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sfBSE/output/H2/BSE/h2_bse_64.out

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BSE output H2
2021-01-18 09:35:59 +01:00
207 significant shell pairs computed in 0.000100 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.895600 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.8975003579
------------------
Nuclear repulsion energy = 0.1449800577
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.821 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7848682524 | -0.3895045336 | 1.000000 |
| 2 | -0.8683887837 | -0.4166953278 | 0.093750 |
| 3 | -0.9687306633 | -0.5384738659 | 0.065363 |
| 4 | -0.9960733244 | -0.5948125749 | 0.020983 |
| 5 | -0.9994478753 | -0.6134623170 | 0.007247 |
| 6 | -0.9998484046 | -0.6204083294 | 0.002948 |
| 7 | -0.9999006516 | -0.6231298945 | 0.001185 |
| 8 | -0.9999080243 | -0.6242077625 | 0.000474 |
| 9 | -0.9999091145 | -0.6246349554 | 0.000188 |
| 10 | -0.9999092797 | -0.6248040615 | 0.000075 |
| 11 | -0.9999093051 | -0.6248709154 | 0.000030 |
| 12 | -0.9999093090 | -0.6248973172 | 0.000012 |
| 13 | -0.9999093096 | -0.6249077356 | 0.000005 |
| 14 | -0.9999093097 | -0.6249118443 | 0.000002 |
| 15 | -0.9999093097 | -0.6249134640 | 0.000001 |
| 16 | -0.9999093097 | -0.6249141024 | 0.000000 |
| 17 | -0.9999093097 | -0.6249143539 | 0.000000 |
| 18 | -0.9999093097 | -0.6249144530 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2899025894 au
One-electron a energy: -0.6449512947 au
One-electron b energy: -0.6449512947 au
Kinetic energy: 0.9996820047 au
Kinetic a energy: 0.4998410023 au
Kinetic b energy: 0.4998410023 au
Potential energy: -2.2895845941 au
Potential a energy: -1.1447922970 au
Potential b energy: -1.1447922970 au
-------------------------------------------------
Two-electron energy: 0.1450132220 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1450132220 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7699276750 au
Hartree aa energy: 0.3124572265 au
Hartree ab energy: 0.1450132220 au
Hartree bb energy: 0.3124572265 au
Exchange energy: -0.6249144530 au
Exchange a energy: -0.3124572265 au
Exchange b energy: -0.3124572265 au
-------------------------------------------------
Electronic energy: -1.1448893674 au
Nuclear repulsion: 0.1449800577 au
UHF energy: -0.9999093097 au
-------------------------------------------------
UHF HOMO a energy: -13.604008 eV
UHF LUMO a energy: 1.248067 eV
UHF HOMOa-LUMOa gap: 14.852074 eV
-------------------------------------------------
UHF HOMO b energy: -13.604008 eV
UHF LUMO b energy: 1.248067 eV
UHF HOMOb-LUMOb gap : 14.852074 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235400
<S**2> (exact) : 0.000000
<S**2> : 0.999253
-------------------------------------------------
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 0.00409037 -0.72211031 0.12103578 0.03668685 -0.00162616
2 -0.00014773 -0.02060505 -0.01488141 -0.35208486 0.09418386
3 -0.00299043 0.77757171 0.09031899 2.89064631 -0.85596403
4 0.00072189 -0.86997802 0.04396723 -1.77157334 0.60514356
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00011328 -0.00065841 -0.06900553 -0.00496522 -0.41838318
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00058926 0.00238035 0.25062760 0.01819104 1.52389831
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00013277 -0.00137078 -0.12834807 0.00182169 -0.73543104
14 0.00002521 -0.00887175 -0.00125757 -0.02450045 0.00666831
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00002521 -0.00887175 -0.00125757 -0.02450045 0.00666831
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00007066 -0.00885564 -0.00061550 -0.02438857 0.00829042
20 0.00034267 -0.07875501 -0.01018200 -0.31492804 0.09078701
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00034267 -0.07875501 -0.01018200 -0.31492804 0.09078701
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00022045 -0.07884197 -0.01394919 -0.31504851 0.08413455
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00008216 -0.00042106 -0.04500395 -0.00351487 -0.27459163
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00008216 -0.00042106 -0.04500395 -0.00351487 -0.27459163
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00019232 -0.00094438 -0.10067405 -0.00792407 -0.61441507
36 1.01079318 0.04335606 -0.05847323 0.06256692 -0.00142865
37 -0.00496161 -0.00629461 -0.23353974 0.05931558 -0.00483474
38 -0.00761195 0.10433861 2.52466029 -0.53822653 -0.05621520
39 -0.00270264 -0.06789448 -1.96664388 0.43185697 0.03834010
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00001812 0.01954577 -0.00318505 0.17991759 0.65105199
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00006680 -0.06965847 0.01143086 -0.64867391 -2.35153485
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000986 0.03968241 -0.00634993 0.36129343 1.30030733
49 0.00072062 -0.00124831 -0.02319550 0.00405254 0.00109247
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00072062 -0.00124831 -0.02319550 0.00405254 0.00109247
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00072056 -0.00104773 -0.02319214 0.00501611 0.00140089
55 0.00094378 -0.01074991 -0.26691250 0.05895021 0.00653057
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00094378 -0.01074991 -0.26691250 0.05895021 0.00653057
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00094531 -0.01224602 -0.26685766 0.05329677 0.00589531
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00001258 0.01267516 -0.00208069 0.11707408 0.42444264
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00001258 0.01267516 -0.00208069 0.11707408 0.42444264
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00002787 0.02836834 -0.00464611 0.26191195 0.94921738
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04545582
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04893331
3 0.00000000 0.00000000 0.00000000 0.00000000 0.40047608
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.37505502
5 0.05091555 -0.00845089 0.77800287 -0.15880108 0.00000000
6 -0.00845089 -0.05091555 -0.15880108 -0.77800287 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.66089432
8 -0.18540897 0.03077392 -2.83371368 0.57839991 0.00000000
9 0.03077392 0.18540897 0.57839991 2.83371368 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.40705670
11 0.08864243 -0.01471275 1.51667004 -0.30957320 0.00000000
12 -0.01471275 -0.08864243 -0.30957320 -1.51667004 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.35449018
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00170894
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00015331 0.00002545 0.00000815 -0.00000166 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00170894
18 0.00002545 0.00015331 -0.00000166 -0.00000815 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00320982
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715806
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00062447 -0.00010365 -0.00003475 0.00000709 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715806
24 -0.00010365 -0.00062447 0.00000709 0.00003475 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03044974
26 0.07481357 -0.01241745 1.13487299 -0.23164317 0.00000000
27 -0.00555325 -0.03345764 -0.10359398 -0.50753063 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.42983558
29 0.03345764 -0.00555325 0.50753063 -0.10359398 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.03349510 -0.00555947 0.50752901 -0.10359365 0.00000000
32 -0.01241745 -0.07481357 -0.23164317 -1.13487299 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.42983558
34 -0.00555947 -0.03349510 -0.10359365 -0.50752901 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.96082161
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08682504
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01540943
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.28131415
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41393462
40 0.72043058 -0.11957606 -0.03218063 0.00656851 0.00000000
41 -0.11957606 -0.72043058 0.00656851 0.03218063 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.25386109
43 -2.60060672 0.43164508 0.11578198 -0.02363269 0.00000000
44 0.43164508 2.60060672 -0.02363269 -0.11578198 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.91216267
46 1.47514666 -0.24484279 -0.07858812 0.01604092 0.00000000
47 -0.24484279 -1.47514666 0.01604092 0.07858812 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.64211354
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00071814
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000875 -0.00000145 0.00016729 -0.00003415 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00071814
53 -0.00000145 -0.00000875 -0.00003415 -0.00016729 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00317174
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02154353
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00003550 0.00000589 -0.00071095 0.00014512 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02154353
59 0.00000589 0.00003550 0.00014512 0.00071095 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01050128
61 1.04845854 -0.17402169 -0.04621819 0.00943377 0.00000000
62 -0.07782487 -0.46888492 0.00421891 0.02066940 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.16287314
64 0.46888492 -0.07782487 -0.02066940 0.00421891 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.46888731 -0.07782526 -0.02062842 0.00421054 0.00000000
67 -0.17402169 -1.04845854 0.00943377 0.04621819 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.16287314
69 -0.07782526 -0.46888731 0.00421054 0.02062842 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.36363032
11 12 13 14 15
1 -0.06813864 -2.99575467 0.11516954 0.00000000 0.00000000
2 -0.05688146 -1.29302385 0.07375251 0.00000000 0.00000000
3 0.26421152 6.72226136 -0.39346458 0.00000000 0.00000000
4 -0.15712203 -0.61301147 0.14141088 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.19012936 -0.02692908
6 0.00000000 0.00000000 0.00000000 0.02692908 0.19012936
7 -0.03691079 0.01905568 -1.16251578 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.71557776 0.10135125
9 0.00000000 0.00000000 0.00000000 -0.10135125 -0.71557776
10 0.13186077 -0.07069898 4.37224781 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.12553056 -0.01777959
12 0.00000000 0.00000000 0.00000000 0.01777959 0.12553056
13 -0.13209895 -0.00563876 -0.75340208 0.00000000 0.00000000
14 0.00045739 -0.06289658 0.00022708 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00083784 0.00011867
17 0.00045739 -0.06289658 0.00022708 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00011867 -0.00083784
19 -0.00367475 -0.06366319 0.00845189 0.00000000 0.00000000
20 -0.03925897 -1.00589532 0.06572474 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00513358 -0.00072710
23 -0.03925897 -1.00589532 0.06572474 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00072710 0.00513358
25 -0.01625358 -1.00194547 0.01582196 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.28165532 -0.03989241
27 0.00000000 0.00000000 0.00000000 0.01784043 0.12596009
28 -0.02357225 0.01308706 -0.77055458 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.12596009 -0.01784043
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.12602941 -0.01785025
32 0.00000000 0.00000000 0.00000000 0.03989241 0.28165532
33 -0.02357225 0.01308706 -0.77055458 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.01785025 0.12602941
35 -0.05219919 0.02938675 -1.72375234 0.00000000 0.00000000
36 2.90183617 -0.08835288 0.04716587 0.00000000 0.00000000
37 1.32007673 -0.01299287 0.00951337 0.00000000 0.00000000
38 -6.82163403 0.10338764 -0.12111340 0.00000000 0.00000000
39 0.75930669 0.10744159 0.03193124 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 2.22357968 -0.31493794
41 0.00000000 0.00000000 0.00000000 0.31493794 2.22357968
42 0.02119324 -0.00441696 1.94064816 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -8.44336696 1.19588094
44 0.00000000 0.00000000 0.00000000 -1.19588094 -8.44336696
45 -0.07990140 0.00930098 -7.35998527 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 1.61156800 -0.22825532
47 0.00000000 0.00000000 0.00000000 0.22825532 1.61156800
48 -0.01209655 -0.08726038 1.38925224 0.00000000 0.00000000
49 0.06027824 -0.00398430 0.00111220 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00007934 -0.00001124
52 0.06027824 -0.00398430 0.00111220 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00001124 0.00007934
54 0.06136659 0.00076388 0.00334582 0.00000000 0.00000000
55 0.97621253 -0.01217117 0.02154410 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00051427 0.00007284
58 0.97621253 -0.01217117 0.02154410 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00007284 -0.00051427
60 0.97044917 -0.03995029 0.00821022 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 3.28604215 -0.46542039
62 0.00000000 0.00000000 0.00000000 0.20814233 1.46956272
63 0.01464486 -0.00221340 1.28375779 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 1.46956272 -0.20814233
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 1.46956859 -0.20814316
67 0.00000000 0.00000000 0.00000000 0.46542039 3.28604215
68 0.01464486 -0.00221340 1.28375779 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.20814316 1.46956859
70 0.03292324 -0.00438652 2.87080854 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.07231155 0.00000000 0.00000000
2 0.00000000 0.00000000 0.09075636 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.34481186 0.00000000 0.00000000
4 0.00000000 0.00000000 0.15863184 0.00000000 0.00000000
5 2.24362930 -0.39494918 0.00000000 0.00000000 0.00000000
6 -0.39494918 -2.24362930 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.95270499 0.00000000 0.00000000
8 -8.47616263 1.49207067 0.00000000 0.00000000 0.00000000
9 1.49207067 8.47616263 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.39558282 0.00000000 0.00000000
11 1.56818308 -0.27604944 0.00000000 0.00000000 0.00000000
12 -0.27604944 -1.56818308 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 1.42515551 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.00511019 -0.00000872 -0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001007
16 0.00008750 -0.00001540 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.00511019 0.00000872 0.00000000
18 -0.00001540 -0.00008750 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.01226502 0.00000000 0.00000000
20 0.00000000 0.00000000 0.07523539 0.00006101 0.00000003
21 0.00000000 0.00000000 0.00000000 -0.00000003 0.00007044
22 -0.00054665 0.00009623 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.07523539 -0.00006101 -0.00000003
24 0.00009623 0.00054665 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.03933555 0.00000000 0.00000000
26 3.31223002 -0.58305644 0.00000000 0.00000000 0.00000000
27 -0.26075077 -1.48127429 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.28643904 0.00000008 0.00000000
29 1.48127429 -0.26075077 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000009
31 1.48126841 -0.26074973 0.00000000 0.00000000 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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51 52 53 54 55
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34 0.00000000 0.00000000 0.00000537 0.00000184 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00864068
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21879531
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10426248
38 0.00000000 0.00000000 0.00000000 0.00000000 0.04507887
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09976415
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43 0.00000000 0.00000000 -0.00125806 0.00367949 0.00000000
44 0.00000000 0.00000000 -0.00367949 -0.00125806 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.04426409
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47 0.00000000 0.00000000 0.00092784 0.00031724 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01128732
49 -0.00000004 -0.00002233 0.00000000 0.00000000 -0.01209743
50 0.00002578 -0.00000004 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00022720 0.00066450 0.00000000
52 0.00000004 0.00002233 0.00000000 0.00000000 -0.01209743
53 0.00000000 0.00000000 -0.00066450 -0.00022720 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01491199
55 0.00000002 0.00001057 0.00000000 0.00000000 0.00892896
56 -0.00001221 0.00000002 0.00000000 0.00000000 0.00000000
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58 -0.00000002 -0.00001057 0.00000000 0.00000000 0.00892896
59 0.00000000 0.00000000 0.00031486 0.00010765 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00381669
61 0.00000000 0.00000000 0.00041625 -0.00121743 0.00000000
62 0.00000000 0.00000000 0.00054445 0.00018615 0.00000000
63 0.00000000 0.00000004 0.00000000 0.00000000 -0.00663526
64 0.00000000 0.00000000 0.00018615 -0.00054445 0.00000000
65 -0.00000005 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00018642 -0.00054522 0.00000000
67 0.00000000 0.00000000 0.00121743 0.00041625 0.00000000
68 0.00000000 -0.00000004 0.00000000 0.00000000 -0.00663526
69 0.00000000 0.00000000 0.00054522 0.00018642 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01497991
56 57 58 59 60
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.05324320
4 0.00000000 0.00000000 0.00000000 0.00000000 0.10272212
5 0.00000000 0.00000000 0.00166878 -0.00003293 0.00000000
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8 0.00000000 0.00000000 -0.00345562 0.00006818 0.00000000
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11 0.00000000 0.00000000 0.00093969 -0.00001854 0.00000000
12 0.00000000 0.00000000 0.00001854 0.00093969 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.01103908
14 -0.00000014 0.00002247 0.00000000 0.00000000 0.00625060
15 0.00002595 0.00000016 0.00000000 0.00000000 0.00000000
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17 0.00000014 -0.00002247 0.00000000 0.00000000 0.00625060
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.02088248
20 0.00000007 -0.00001124 0.00000000 0.00000000 -0.00082923
21 -0.00001297 -0.00000008 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00035250 -0.00000695 0.00000000
23 -0.00000007 0.00001124 0.00000000 0.00000000 -0.00082923
24 0.00000000 0.00000000 0.00000695 0.00035250 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.01276675
26 0.00000000 0.00000000 0.00105993 -0.00002091 0.00000000
27 0.00000000 0.00000000 0.00000935 0.00047402 0.00000000
28 0.00000000 -0.00000007 0.00000000 0.00000000 0.00566369
29 0.00000000 0.00000000 0.00047402 -0.00000935 0.00000000
30 -0.00000008 -0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00047520 -0.00000938 0.00000000
32 0.00000000 0.00000000 0.00002091 0.00105993 0.00000000
33 -0.00000000 0.00000007 0.00000000 0.00000000 0.00566369
34 0.00000000 0.00000000 0.00000938 0.00047520 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01281759
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03825064
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01881969
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00518140
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.02100339
40 0.00000000 0.00000000 -0.00000141 0.00000003 0.00000000
41 0.00000000 0.00000000 -0.00000003 -0.00000141 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00951178
43 0.00000000 0.00000000 -0.00000862 0.00000017 0.00000000
44 0.00000000 0.00000000 -0.00000017 -0.00000862 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.02452500
46 0.00000000 0.00000000 -0.00000340 0.00000007 0.00000000
47 0.00000000 0.00000000 -0.00000007 -0.00000340 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00684777
49 0.00638003 -1.05948119 0.00000000 0.00000000 -0.61113941
50 -1.22338350 -0.00736703 0.00000000 0.00000000 0.00000000
51 -0.00000000 -0.00000000 -1.22316724 0.02413341 0.00000000
52 -0.00638003 1.05948119 -0.00000000 -0.00000000 -0.61113941
53 -0.00000000 -0.00000000 -0.02413341 -1.22316724 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22391708
55 -0.00309430 0.51384579 -0.00000000 -0.00000000 0.29599712
56 0.59333801 0.00357299 -0.00000000 -0.00000000 0.00000000
57 0.00000000 0.00000000 0.59323308 -0.01170464 0.00000000
58 0.00309430 -0.51384579 0.00000000 0.00000000 0.29599712
59 0.00000000 0.00000000 0.01170464 0.59323308 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59488523
61 0.00000000 0.00000000 0.00000723 -0.00000014 0.00000000
62 0.00000000 0.00000000 0.00000006 0.00000323 0.00000000
63 -0.00000001 0.00000170 0.00000000 0.00000000 0.00381758
64 0.00000000 0.00000000 0.00000323 -0.00000006 0.00000000
65 0.00000196 0.00000001 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000683 -0.00000013 0.00000000
67 0.00000000 0.00000000 0.00000014 0.00000723 0.00000000
68 0.00000001 -0.00000170 0.00000000 0.00000000 0.00381758
69 0.00000000 0.00000000 0.00000013 0.00000683 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00898879
61 62 63 64 65
1 -14.83219017 -0.15251100 0.00000000 0.00000000 0.39410127
2 3.35038275 0.03469044 0.00000000 0.00000000 -0.07505221
3 9.81627518 0.08789793 0.00000000 0.00000000 -0.27105286
4 3.91968102 0.05670790 0.00000000 0.00000000 -0.08200070
5 0.00000000 0.00000000 1.36831312 0.10221786 0.00000000
6 0.00000000 0.00000000 0.10221786 -1.36831312 0.00000000
7 0.07183167 -1.11877906 0.00000000 0.00000000 0.40589354
8 0.00000000 0.00000000 -9.03770839 -0.67514898 0.00000000
9 0.00000000 0.00000000 -0.67514898 9.03770839 0.00000000
10 -0.50703951 7.48953452 0.00000000 0.00000000 -2.60970659
11 0.00000000 0.00000000 0.66903311 0.04997915 0.00000000
12 0.00000000 0.00000000 0.04997915 -0.66903311 0.00000000
13 0.03363871 -0.53860919 0.00000000 0.00000000 0.21560373
14 0.58850932 0.00988270 0.00000000 0.00000000 -0.01674023
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00003999 0.00000299 0.00000000
17 0.58850932 0.00988270 0.00000000 0.00000000 -0.01674023
18 0.00000000 0.00000000 0.00000299 -0.00003999 0.00000000
19 0.58977240 0.00200722 0.00000000 0.00000000 -0.03130400
20 -0.97255003 -0.01147313 0.00000000 0.00000000 0.02146591
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00003207 -0.00000240 0.00000000
23 -0.97255003 -0.01147313 0.00000000 0.00000000 0.02146591
24 0.00000000 0.00000000 -0.00000240 0.00003207 0.00000000
25 -0.97362252 -0.00442341 0.00000000 0.00000000 0.03542886
26 0.00000000 0.00000000 5.06702732 0.37852497 0.00000000
27 0.00000000 0.00000000 0.16928151 -2.26604351 0.00000000
28 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
29 0.00000000 0.00000000 2.26604351 0.16928151 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 2.26603846 0.16928114 0.00000000
32 0.00000000 0.00000000 0.37852497 -5.06702732 0.00000000
33 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
34 0.00000000 0.00000000 0.16928114 -2.26603846 0.00000000
35 0.28836163 -4.21245971 0.00000000 0.00000000 1.45115349
36 -0.60203502 -5.79868513 0.00000000 0.00000000 -13.51272623
37 0.15240027 1.33287723 0.00000000 0.00000000 3.03695214
38 0.37442136 3.75960990 0.00000000 0.00000000 8.95076927
39 0.19115696 1.57363667 0.00000000 0.00000000 3.55804369
40 0.00000000 0.00000000 0.08448745 0.00631151 0.00000000
41 0.00000000 0.00000000 0.00631151 -0.08448745 0.00000000
42 0.04541450 0.46379851 0.00000000 0.00000000 -0.38712873
43 0.00000000 0.00000000 -0.58746265 -0.04388555 0.00000000
44 0.00000000 0.00000000 -0.04388555 0.58746265 0.00000000
45 -0.43005358 -3.27431877 0.00000000 0.00000000 2.69139121
46 0.00000000 0.00000000 0.04082233 0.00304957 0.00000000
47 0.00000000 0.00000000 0.00304957 -0.04082233 0.00000000
48 0.00237942 0.22196941 0.00000000 0.00000000 -0.18537769
49 0.02456093 0.23086272 0.00000000 0.00000000 0.53750495
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00068306 -0.00005103 0.00000000
52 0.02456093 0.23086272 0.00000000 0.00000000 0.53750495
53 0.00000000 0.00000000 -0.00005103 0.00068306 0.00000000
54 0.00613104 0.22399427 0.00000000 0.00000000 0.54249288
55 -0.04284229 -0.36796591 0.00000000 0.00000000 -0.88080322
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00054091 0.00004041 0.00000000
58 -0.04284229 -0.36796591 0.00000000 0.00000000 -0.88080322
59 0.00000000 0.00000000 0.00004041 -0.00054091 0.00000000
60 -0.02593158 -0.36255903 0.00000000 0.00000000 -0.88495923
61 0.00000000 0.00000000 0.33268335 0.02485263 0.00000000
62 0.00000000 0.00000000 0.01111443 -0.14878052 0.00000000
63 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
64 0.00000000 0.00000000 0.14878052 0.01111443 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.14869543 0.01110808 0.00000000
67 0.00000000 0.00000000 0.02485263 -0.33268335 0.00000000
68 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
69 0.00000000 0.00000000 0.01110808 -0.14869543 0.00000000
70 0.26024065 1.85980876 0.00000000 0.00000000 -1.52420044
66 67 68 69 70
1 0.00000000 0.00000000 1.24672437 56.27631133 52.02016282
2 0.00000000 0.00000000 -0.22208932 -27.28351209 -25.19430999
3 0.00000000 0.00000000 -0.95073676 -33.15238545 -30.73234655
4 0.00000000 0.00000000 -0.25790259 -15.86249390 -14.55211728
5 0.09975794 -0.02013479 0.00000000 0.00000000 0.00000000
6 0.02013479 0.09975794 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 0.74076903 -0.03355177 0.08809109
8 -0.63448931 0.12806306 0.00000000 0.00000000 0.00000000
9 -0.12806306 -0.63448931 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.58702815 0.12277694 -0.32693726
11 0.04953061 -0.00999708 0.00000000 0.00000000 0.00000000
12 0.00999708 0.04953061 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.37734428 -0.04352885 0.08404909
14 0.00000000 0.00000000 -0.05555482 3.64575017 3.37180772
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00063963 0.00012910 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.05555482 3.64575017 3.37180772
18 -0.00012910 -0.00063963 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.06948301 3.65302321 3.36125342
20 0.00000000 0.00000000 0.09748515 3.40466407 3.14670995
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00051633 -0.00010421 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.09748515 3.40466407 3.14670995
24 0.00010421 0.00051633 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.10947512 3.39126777 3.16562555
26 0.35267825 -0.07118332 0.00000000 0.00000000 0.00000000
27 0.03183415 0.15772251 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.13188674 -0.02177746 0.06270509
29 0.15772251 -0.03183415 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.15780546 -0.03185089 0.00000000 0.00000000 0.00000000
32 0.07118332 0.35267825 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.13188674 -0.02177746 0.06270509
34 0.03185089 0.15780546 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 2.53297909 -0.05082430 0.14321234
36 0.00000000 0.00000000 -2.16791509 51.79758917 -56.48464087
37 0.00000000 0.00000000 0.43648157 -25.11367513 27.35814536
38 0.00000000 0.00000000 1.53214149 -30.50606795 33.36133576
39 0.00000000 0.00000000 0.51790877 -14.60935397 15.81102278
40 -1.32835624 0.26811068 0.00000000 0.00000000 0.00000000
41 -0.26811068 -1.32835624 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.24602780 0.04071502 0.08503304
43 8.83458655 -1.78314139 0.00000000 0.00000000 0.00000000
44 1.78314139 8.83458655 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -8.06565739 -0.14937256 -0.31575053
46 -0.65347619 0.13189530 0.00000000 0.00000000 0.00000000
47 -0.13189530 -0.65347619 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.62420820 0.05032225 0.08017971
49 0.00000000 0.00000000 0.09346223 3.35525761 -3.66080609
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00005027 0.00001015 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.09346223 3.35525761 -3.66080609
53 -0.00001015 -0.00005027 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.10409985 3.36338768 -3.65087643
55 0.00000000 0.00000000 -0.15394151 3.13340860 -3.41644592
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00004002 -0.00000808 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.15394151 3.13340860 -3.41644592
59 0.00000808 0.00004002 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.16309827 3.11848841 -3.43419943
61 -4.95575198 1.00025128 0.00000000 0.00000000 0.00000000
62 -0.44732597 -2.21627966 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702
64 -2.21627966 0.44732597 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -2.21628604 0.44732726 0.00000000 0.00000000 0.00000000
67 -1.00025128 -4.95575198 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702
69 -0.44732726 -2.21628604 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.49660257 0.06248737 0.13856093
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993807
2 0.04586560
3 0.24473316
4 0.35089494
5 0.47726975
6 0.47814289
7 0.47814289
8 0.54486606
9 0.54486606
10 0.57909515
11 1.12836801
12 1.22256943
13 1.80455577
14 1.82507595
15 1.82507595
16 1.89491583
17 1.89491583
18 1.94439791
19 2.06813975
20 2.06813975
21 2.06815217
22 2.06815217
23 2.07260481
24 2.11292280
25 2.11292280
26 2.11292599
27 2.11292599
28 2.11666759
29 3.05825492
30 3.13453333
31 4.40381394
32 4.43009698
33 4.43009698
34 4.47974561
35 4.47974561
36 4.53864979
37 6.05500402
38 6.05500402
39 6.05500513
40 6.05500513
41 6.05500550
42 6.05500550
43 6.05509725
44 6.08670693
45 6.08670693
46 6.08670765
47 6.08670765
48 6.08670779
49 6.08670779
50 6.08679740
51 8.12084177
52 8.12084177
53 8.12084365
54 8.12084365
55 8.12225889
56 8.16498398
57 8.16498398
58 8.16498505
59 8.16498505
60 8.16638911
61 9.64014314
62 9.68944214
63 9.69998253
64 9.69998253
65 9.70388278
66 9.74342942
67 9.74342942
68 9.76974514
69 22.36511822
70 22.51067405
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993807
2 0.04586560
3 0.24473316
4 0.35089494
5 0.47726975
6 0.47814289
7 0.47814289
8 0.54486606
9 0.54486606
10 0.57909515
11 1.12836801
12 1.22256943
13 1.80455577
14 1.82507595
15 1.82507595
16 1.89491583
17 1.89491583
18 1.94439791
19 2.06813975
20 2.06813975
21 2.06815217
22 2.06815217
23 2.07260481
24 2.11292280
25 2.11292280
26 2.11292599
27 2.11292599
28 2.11666759
29 3.05825492
30 3.13453333
31 4.40381394
32 4.43009698
33 4.43009698
34 4.47974561
35 4.47974561
36 4.53864979
37 6.05500402
38 6.05500402
39 6.05500513
40 6.05500513
41 6.05500550
42 6.05500550
43 6.05509725
44 6.08670693
45 6.08670693
46 6.08670765
47 6.08670765
48 6.08670779
49 6.08670779
50 6.08679740
51 8.12084177
52 8.12084177
53 8.12084365
54 8.12084365
55 8.12225889
56 8.16498398
57 8.16498398
58 8.16498505
59 8.16498505
60 8.16638911
61 9.64014314
62 9.68944214
63 9.69998253
64 9.69998253
65 9.70388278
66 9.74342942
67 9.74342942
68 9.76974514
69 22.36511822
70 22.51067405
Total CPU time for UHF = 1.645 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.694 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 | 0.547135 | 14.888310 |
| 2 | 0.547228 | 14.890844 |
| 3 | 0.788283 | 21.450271 |
| 4 | 0.788414 | 21.453851 |
| 5 | 0.855465 | 23.278390 |
| 6 | 0.856212 | 23.298718 |
| 7 | 1.012391 | 27.548561 |
| 8 | 1.019925 | 27.753578 |
| 9 | 1.036729 | 28.210822 |
| 10 | 1.036729 | 28.210822 |
| 11 | 1.041494 | 28.340501 |
| 12 | 1.041494 | 28.340501 |
| 13 | 1.047248 | 28.497074 |
| 14 | 1.047248 | 28.497074 |
| 15 | 1.047520 | 28.504461 |
| 16 | 1.047520 | 28.504461 |
| 17 | 1.100857 | 29.955855 |
| 18 | 1.102266 | 29.994188 |
| 19 | 1.704666 | 46.386323 |
| 20 | 1.704894 | 46.392518 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.604008 -13.604008| 0.015217 0.015217| 0.964289 0.964289| -13.589334 -13.589334|
| 2| 1.248067 1.248067| -0.741063 -0.741063| 0.982734 0.982734| 0.519799 0.519799|
| 3| 6.659528 6.659528| -0.192125 -0.192125| 0.993180 0.993180| 6.468714 6.468714|
| 4| 9.548338 9.548338| -0.919724 -0.919724| 0.971291 0.971291| 8.655019 8.655019|
| 5| 12.987171 12.987171| -0.374847 -0.374847| 0.986810 0.986810| 12.617269 12.617269|
| 6| 13.010931 13.010931| -0.286420 -0.286420| 0.990634 0.990634| 12.727194 12.727194|
| 7| 13.010931 13.010931| -0.286420 -0.286420| 0.990634 0.990634| 12.727194 12.727194|
| 8| 14.826561 14.826561| -0.568244 -0.568244| 0.978628 0.978628| 14.270461 14.270461|
| 9| 14.826561 14.826561| -0.568244 -0.568244| 0.978628 0.978628| 14.270461 14.270461|
| 10| 15.757982 15.757982| -0.605461 -0.605461| 0.899788 0.899788| 15.213195 15.213195|
| 11| 30.704457 30.704457| -0.535332 -0.535332| 0.724448 0.724448| 30.316637 30.316637|
| 12| 33.267809 33.267809| -0.522680 -0.522680| 0.545259 0.545259| 32.982812 32.982812|
| 13| 49.104464 49.104464| -0.793443 -0.793443| 0.935627 0.935627| 48.362097 48.362097|
| 14| 49.662846 49.662846| -0.843488 -0.843488| 0.947718 0.947718| 48.863458 48.863458|
| 15| 49.662846 49.662846| -0.843488 -0.843488| 0.947718 0.947718| 48.863458 48.863458|
| 16| 51.563286 51.563286| -1.039749 -1.039749| 0.932463 0.932463| 50.593759 50.593759|
| 17| 51.563286 51.563286| -1.039749 -1.039749| 0.932463 0.932463| 50.593759 50.593759|
| 18| 52.909762 52.909762| -1.167571 -1.167571| 0.731305 0.731305| 52.055912 52.055912|
| 19| 56.276949 56.276949| -0.559351 -0.559351| 0.955538 0.955538| 55.742468 55.742468|
| 20| 56.276949 56.276949| -0.559351 -0.559351| 0.955538 0.955538| 55.742468 55.742468|
| 21| 56.277287 56.277287| -0.551363 -0.551363| 0.952988 0.952988| 55.751845 55.751845|
| 22| 56.277287 56.277287| -0.551363 -0.551363| 0.952988 0.952988| 55.751845 55.751845|
| 23| 56.398450 56.398450| -0.561421 -0.561421| 0.923788 0.923788| 55.879816 55.879816|
| 24| 57.495558 57.495558| -0.659233 -0.659233| 0.950783 0.950783| 56.868770 56.868770|
| 25| 57.495558 57.495558| -0.659233 -0.659233| 0.950783 0.950783| 56.868770 56.868770|
| 26| 57.495645 57.495645| -0.658315 -0.658315| 0.944203 0.944203| 56.874062 56.874062|
| 27| 57.495645 57.495645| -0.658315 -0.658315| 0.944203 0.944203| 56.874062 56.874062|
| 28| 57.597459 57.597459| -0.671509 -0.671509| 0.928427 0.928427| 56.974012 56.974012|
| 29| 83.219355 83.219355| 0.894864 0.894864| 0.361085 0.361085| 83.542477 83.542477|
| 30| 85.294996 85.294996| 0.352786 0.352786| 0.673353 0.673353| 85.532546 85.532546|
| 31| 119.833881 119.833881| -0.631914 -0.631914| 0.847637 0.847637| 119.298247 119.298247|
| 32| 120.549079 120.549079| -0.737947 -0.737947| 0.664282 0.664282| 120.058875 120.058875|
| 33| 120.549079 120.549079| -0.737947 -0.737947| 0.664282 0.664282| 120.058875 120.058875|
| 34| 121.900087 121.900087| -0.753893 -0.753893| 0.859006 0.859006| 121.252488 121.252488|
| 35| 121.900087 121.900087| -0.753893 -0.753893| 0.859006 0.859006| 121.252488 121.252488|
| 36| 123.502951 123.502951| -0.794958 -0.794958| 0.884727 0.884727| 122.799630 122.799630|
| 37| 164.765052 164.765052| -0.765855 -0.765855| 0.959750 0.959750| 164.030022 164.030022|
| 38| 164.765052 164.765052| -0.765855 -0.765855| 0.959750 0.959750| 164.030022 164.030022|
| 39| 164.765082 164.765082| -0.765376 -0.765376| 0.959735 0.959735| 164.030524 164.030524|
| 40| 164.765082 164.765082| -0.765376 -0.765376| 0.959735 0.959735| 164.030524 164.030524|
| 41| 164.765092 164.765092| -0.764731 -0.764731| 0.959694 0.959694| 164.031184 164.031184|
| 42| 164.765092 164.765092| -0.764731 -0.764731| 0.959694 0.959694| 164.031184 164.031184|
| 43| 164.767589 164.767589| -0.764499 -0.764499| 0.959600 0.959600| 164.033975 164.033975|
| 44| 165.627732 165.627732| -0.804238 -0.804238| 0.957634 0.957634| 164.857566 164.857566|
| 45| 165.627732 165.627732| -0.804238 -0.804238| 0.957634 0.957634| 164.857566 164.857566|
| 46| 165.627751 165.627751| -0.803332 -0.803332| 0.957108 0.957108| 164.858876 164.858876|
| 47| 165.627751 165.627751| -0.803332 -0.803332| 0.957108 0.957108| 164.858876 164.858876|
| 48| 165.627755 165.627755| -0.803755 -0.803755| 0.957617 0.957617| 164.858065 164.858065|
| 49| 165.627755 165.627755| -0.803755 -0.803755| 0.957617 0.957617| 164.858065 164.858065|
| 50| 165.630194 165.630194| -0.802727 -0.802727| 0.957297 0.957297| 164.861746 164.861746|
| 51| 220.979360 220.979360| -2.232866 -2.232866| 0.867300 0.867300| 219.042796 219.042796|
| 52| 220.979360 220.979360| -2.232866 -2.232866| 0.867300 0.867300| 219.042796 219.042796|
| 53| 220.979411 220.979411| -2.222366 -2.222366| 0.862016 0.862016| 219.063697 219.063697|
| 54| 220.979411 220.979411| -2.222366 -2.222366| 0.862016 0.862016| 219.063697 219.063697|
| 55| 221.017922 221.017922| -2.225079 -2.225079| 0.863008 0.863008| 219.097662 219.097662|
| 56| 222.180531 222.180531| -2.327146 -2.327146| 0.860743 0.860743| 220.177457 220.177457|
| 57| 222.180531 222.180531| -2.327146 -2.327146| 0.860743 0.860743| 220.177457 220.177457|
| 58| 222.180560 222.180560| -2.318261 -2.318261| 0.859819 0.859819| 220.187275 220.187275|
| 59| 222.180560 222.180560| -2.318261 -2.318261| 0.859819 0.859819| 220.187275 220.187275|
| 60| 222.218766 222.218766| -2.324940 -2.324940| 0.847818 0.847818| 220.247640 220.247640|
| 61| 262.321656 262.321656| -2.753205 -2.753205| 0.874341 0.874341| 259.914417 259.914417|
| 62| 263.663150 263.663150| -1.847560 -1.847560| 0.921902 0.921902| 261.959881 261.959881|
| 63| 263.949969 263.949969| -1.707432 -1.707432| 0.928365 0.928365| 262.364848 262.364848|
| 64| 263.949969 263.949969| -1.707432 -1.707432| 0.928365 0.928365| 262.364848 262.364848|
| 65| 264.056100 264.056100| -2.714762 -2.714762| 0.889689 0.889689| 261.640808 261.640808|
| 66| 265.132219 265.132219| -1.776294 -1.776294| 0.925665 0.925665| 263.487965 263.487965|
| 67| 265.132219 265.132219| -1.776294 -1.776294| 0.925665 0.925665| 263.487965 263.487965|
| 68| 265.848306 265.848306| -1.854503 -1.854503| 0.920587 0.920587| 264.141075 264.141075|
| 69| 608.585865 608.585865| -0.921270 -0.921270| 0.968431 0.968431| 607.693679 607.693679|
| 70| 612.546641 612.546641| -1.078726 -1.078726| 0.956407 0.956407| 611.514940 611.514940|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.589334 eV
UG0W0 LUMO energy: 0.519799 eV
UG0W0 HOMO-LUMO gap : 14.109133 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028224 au
RPA@UG0W0 correlation energy: -0.028315 au
GM@UG0W0 total energy : -1.054063 au
GM@UG0W0 correlation energy: -0.054154 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.368305 | 10.022098 |
| 2 | 0.368394 | 10.024516 |
| 3 | 0.480931 | 13.086809 |
| 4 | 0.481652 | 13.106422 |
| 5 | 0.581235 | 15.816206 |
| 6 | 0.590565 | 16.070088 |
| 7 | 0.605982 | 16.489622 |
| 8 | 0.605982 | 16.489622 |
| 9 | 0.611448 | 16.638341 |
| 10 | 0.611448 | 16.638341 |
| 11 | 0.712811 | 19.396565 |
| 12 | 0.713954 | 19.427685 |
| 13 | 0.881967 | 23.999554 |
| 14 | 0.881967 | 23.999554 |
| 15 | 0.881995 | 24.000294 |
| 16 | 0.881995 | 24.000294 |
| 17 | 0.886147 | 24.113278 |
| 18 | 0.886733 | 24.129222 |
| 19 | 1.246870 | 33.929073 |
| 20 | 1.246895 | 33.929733 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 -0.000000 0.000000 0.000000 0.000000
2 -0.000000 -0.000000 0.368482 0.135779 0.033347
3 0.000000 -0.000000 -0.167303 0.027990 0.008974
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 1.220527 1.489687 0.577239
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.000000 0.000000 0.000000 0.000000 0.000000
9 1.334516 0.046093 0.000000 1.783059 0.726832
10 -0.046093 1.334516 0.000000 1.783059 0.726832
11 -0.000000 -0.000000 -0.414413 0.171738 0.081611
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.015692 -0.002898 0.000000 0.000255 0.000150
14 0.002898 0.015692 0.000000 0.000255 0.000150
15 0.000000 -0.000000 0.000000 0.000000 0.000000
16 0.000000 0.000000 -0.000000 0.000000 0.000000
17 -0.000000 0.000000 -0.000000 0.000000 0.000000
18 0.000000 0.000000 -0.049861 0.002486 0.001470
19 -0.000000 0.000000 0.000000 0.000000 0.000000
20 0.000000 -0.000000 -0.009232 0.000085 0.000071
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.022098 eV f = 0.0000 <S**2> = 0.2644
-------------------------------------------------------------
1A -> 2A = 0.697454
1A -> 3A = 0.105453
1B -> 2B = -0.697454
1B -> 3B = -0.105453
-------------------------------------------------------------
Excitation n. 2: 10.024516 eV f = 0.0333 <S**2> = 0.2754
-------------------------------------------------------------
1A -> 2A = 0.698014
1B -> 2B = 0.698014
-------------------------------------------------------------
Excitation n. 3: 13.086809 eV f = 0.0090 <S**2> = 0.9550
-------------------------------------------------------------
1A -> 3A = 0.695360
1B -> 3B = 0.695360
-------------------------------------------------------------
Excitation n. 4: 13.106422 eV f = 0.0000 <S**2> = 0.9547
-------------------------------------------------------------
1A -> 2A = -0.101959
1A -> 3A = 0.694429
1B -> 2B = 0.101959
1B -> 3B = -0.694429
-------------------------------------------------------------
Excitation n. 5: 15.816206 eV f = 0.5772 <S**2> = 0.9158
-------------------------------------------------------------
1A -> 4A = 0.466282
1A -> 5A = 0.489517
1A -> 10A = -0.189285
1B -> 4B = 0.466282
1B -> 5B = -0.489517
1B -> 10B = -0.189285
-------------------------------------------------------------
Excitation n. 6: 16.070088 eV f = 0.0000 <S**2> = 0.9113
-------------------------------------------------------------
1A -> 4A = -0.480200
1A -> 5A = -0.477907
1A -> 10A = 0.188801
1B -> 4B = 0.480200
1B -> 5B = -0.477907
1B -> 10B = -0.188801
-------------------------------------------------------------
Excitation n. 7: 16.489622 eV f = 0.0000 <S**2> = 1.0007
-------------------------------------------------------------
1A -> 6A = 0.700827
1B -> 6B = -0.165114
1B -> 7B = 0.686390
-------------------------------------------------------------
Excitation n. 8: 16.489622 eV f = 0.0000 <S**2> = 1.0007
-------------------------------------------------------------
1A -> 7A = -0.700827
1B -> 6B = -0.686390
1B -> 7B = -0.165114
-------------------------------------------------------------
Excitation n. 9: 16.638341 eV f = 0.7268 <S**2> = 0.9996
-------------------------------------------------------------
1A -> 6A = 0.691856
1A -> 7A = -0.139529
1B -> 6B = 0.218182
1B -> 7B = -0.671215
-------------------------------------------------------------
Excitation n. 10: 16.638341 eV f = 0.7268 <S**2> = 0.9996
-------------------------------------------------------------
1A -> 6A = -0.139529
1A -> 7A = -0.691856
1B -> 6B = 0.671215
1B -> 7B = 0.218182
-------------------------------------------------------------
Excitation n. 11: 19.396565 eV f = 0.0816 <S**2> = 0.8774
-------------------------------------------------------------
1A -> 4A = 0.528119
1A -> 5A = -0.447359
1A -> 10A = 0.139630
1B -> 4B = 0.528119
1B -> 5B = 0.447359
1B -> 10B = 0.139630
-------------------------------------------------------------
Excitation n. 12: 19.427685 eV f = 0.0000 <S**2> = 0.8804
-------------------------------------------------------------
1A -> 4A = -0.515689
1A -> 5A = 0.459097
1A -> 10A = -0.147572
1B -> 4B = 0.515689
1B -> 5B = 0.459097
1B -> 10B = 0.147572
-------------------------------------------------------------
Excitation n. 13: 23.999554 eV f = 0.0001 <S**2> = 1.0004
-------------------------------------------------------------
1A -> 8A = 0.706129
1B -> 8B = 0.697355
1B -> 9B = -0.111755
-------------------------------------------------------------
Excitation n. 14: 23.999554 eV f = 0.0001 <S**2> = 1.0004
-------------------------------------------------------------
1A -> 9A = -0.706129
1B -> 8B = 0.111755
1B -> 9B = 0.697355
-------------------------------------------------------------
Excitation n. 15: 24.000294 eV f = 0.0000 <S**2> = 0.9993
-------------------------------------------------------------
1A -> 8A = -0.703513
1B -> 8B = 0.703802
-------------------------------------------------------------
Excitation n. 16: 24.000294 eV f = 0.0000 <S**2> = 0.9993
-------------------------------------------------------------
1A -> 9A = 0.703513
1B -> 9B = 0.703802
-------------------------------------------------------------
Excitation n. 17: 24.113278 eV f = 0.0000 <S**2> = 1.0036
-------------------------------------------------------------
1A -> 5A = 0.236225
1A -> 10A = 0.663566
1B -> 5B = 0.236225
1B -> 10B = -0.663566
-------------------------------------------------------------
Excitation n. 18: 24.129222 eV f = 0.0015 <S**2> = 0.9894
-------------------------------------------------------------
1A -> 5A = 0.231402
1A -> 10A = 0.665204
1B -> 5B = -0.231402
1B -> 10B = 0.665204
-------------------------------------------------------------
Excitation n. 19: 33.929073 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 11A = 0.704458
1B -> 11B = -0.704458
-------------------------------------------------------------
Excitation n. 20: 33.929733 eV f = 0.0001 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 11A = -0.704425
1B -> 11B = -0.704425
Thomas-Reiche-Kuhn sum rule = 2.156674
-------------------------------------------------------------------------------
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 = -0.9999093097
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.470 seconds
Total CPU time for QuAcK = 18.632 seconds
Reference in New Issue Copy Permalink