.28188251 0.00000001 -0.38339320 -0.05022817 0.00000001
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
31 0.28769105 0.00000001 -0.38162911 -0.04999706 0.00000001
32 0.14931163 -0.00000016 0.11231360 -0.85729326 -0.00000008
33 0.00000000 0.34581296 0.00000002 -0.00000008 0.40594150
34 0.06815016 -0.00000007 0.04999706 -0.38162911 -0.00000003
35 0.00000001 0.77658339 0.00000006 -0.00000017 0.97937673
36 0.00000001 0.12174501 -0.00000001 0.00000002 -0.56253402
37 -0.00000001 0.05014392 0.00000001 -0.00000002 0.09610438
38 0.00000005 -1.01148708 -0.00000009 0.00000028 -2.07438063
39 -0.00000006 0.40096095 0.00000004 -0.00000011 -1.17493194
40 0.43486716 -0.00000002 0.59210970 0.07757202 0.00000001
41 0.10301420 0.00000011 -0.07757202 0.59210970 -0.00000005
42 0.00000000 -0.54182499 -0.00000004 0.00000012 0.63997847
43 -1.55900094 0.00000007 -2.15227923 -0.28196913 -0.00000003
44 -0.36930644 -0.00000040 0.28196913 -2.15227923 0.00000019
45 -0.00000001 1.92498501 0.00000014 -0.00000044 -2.40923649
46 0.84645292 -0.00000005 1.43593858 0.18812166 0.00000001
47 0.20051336 0.00000029 -0.18812166 1.43593858 -0.00000006
48 0.00000001 -1.13347348 -0.00000008 0.00000024 3.35507644
49 -0.00000000 0.00564125 0.00000000 -0.00000000 -0.01641302
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00334095 -0.00000000 0.00507874 0.00066536 0.00000000
52 -0.00000000 0.00564125 0.00000000 -0.00000000 -0.01641302
53 -0.00079143 0.00000000 -0.00066536 0.00507874 -0.00000000
54 -0.00000000 0.01379321 0.00000000 -0.00000000 0.02767009
55 -0.00000001 0.06653843 0.00000001 -0.00000002 0.05279870
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
57 0.00593288 0.00000000 -0.01767764 -0.00231594 0.00000000
58 -0.00000001 0.06653843 0.00000001 -0.00000002 0.05279870
59 0.00140542 -0.00000001 0.00231594 -0.01767764 -0.00000000
60 -0.00000001 0.08447693 0.00000001 -0.00000003 -0.28587984
61 0.63030845 -0.00000003 0.85729326 0.11231360 0.00000001
62 0.06677419 0.00000007 -0.05022817 0.38339320 -0.00000003
63 0.00000000 -0.34581296 -0.00000003 0.00000008 0.40594150
64 0.28188251 -0.00000001 0.38339320 0.05022817 0.00000001
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.28769105 -0.00000001 0.38162911 0.04999706 0.00000001
67 0.14931163 0.00000016 -0.11231360 0.85729326 -0.00000008
68 0.00000000 -0.34581296 -0.00000002 0.00000008 0.40594150
69 0.06815016 0.00000007 -0.04999706 0.38162911 -0.00000003
70 0.00000001 -0.77658339 -0.00000006 0.00000017 0.97937673
11 12 13 14 15
1 -1.92704082 -1.83115574 0.00000001 0.00000005 -0.50671371
2 -0.97688585 -1.30908755 0.00000000 0.00000000 -0.18444344
3 4.47358709 7.34465652 -0.00000000 -0.00000003 1.13504083
4 -0.35371101 -0.85176948 0.00000000 0.00000003 -0.09581324
5 -0.00000000 -0.00000001 -1.39796884 -0.05080535 0.00000001
6 0.00000002 0.00000003 -0.05080535 1.39796884 -0.00000004
7 0.22174636 0.05074364 0.00000000 0.00000003 -1.44387579
8 0.00000001 0.00000002 5.30738182 0.19288228 -0.00000003
9 -0.00000007 -0.00000010 0.19288228 -5.30738182 0.00000016
10 -0.85188493 -0.21413924 -0.00000002 -0.00000011 5.47284351
11 -0.00000000 -0.00000001 -0.99663875 -0.03622011 0.00000000
12 0.00000002 0.00000003 -0.03622011 0.99663875 -0.00000002
13 0.22189948 1.75367205 0.00000001 0.00000006 -1.25798113
14 -0.04242985 -0.02500142 0.00000000 0.00000000 -0.00456722
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 -0.02936069 -0.00106703 0.00000000
17 -0.04242985 -0.02500142 0.00000000 0.00000000 -0.00456722
18 0.00000000 -0.00000000 -0.00106703 0.02936069 -0.00000000
19 -0.03850048 -0.05520933 0.00000000 0.00000000 -0.02608280
20 -0.69218763 -0.82315238 0.00000000 0.00000002 -0.11807441
21 0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
22 0.00000000 0.00000000 0.20568158 0.00747493 0.00000000
23 -0.69218763 -0.82315238 0.00000000 0.00000003 -0.11807441
24 -0.00000000 -0.00000000 0.00747493 -0.20568158 -0.00000001
25 -0.67893130 -0.59589689 0.00000000 0.00000002 -0.13705261
26 -0.00000001 -0.00000001 -2.06163222 -0.07492438 0.00000001
27 0.00000001 0.00000002 -0.03350720 0.92198996 -0.00000003
28 0.13353775 0.02784383 0.00000000 0.00000002 -0.93989611
29 -0.00000000 -0.00000000 -0.92198996 -0.03350720 0.00000001
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
31 -0.00000000 -0.00000000 -0.94408463 -0.03431017 0.00000001
32 0.00000003 0.00000004 -0.07492438 2.06163222 -0.00000006
33 0.13353775 0.02784383 0.00000000 0.00000002 -0.93989611
34 0.00000001 0.00000002 -0.03431017 0.94408463 -0.00000003
35 0.33500487 0.06576780 0.00000001 0.00000004 -2.11804927
36 -1.92704082 1.83115574 -0.00000001 -0.00000005 -0.50671371
37 -0.97688585 1.30908755 -0.00000000 -0.00000000 -0.18444344
38 4.47358709 -7.34465652 0.00000000 0.00000003 1.13504083
39 -0.35371101 0.85176948 -0.00000000 -0.00000003 -0.09581324
40 0.00000000 -0.00000001 -1.39796884 -0.05080535 -0.00000001
41 -0.00000002 0.00000003 -0.05080535 1.39796884 0.00000004
42 -0.22174636 0.05074364 0.00000000 0.00000003 1.44387579
43 -0.00000001 0.00000002 5.30738182 0.19288228 0.00000003
44 0.00000007 -0.00000010 0.19288228 -5.30738182 -0.00000016
45 0.85188493 -0.21413924 -0.00000002 -0.00000011 -5.47284351
46 0.00000000 -0.00000001 -0.99663875 -0.03622011 -0.00000000
47 -0.00000002 0.00000003 -0.03622011 0.99663875 0.00000002
48 -0.22189948 1.75367205 0.00000001 0.00000006 1.25798113
49 -0.04242985 0.02500142 -0.00000000 -0.00000000 -0.00456722
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 -0.00000000 0.02936069 0.00106703 0.00000000
52 -0.04242985 0.02500142 0.00000000 -0.00000000 -0.00456722
53 0.00000000 0.00000000 0.00106703 -0.02936069 -0.00000000
54 -0.03850048 0.05520933 -0.00000000 -0.00000000 -0.02608280
55 -0.69218763 0.82315238 -0.00000000 -0.00000002 -0.11807441
56 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.20568158 -0.00747493 0.00000000
58 -0.69218763 0.82315238 -0.00000000 -0.00000003 -0.11807441
59 -0.00000000 0.00000000 -0.00747493 0.20568158 -0.00000001
60 -0.67893130 0.59589689 -0.00000000 -0.00000002 -0.13705261
61 0.00000001 -0.00000001 -2.06163222 -0.07492438 -0.00000001
62 -0.00000001 0.00000002 -0.03350720 0.92198996 0.00000003
63 -0.13353775 0.02784383 0.00000000 0.00000002 0.93989611
64 0.00000000 -0.00000000 -0.92198996 -0.03350720 -0.00000001
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00000000 -0.94408463 -0.03431017 -0.00000001
67 -0.00000003 0.00000004 -0.07492438 2.06163222 0.00000006
68 -0.13353775 0.02784383 0.00000000 0.00000002 0.93989611
69 -0.00000001 0.00000002 -0.03431017 0.94408463 0.00000003
70 -0.33500487 0.06576780 0.00000001 0.00000004 2.11804927
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
2 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
3 0.00000000 0.00000000 -0.00000001 -0.00000005 -0.00000001
4 0.00000000 0.00000000 0.00000000 0.00000001 0.00000001
5 -0.00000001 0.00000007 -1.66800589 0.08063457 0.65884008
6 -0.00000007 -0.00000001 0.08063457 1.66800589 0.21332551
7 0.00000000 0.00000000 -0.00000001 -0.00000004 0.00000001
8 0.00000005 -0.00000026 6.37458182 -0.30815939 -2.48705515
9 0.00000026 0.00000005 -0.30815939 -6.37458182 -0.80528238
10 0.00000000 0.00000000 0.00000004 0.00000016 -0.00000004
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.56666302 0.46259742 0.01690222 0.19709395 -0.00000002
2 0.01401674 0.05905781 0.25114667 -0.28746110 0.00000002
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11 12 13 14 15
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38 -0.00000002 0.00000007 2.68764244 3.37372227 2.28421111
39 -0.00000001 0.00000002 0.26754029 1.17713259 0.40239346
40 -0.32100667 -0.15846836 0.00000001 0.00000001 -0.00000001
41 -0.15846836 0.32100667 -0.00000003 -0.00000005 0.00000004
42 -0.00000002 0.00000006 1.43326627 0.65602167 4.27996980
43 1.15559237 0.57047048 -0.00000002 -0.00000003 0.00000005
44 0.57047048 -1.15559237 0.00000013 0.00000015 -0.00000029
45 0.00000006 -0.00000022 -4.37268602 -2.49858726 -17.58083627
46 0.23907336 0.11802111 0.00000000 0.00000000 -0.00000000
47 0.11802111 -0.23907336 -0.00000001 -0.00000001 0.00000002
48 -0.00000000 0.00000001 -1.84340053 -0.08264547 -0.37623068
49 -0.00000000 0.00000000 0.33325947 0.55666680 0.11562014
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.76268670 0.37650841 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.00000000 0.33325947 0.55666680 0.11562014
53 0.37650841 -0.76268670 -0.00000002 0.00000000 -0.00000001
54 0.00000000 -0.00000000 -0.98102624 -0.68733848 -0.07040860
55 0.00000000 -0.00000001 -0.51547809 -0.72477101 -0.21471580
56 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
57 -0.91661113 -0.45249485 -0.00000000 0.00000000 -0.00000000
58 0.00000000 -0.00000001 -0.51547809 -0.72477101 -0.21471580
59 -0.45249485 0.91661113 0.00000001 -0.00000002 0.00000000
60 -0.00000000 0.00000000 2.46443981 0.33871578 3.39735333
61 -0.78402028 -0.38703996 0.00000001 0.00000002 -0.00000003
62 -0.17308953 0.35062453 -0.00000003 -0.00000004 0.00000008
63 -0.00000002 0.00000006 0.79437390 0.91189601 3.86275504
64 -0.35062453 -0.17308953 0.00000001 0.00000001 -0.00000001
65 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.30448283 0.15031119 0.00000001 -0.00000000 -0.00000001
67 -0.38703996 0.78402028 -0.00000007 -0.00000008 0.00000017
68 -0.00000002 0.00000007 0.79437390 0.91189601 3.86275504
69 0.15031119 -0.30448283 -0.00000003 0.00000000 0.00000007
70 -0.00000003 0.00000010 0.74656847 1.08651256 6.30837165
61 62 63 64 65
1 -0.00000081 0.00000179 9.02474115 4.54910874 0.00000021
2 0.00000009 -0.00000020 -1.14139618 -1.10236301 -0.00000006
3 0.00000057 -0.00000127 -6.31705777 -2.80114567 -0.00000014
4 0.00000020 -0.00000045 -2.23196257 -1.26724689 -0.00000006
5 -0.74296410 -0.51678112 0.00000004 0.00000001 -1.05193237
6 -0.51678112 0.74296410 -0.00000021 -0.00000005 0.12127798
7 0.00000026 -0.00000058 -1.94060919 -1.19268164 -0.00000002
8 5.06691267 3.52437596 -0.00000026 -0.00000006 6.70528031
9 3.52437596 -5.06691267 0.00000138 0.00000032 -0.77305621
10 -0.00000101 0.00000222 7.03176745 6.48583256 0.00000006
11 -0.34587284 -0.24057765 0.00000002 0.00000001 -0.59112574
12 -0.24057765 0.34587284 -0.00000009 -0.00000003 0.06815128
13 0.00000000 -0.00000000 0.05920146 -0.46096254 -0.00000000
14 0.00000004 -0.00000009 -0.53033111 -0.24506762 -0.00000000
15 0.00000001 0.00000001 0.00000000 0.00000000 0.00000001
16 0.00002499 0.00001738 0.00000000 -0.00000000 0.00455559
17 0.00000005 -0.00000010 -0.53033111 -0.24506762 -0.00000000
18 0.00001738 -0.00002499 -0.00000000 0.00000001 -0.00052522
19 0.00000003 -0.00000006 -0.35285423 -0.24762307 -0.00000001
20 -0.00000006 0.00000015 0.69883982 0.25005933 0.00000001
21 -0.00000001 -0.00000001 0.00000000 0.00000000 -0.00000000
22 -0.01308818 -0.00910370 0.00000000 0.00000000 -0.03018332
23 -0.00000007 0.00000015 0.69883982 0.25005933 0.00000001
24 -0.00910370 0.01308818 -0.00000000 -0.00000001 0.00347985
25 -0.00000028 0.00000063 2.40691816 0.37867792 0.00000002
26 -2.88783898 -2.00868476 0.00000014 0.00000003 -3.66736491
27 -0.89831114 1.29148085 -0.00000035 -0.00000008 0.18908769
28 0.00000021 -0.00000046 -1.41179463 -1.75801690 -0.00000002
29 -1.29148085 -0.89831114 0.00000006 0.00000001 -1.64009545
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.25071631 -0.86995667 0.00000006 0.00000001 -1.74464341
32 -2.00868476 2.88783898 -0.00000078 -0.00000017 0.42281293
33 0.00000021 -0.00000046 -1.41179463 -1.75801690 -0.00000002
34 -0.86995667 1.25071631 -0.00000034 -0.00000008 0.20114110
35 0.00000033 -0.00000073 -2.08595303 -3.38937068 -0.00000003
36 0.00000081 -0.00000179 -9.02474115 4.54910874 0.00000021
37 -0.00000009 0.00000020 1.14139618 -1.10236301 -0.00000006
38 -0.00000057 0.00000127 6.31705777 -2.80114567 -0.00000014
39 -0.00000020 0.00000045 2.23196257 -1.26724689 -0.00000006
40 -0.74296410 -0.51678112 0.00000004 -0.00000001 1.05193237
41 -0.51678112 0.74296410 -0.00000021 0.00000005 -0.12127798
42 0.00000026 -0.00000058 -1.94060919 1.19268164 0.00000002
43 5.06691267 3.52437596 -0.00000026 0.00000006 -6.70528031
44 3.52437596 -5.06691267 0.00000138 -0.00000032 0.77305621
45 -0.00000101 0.00000222 7.03176745 -6.48583256 -0.00000006
46 -0.34587284 -0.24057765 0.00000002 -0.00000001 0.59112574
47 -0.24057765 0.34587284 -0.00000009 0.00000003 -0.06815128
48 0.00000000 -0.00000000 0.05920146 0.46096254 0.00000000
49 -0.00000004 0.00000009 0.53033111 -0.24506762 -0.00000000
50 -0.00000001 -0.00000001 0.00000000 0.00000000 0.00000001
51 -0.00002499 -0.00001738 -0.00000000 -0.00000000 0.00455559
52 -0.00000005 0.00000010 0.53033111 -0.24506762 -0.00000000
53 -0.00001738 0.00002499 0.00000000 0.00000001 -0.00052522
54 -0.00000003 0.00000006 0.35285423 -0.24762307 -0.00000001
55 0.00000006 -0.00000015 -0.69883982 0.25005933 0.00000001
56 0.00000001 0.00000001 0.00000000 0.00000000 -0.00000000
57 0.01308818 0.00910370 -0.00000000 0.00000000 -0.03018332
58 0.00000007 -0.00000015 -0.69883982 0.25005933 0.00000001
59 0.00910370 -0.01308818 0.00000000 -0.00000001 0.00347985
60 0.00000028 -0.00000063 -2.40691816 0.37867792 0.00000002
61 -2.88783898 -2.00868476 0.00000014 -0.00000003 3.66736491
62 -0.89831114 1.29148085 -0.00000035 0.00000008 -0.18908769
63 0.00000021 -0.00000046 -1.41179463 1.75801690 0.00000002
64 -1.29148085 -0.89831114 0.00000006 -0.00000001 1.64009545
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 -1.25071631 -0.86995667 0.00000006 -0.00000001 1.74464341
67 -2.00868476 2.88783898 -0.00000078 0.00000017 -0.42281293
68 0.00000021 -0.00000046 -1.41179463 1.75801690 0.00000002
69 -0.86995667 1.25071631 -0.00000034 0.00000008 -0.20114110
70 0.00000033 -0.00000073 -2.08595303 3.38937068 0.00000003
66 67 68 69 70
1 0.00000070 8.12139830 0.11986790 -54.61336085 -57.97691082
2 -0.00000020 -2.08979199 -0.01748107 26.64459879 27.63683985
3 -0.00000045 -5.11015913 0.51138636 31.93770316 35.33586395
4 -0.00000019 -2.19758235 0.23962655 15.48113399 16.07212636
5 0.12127798 0.00000001 0.00000000 -0.00000000 -0.00000000
6 1.05193237 -0.00000006 0.00000000 0.00000000 0.00000000
7 -0.00000006 0.01671203 -1.23785147 0.11682771 0.62303414
8 -0.77305621 -0.00000007 0.00000000 0.00000000 0.00000000
9 -6.70528031 0.00000037 -0.00000001 -0.00000001 -0.00000001
10 0.00000021 -1.68374510 2.38899228 -0.23789157 -2.66029816
11 0.06815128 0.00000001 0.00000000 -0.00000000 -0.00000000
12 0.59112574 -0.00000003 0.00000000 0.00000000 0.00000000
13 -0.00000000 0.30495103 1.25883088 -0.05160346 0.77572248
14 -0.00000000 -0.11791784 0.12566652 -3.52870665 -3.71007904
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00052522 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00000002 -0.11791784 0.12566652 -3.52870665 -3.71007904
18 -0.00455559 -0.00000000 -0.00000001 0.00000000 0.00000000
19 -0.00000005 -0.79917096 0.57768835 -3.54763574 -3.56095630
20 0.00000003 0.29474288 0.08927659 -3.27202138 -3.61072918
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00347985 0.00000000 -0.00000000 0.00000000 0.00000000
23 0.00000004 0.29474288 0.08927659 -3.27202138 -3.61072918
24 0.03018332 -0.00000000 0.00000000 -0.00000000 0.00000000
25 0.00000008 0.87571340 2.53447834 -3.33139786 -3.50091060
26 0.42281293 0.00000004 -0.00000000 -0.00000000 -0.00000000
27 1.64009545 -0.00000009 0.00000000 0.00000000 0.00000000
28 -0.00000007 0.23253291 -0.43170119 0.16575899 0.44502414
29 0.18908769 0.00000002 -0.00000000 -0.00000000 -0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.20114110 0.00000002 -0.00000000 -0.00000000 -0.00000000
32 3.66736491 -0.00000020 0.00000000 0.00000001 0.00000001
33 -0.00000007 0.23253291 -0.43170119 0.16575899 0.44502414
34 1.74464341 -0.00000010 0.00000000 0.00000000 0.00000000
35 -0.00000009 1.17562284 1.21682984 0.04576651 1.49138614
36 0.00000070 8.12139830 -0.11986790 -54.61336085 57.97691082
37 -0.00000020 -2.08979199 0.01748107 26.64459879 -27.63683985
38 -0.00000045 -5.11015913 -0.51138636 31.93770316 -35.33586395
39 -0.00000019 -2.19758235 -0.23962655 15.48113399 -16.07212636
40 -0.12127798 -0.00000001 0.00000000 0.00000000 -0.00000000
41 -1.05193237 0.00000006 0.00000000 -0.00000000 0.00000000
42 0.00000006 -0.01671203 -1.23785147 -0.11682771 0.62303414
43 0.77305621 0.00000007 0.00000000 -0.00000000 0.00000000
44 6.70528031 -0.00000037 -0.00000001 0.00000001 -0.00000001
45 -0.00000021 1.68374510 2.38899228 0.23789157 -2.66029816
46 -0.06815128 -0.00000001 0.00000000 0.00000000 -0.00000000
47 -0.59112574 0.00000003 0.00000000 -0.00000000 0.00000000
48 0.00000000 -0.30495103 1.25883088 0.05160346 0.77572248
49 -0.00000000 -0.11791784 -0.12566652 -3.52870665 3.71007904
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00052522 0.00000000 -0.00000000 0.00000000 0.00000000
52 -0.00000002 -0.11791784 -0.12566652 -3.52870665 3.71007904
53 -0.00455559 -0.00000000 0.00000001 0.00000000 0.00000000
54 -0.00000005 -0.79917096 -0.57768835 -3.54763574 3.56095630
55 0.00000003 0.29474288 -0.08927659 -3.27202138 3.61072918
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00347985 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000004 0.29474288 -0.08927659 -3.27202138 3.61072918
59 0.03018332 -0.00000000 -0.00000000 -0.00000000 0.00000000
60 0.00000008 0.87571340 -2.53447834 -3.33139786 3.50091060
61 -0.42281293 -0.00000004 -0.00000000 0.00000000 -0.00000000
62 -1.64009545 0.00000009 0.00000000 -0.00000000 0.00000000
63 0.00000007 -0.23253291 -0.43170119 -0.16575899 0.44502414
64 -0.18908769 -0.00000002 -0.00000000 0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.20114110 -0.00000002 -0.00000000 0.00000000 -0.00000000
67 -3.66736491 0.00000020 0.00000000 -0.00000001 0.00000001
68 0.00000007 -0.23253291 -0.43170119 -0.16575899 0.44502414
69 -1.74464341 0.00000010 0.00000000 -0.00000000 0.00000000
70 0.00000009 -1.17562284 1.21682984 -0.04576651 1.49138614
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.67611672
2 -0.34441583
3 0.20550802
4 0.27965787
5 0.38739282
6 0.38739282
7 0.59034808
8 0.64156855
9 0.64156855
10 0.96086539
11 1.08015713
12 1.18016593
13 1.65547488
14 1.65547488
15 1.71243142
16 1.87727168
17 1.87727168
18 1.96421092
19 1.96421092
20 2.06482966
21 2.06482966
22 2.27235486
23 2.27235486
24 2.36443382
25 2.79522195
26 2.91345885
27 2.91345885
28 3.05118195
29 3.08958620
30 4.06496845
31 4.35059626
32 4.37791174
33 4.37791174
34 4.51902943
35 4.51902943
36 5.10739583
37 5.60205323
38 5.60205323
39 5.73752595
40 5.73752595
41 5.92191430
42 5.92191430
43 6.14231136
44 6.14231136
45 6.58652625
46 6.72938263
47 6.72938263
48 8.05365969
49 8.05365969
50 8.09140900
51 8.09140900
52 8.21710543
53 8.21710543
54 8.31950247
55 8.31950247
56 8.51759439
57 8.51759439
58 8.63976591
59 9.07034200
60 9.36585693
61 9.62789910
62 9.62789910
63 9.66122298
64 9.68691869
65 9.78575368
66 9.78575368
67 10.12377371
68 11.23512932
69 22.65924115
70 24.56518446
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.02152733
2 0.14454040
3 0.28392862
4 0.44170462
5 0.46165970
6 0.46165970
7 0.68633986
8 0.70590385
9 0.70590385
10 1.01990608
11 1.16354816
12 1.27112595
13 1.72467668
14 1.72467668
15 1.81340922
16 1.92475991
17 1.92475991
18 2.03842767
19 2.03842767
20 2.12493951
21 2.12493951
22 2.31763134
23 2.31763134
24 2.43743997
25 2.84234130
26 2.95461702
27 2.95461702
28 3.13883565
29 3.15984570
30 4.11620544
31 4.39725905
32 4.42924124
33 4.42924124
34 4.56889794
35 4.56889794
36 5.14938520
37 5.63894892
38 5.63894892
39 5.77695197
40 5.77695197
41 5.95538603
42 5.95538603
43 6.17511547
44 6.17511547
45 6.63389524
46 6.76196864
47 6.76196864
48 8.10090768
49 8.10090768
50 8.12642403
51 8.12642403
52 8.26317161
53 8.26317161
54 8.36592127
55 8.36592127
56 8.55832698
57 8.55832698
58 8.68582532
59 9.11642302
60 9.39914149
61 9.67460786
62 9.67460786
63 9.72199646
64 9.73726850
65 9.83129738
66 9.83129738
67 10.17833633
68 11.27494667
69 22.67277158
70 24.58013862
Total CPU time for UHF = 1.491 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.297 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 | 0.562998 | 15.319966 |
| 2 | 0.657793 | 17.899454 |
| 3 | 0.753371 | 20.500267 |
| 4 | 0.753371 | 20.500267 |
| 5 | 0.908513 | 24.721895 |
| 6 | 0.970225 | 26.401154 |
| 7 | 1.000934 | 27.236815 |
| 8 | 1.011975 | 27.537239 |
| 9 | 1.011975 | 27.537239 |
| 10 | 1.126479 | 30.653053 |
| 11 | 1.126479 | 30.653053 |
| 12 | 1.288427 | 35.059873 |
| 13 | 1.339110 | 36.439032 |
| 14 | 1.339110 | 36.439032 |
| 15 | 1.354625 | 36.861237 |
| 16 | 1.446181 | 39.352600 |
| 17 | 1.556541 | 42.355639 |
| 18 | 1.658369 | 45.126508 |
| 19 | 1.805893 | 49.140855 |
| 20 | 1.888427 | 51.386714 |
-------------------------------------------------------------
*** 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| -18.398073 -0.585789| 0.498144 -1.309410| 0.941171 0.968918| -17.929234 -1.854500|
| 2| -9.372032 3.933145| -0.046243 -0.571627| 0.964806 0.985591| -9.416648 3.369754|
| 3| 5.592158 7.726091| -0.172127 -0.893518| 0.993636 0.969264| 5.421126 6.860036|
| 4| 7.609878 12.019395| -0.171669 -1.461599| 0.992430 0.943003| 7.439509 10.641103|
| 5| 10.541495 12.562400| -0.471990 -0.790783| 0.984244 0.973066| 10.076942 11.792916|
| 6| 10.541495 12.562400| -0.471990 -0.790783| 0.984244 0.973066| 10.076942 11.792916|
| 7| 16.064189 18.676259| -0.488236 -0.978997| 0.984018 0.816108| 15.583756 17.877292|
| 8| 17.457970 19.208622| -0.410378 -1.166347| 0.984574 0.573803| 17.053922 18.539369|
| 9| 17.457970 19.208622| -0.410378 -1.166347| 0.984574 0.573803| 17.053922 18.539369|
| 10| 26.146479 27.753058| -0.427144 -0.801232| 0.752046 0.858495| 25.825247 27.065204|
| 11| 29.392573 31.661758| -1.214727 -2.006335| 0.728128 0.451034| 28.508096 30.756833|
| 12| 32.113951 34.589099| -1.619833 -2.647858| 0.183747 0.199449| 31.816311 34.060986|
| 13| 45.047766 46.930843| -1.039894 -1.367249| 0.670820 0.723728| 44.350184 45.941327|
| 14| 45.047766 46.930843| -1.039894 -1.367249| 0.670820 0.723728| 44.350184 45.941327|
| 15| 46.597632 49.345378| -1.055031 -1.209072| 0.737483 0.675390| 45.819565 48.528783|
| 16| 51.083164 52.375385| -0.707095 -0.755024| 0.881024 0.889261| 50.460197 51.703972|
| 17| 51.083164 52.375385| -0.707095 -0.755024| 0.881024 0.889261| 50.460197 51.703972|
| 18| 53.448901 55.468442| -1.329488 -1.312452| 0.708387 0.555463| 52.507110 54.739423|
| 19| 53.448901 55.468442| -1.329488 -1.312452| 0.708387 0.555463| 52.507110 54.739423|
| 20| 56.186877 57.822549| -0.725282 -0.845080| 0.859679 0.852457| 55.563367 57.102155|
| 21| 56.186877 57.822549| -0.725282 -0.845080| 0.859679 0.852457| 55.563367 57.102155|
| 22| 61.833925 63.065961| -0.912770 -0.906669| 0.922795 0.898946| 60.991626 62.250915|
| 23| 61.833925 63.065961| -0.912770 -0.906669| 0.922795 0.898946| 60.991626 62.250915|
| 24| 64.339521 66.326120| -1.481947 -1.739384| 0.766914 0.773570| 63.202996 64.980584|
| 25| 76.061864 77.344046| 2.014142 -4.110546| 0.080985 0.085819| 76.224978 76.991285|
| 26| 79.279254 80.399224| -2.040598 -1.591237| 0.679260 0.291566| 77.893157 79.935274|
| 27| 79.279254 80.399224| -2.040598 -1.591237| 0.679260 0.291566| 77.893157 79.935274|
| 28| 83.026890 85.412069| -5.265836 -2.475357| 0.083360 0.093170| 82.587932 85.181440|
| 29| 84.071923 85.983781| -8.697862 -14.487978| 0.036333 0.013520| 83.755904 85.787901|
| 30| 110.613426 112.007655| 4.892715 -1.445519| 0.069163 0.101669| 110.951822 111.860691|
| 31| 118.385754 119.655513| -1.278524 -1.336050| 0.279316 0.567559| 118.028642 118.897226|
| 32| 119.129046 120.525793| -0.848562 -0.816376| 0.591059 0.773790| 118.627496 119.894089|
| 33| 119.129046 120.525793| -0.848562 -0.816376| 0.591059 0.773790| 118.627496 119.894089|
| 34| 122.969054 124.326046| -0.812342 -0.895361| 0.898166 0.866120| 122.239437 123.550556|
| 35| 122.969054 124.326046| -0.812342 -0.895361| 0.898166 0.866120| 122.239437 123.550556|
| 36| 138.979319 140.121908| -1.555898 -1.385962| 0.539454 0.757833| 138.139984 139.071581|
| 37| 152.439633 153.443616| 2.336276 2.546007| 0.107395 0.052522| 152.690538 153.577337|
| 38| 152.439633 153.443616| 2.336276 2.546007| 0.107395 0.052522| 152.690538 153.577337|
| 39| 156.126033 157.198870| -0.776975 -0.838955| 0.485575 0.553208| 155.748754 156.734753|
| 40| 156.126033 157.198870| -0.776975 -0.838955| 0.485575 0.553208| 155.748754 156.734753|
| 41| 161.143496 162.054308| -0.731782 -0.737963| 0.884853 0.836963| 160.495977 161.436661|
| 42| 161.143496 162.054308| -0.731782 -0.737963| 0.884853 0.836963| 160.495977 161.436661|
| 43| 167.140805 168.033451| -1.000358 -1.084110| 0.944064 0.922427| 166.196404 167.033439|
| 44| 167.140805 168.033451| -1.000358 -1.084110| 0.944064 0.922427| 166.196404 167.033439|
| 45| 179.228508 180.517484| -1.270467 -1.251444| 0.664669 0.580189| 178.384068 179.791410|
| 46| 183.115829 184.002539| 1.548702 -0.839079| 0.235693 0.066919| 183.480847 183.946389|
| 47| 183.115829 184.002539| 1.548702 -0.839079| 0.235693 0.066919| 183.480847 183.946389|
| 48| 219.151243 220.436926| -1.849129 -2.161574| 0.163360 0.374732| 218.849169 219.626915|
| 49| 219.151243 220.436926| -1.849129 -2.161574| 0.163360 0.374732| 218.849169 219.626915|
| 50| 220.178454 221.131261| -0.608052 -0.512081| 0.758312 0.730468| 219.717361 220.757203|
| 51| 220.178454 221.131261| -0.608052 -0.512081| 0.758312 0.730468| 219.717361 220.757203|
| 52| 223.598828 224.852352| -2.093355 -2.245606| 0.807227 0.797511| 221.909014 223.061456|
| 53| 223.598828 224.852352| -2.093355 -2.245606| 0.807227 0.797511| 221.909014 223.061456|
| 54| 226.385193 227.648313| -1.840251 -1.938361| 0.765693 0.756165| 224.976126 226.182592|
| 55| 226.385193 227.648313| -1.840251 -1.938361| 0.765693 0.756165| 224.976126 226.182592|
| 56| 231.775549 232.883939| -1.867686 -1.979742| 0.859716 0.850909| 230.169869 231.199358|
| 57| 231.775549 232.883939| -1.867686 -1.979742| 0.859716 0.850909| 230.169869 231.199358|
| 58| 235.100005 236.353346| -1.832790 -1.795299| 0.653709 0.721447| 233.901893 235.058133|
| 59| 246.816577 248.070506| -2.170738 -2.203424| 0.870974 0.832999| 244.925921 246.235057|
| 60| 254.857948 255.763667| -2.420334 -2.980281| 0.169736 0.164082| 254.447131 255.274656|
| 61| 261.988479 263.259489| -1.704835 -1.779557| 0.798986 0.796861| 260.626339 261.841429|
| 62| 261.988479 263.259489| -1.704835 -1.779557| 0.798986 0.796861| 260.626339 261.841429|
| 63| 262.895268 264.548998| -1.315516 -2.601493| 0.225203 0.266347| 262.599010 263.856100|
| 64| 263.594484 264.964572| -2.331634 -1.741352| 0.408438 0.239978| 262.642156 264.546686|
| 65| 266.283921 267.523228| -1.940833 -2.063426| 0.756083 0.715286| 264.816490 266.047288|
| 66| 266.283921 267.523228| -1.940833 -2.063426| 0.756083 0.715286| 264.816490 266.047288|
| 67| 275.481914 276.966639| -1.766775 -2.029223| 0.348719 0.338494| 274.865806 276.279760|
| 68| 305.723441 306.806926| -0.537904 -0.777103| 0.519969 0.298385| 305.443748 306.575050|
| 69| 616.589358 616.957540| -0.944932 -0.947285| 0.966055 0.965843| 615.676502 616.042611|
| 70| 668.452717 668.859640| 4.147631 3.737428| 0.083522 0.094832| 668.799135 669.214069|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -1.854500 eV
UG0W0 HOMO-LUMO gap : -1.854500 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.962294 au
RPA@UG0W0 correlation energy: -0.030866 au
GM@UG0W0 total energy : -0.990028 au
GM@UG0W0 correlation energy: -0.058599 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.144829 | -3.941000 |
| 2 | 0.025644 | 0.697813 |
| 3 | 0.222377 | 6.051199 |
| 4 | 0.300810 | 8.185449 |
| 5 | 0.409898 | 11.153893 |
| 6 | 0.424593 | 11.553763 |
| 7 | 0.424593 | 11.553763 |
| 8 | 0.441051 | 12.001618 |
| 9 | 0.612701 | 16.672435 |
| 10 | 0.630640 | 17.160586 |
| 11 | 0.630640 | 17.160586 |
| 12 | 0.657149 | 17.881932 |
| 13 | 0.721290 | 19.627297 |
| 14 | 0.768660 | 20.916300 |
| 15 | 0.768660 | 20.916300 |
| 16 | 0.915969 | 24.924790 |
| 17 | 0.999415 | 27.195471 |
| 18 | 0.999415 | 27.195471 |
| 19 | 1.049071 | 28.546673 |
| 20 | 1.109184 | 30.182437 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -3.941000 eV f = 0.0000 <S**2> = 0.0199
-------------------------------------------------------------
1A -> 2B = -0.135638
1A -> 4B = -0.137425
2A -> 1B = 0.951984
2A -> 3B = 0.227677
-------------------------------------------------------------
Excitation n. 2: 0.697813 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = -0.679567
1A -> 3B = -0.212351
2A -> 2B = 0.585942
2A -> 4B = 0.375707
-------------------------------------------------------------
Excitation n. 3: 6.051199 eV f = 0.0000 <S**2> = 0.1767
-------------------------------------------------------------
1A -> 1B = -0.618334
1A -> 3B = -0.194841
2A -> 2B = -0.752583
-------------------------------------------------------------
Excitation n. 4: 8.185449 eV f = 0.0000 <S**2> = 0.9773
-------------------------------------------------------------
1A -> 4B = 0.147972
2A -> 1B = 0.258196
2A -> 3B = -0.947612
-------------------------------------------------------------
Excitation n. 5: 11.153893 eV f = 0.0000 <S**2> = 0.8696
-------------------------------------------------------------
1A -> 1B = 0.312189
1A -> 3B = -0.163978
2A -> 2B = -0.281921
2A -> 4B = 0.884412
-------------------------------------------------------------
Excitation n. 6: 11.553763 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.119659
2A -> 5B = 0.990737
-------------------------------------------------------------
Excitation n. 7: 11.553763 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.119659
2A -> 6B = 0.990737
-------------------------------------------------------------
Excitation n. 8: 12.001618 eV f = 0.0000 <S**2> = 0.1343
-------------------------------------------------------------
1A -> 2B = 0.865049
1A -> 4B = 0.363872
2A -> 1B = 0.156543
2A -> 3B = 0.118957
2A -> 7B = 0.277022
-------------------------------------------------------------
Excitation n. 9: 16.672435 eV f = 0.0000 <S**2> = 0.9869
-------------------------------------------------------------
1A -> 1B = -0.238111
1A -> 3B = 0.926817
2A -> 4B = 0.236167
-------------------------------------------------------------
Excitation n. 10: 17.160586 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.634643
1A -> 6B = -0.139180
2A -> 8B = -0.744107
2A -> 9B = 0.136352
-------------------------------------------------------------
Excitation n. 11: 17.160586 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.139180
1A -> 6B = -0.634643
2A -> 8B = 0.136352
2A -> 9B = 0.744107
-------------------------------------------------------------
Excitation n. 12: 17.881932 eV f = 0.0000 <S**2> = 0.9452
-------------------------------------------------------------
1A -> 2B = 0.325538
2A -> 7B = -0.935513
-------------------------------------------------------------
Excitation n. 13: 19.627297 eV f = 0.0000 <S**2> = 0.9362
-------------------------------------------------------------
1A -> 2B = 0.355398
1A -> 4B = -0.888922
2A -> 3B = -0.161496
2A -> 7B = 0.178746
-------------------------------------------------------------
Excitation n. 14: 20.916300 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.755595
2A -> 8B = -0.651460
-------------------------------------------------------------
Excitation n. 15: 20.916300 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.755595
2A -> 9B = 0.651460
-------------------------------------------------------------
Excitation n. 16: 24.924790 eV f = 0.0000 <S**2> = 0.9812
-------------------------------------------------------------
1A -> 3B = 0.114428
1A -> 7B = -0.801337
2A -> 10B = -0.577762
-------------------------------------------------------------
Excitation n. 17: 27.195471 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.989711
2A -> 5B = -0.122281
-------------------------------------------------------------
Excitation n. 18: 27.195471 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.989711
2A -> 6B = 0.122281
-------------------------------------------------------------
Excitation n. 19: 28.546673 eV f = 0.0000 <S**2> = 0.9994
-------------------------------------------------------------
1A -> 7B = -0.575669
2A -> 10B = 0.802873
-------------------------------------------------------------
Excitation n. 20: 30.182437 eV f = 0.0000 <S**2> = 0.9947
-------------------------------------------------------------
1A -> 4B = -0.109051
1A -> 12B = 0.171604
2A -> 11B = 0.970225
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 = -0.9314284132
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.488 seconds
Total CPU time for QuAcK = 18.451 seconds
Reference in New Issue Copy Permalink