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sfBSE/output/H2/SF-BSE/h2_sf_bse_42.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.527745 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 4.8188016199
------------------
Nuclear repulsion energy = 0.2075204748
------------------
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 = 1.123 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9860310570 | -0.6329108661 | 1.000000 |
| 2 | -0.9962215310 | -0.6315646250 | 0.021724 |
| 3 | -0.9974484717 | -0.6307092463 | 0.008532 |
| 4 | -0.9976119205 | -0.6303623787 | 0.003320 |
| 5 | -0.9976347036 | -0.6302281685 | 0.001288 |
| 6 | -0.9976379528 | -0.6301762492 | 0.000500 |
| 7 | -0.9976384231 | -0.6301560878 | 0.000194 |
| 8 | -0.9976384921 | -0.6301482408 | 0.000076 |
| 9 | -0.9976385023 | -0.6301451839 | 0.000030 |
| 10 | -0.9976385038 | -0.6301439926 | 0.000012 |
| 11 | -0.9976385041 | -0.6301435284 | 0.000005 |
| 12 | -0.9976385041 | -0.6301433476 | 0.000002 |
| 13 | -0.9976385041 | -0.6301432772 | 0.000001 |
| 14 | -0.9976385041 | -0.6301432497 | 0.000000 |
| 15 | -0.9976385041 | -0.6301432391 | 0.000000 |
| 16 | -0.9976385041 | -0.6301432349 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4094468832 au
One-electron a energy: -1.4094468832 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0139648652 au
Kinetic a energy: 1.0139648652 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4234117484 au
Potential a energy: -2.4234117484 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2042879043 au
Two-electron aa energy: 0.2042879043 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8344311392 au
Hartree aa energy: 0.8344311392 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6301432349 au
Exchange a energy: -0.6301432349 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2051589789 au
Nuclear repulsion: 0.2075204748 au
UHF energy: -0.9976385041 au
-------------------------------------------------
UHF HOMO a energy: -12.932219 eV
UHF LUMO a energy: 6.643031 eV
UHF HOMOa-LUMOa gap: 19.575250 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.631154 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 0.000000 0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69437541 0.74035508 -0.04097350 -0.08203973 0.13050007
2 0.00447895 -0.00273834 -0.18375993 -0.18010228 0.03684660
3 0.00425023 -0.00205500 1.88824335 1.91875022 -0.13780615
4 0.01784427 0.01517650 -1.29380745 -1.74835276 0.02432758
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00007656 0.00023970 0.04139913 0.01085913 -0.39806079
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00100037 -0.00243716 -0.15584090 -0.02951668 1.43348503
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00335042 -0.00317999 0.10904327 0.01511437 -0.89894561
14 -0.00052432 0.00048714 -0.01597301 -0.01800813 0.00013199
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00052432 0.00048714 -0.01597301 -0.01800813 0.00013199
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00036678 0.00053765 -0.01947889 -0.01454427 0.00208584
20 0.00023538 0.00092331 -0.20702464 -0.19367281 0.02178811
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00023538 0.00092331 -0.20702464 -0.19367281 0.02178811
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00112160 -0.00003853 -0.18818286 -0.21044114 0.00364159
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00011994 0.00031669 0.02643958 0.00710460 -0.25769112
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 0.00011994 0.00031669 0.02643958 0.00710460 -0.25769112
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00008189 0.00058477 0.06063948 0.01442768 -0.57728683
36 -0.69437575 -0.74035472 -0.04097359 0.08203970 0.13050012
37 0.00447896 0.00273835 -0.18376018 0.18010202 0.03684654
38 0.00425018 0.00205500 1.88824609 -1.91874747 -0.13780560
39 0.01784428 -0.01517654 -1.29380995 1.74835089 0.02432715
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00007657 0.00023974 -0.04139916 0.01085916 0.39806084
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00100031 -0.00243730 0.15584100 -0.02951677 -1.43348518
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00335049 -0.00317987 -0.10904333 0.01511440 0.89894572
49 -0.00052432 -0.00048714 -0.01597304 0.01800811 0.00013199
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00052432 -0.00048714 -0.01597304 0.01800811 0.00013199
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00036678 -0.00053765 -0.01947891 0.01454425 0.00208584
55 0.00023539 -0.00092331 -0.20702491 0.19367251 0.02178805
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00023539 -0.00092331 -0.20702491 0.19367251 0.02178805
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00112160 0.00003853 -0.18818316 0.21044086 0.00364153
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00011993 0.00031671 -0.02643960 0.00710462 0.25769115
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 -0.00011993 0.00031671 -0.02643960 0.00710462 0.25769115
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00008187 0.00058483 -0.06063953 0.01442772 0.57728689
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15398474
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10691641
3 0.00000000 0.00000000 0.00000000 0.00000000 0.77915607
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.72896261
5 -0.50848323 -0.11794933 -0.31487302 0.39507513 0.00000000
6 0.11794933 -0.50848323 -0.39507513 -0.31487302 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.56842308
8 1.83715779 0.42615274 1.13536175 -1.42455263 0.00000000
9 -0.42615274 1.83715779 1.42455263 1.13536175 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 2.05079453
11 -1.01397519 -0.23520479 -0.66877593 0.83912155 0.00000000
12 0.23520479 -1.01397519 -0.83912155 -0.66877593 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.30091655
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192593
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00234476 0.00054390 -0.00161852 0.00203078 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192593
18 -0.00054390 0.00234476 -0.00203078 -0.00161852 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01159571
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09457968
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01147153 -0.00266097 0.00792858 -0.00994809 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09457968
24 0.00266097 -0.01147153 0.00994809 0.00792858 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03427658
26 -0.74058979 -0.17178948 -0.45757317 0.57412280 0.00000000
27 0.07682659 -0.33120182 -0.25675552 -0.20463294 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738433
29 -0.33120182 -0.07682659 -0.20463294 0.25675552 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.33231821 -0.07708555 -0.20387658 0.25580650 0.00000000
32 0.17178948 -0.74058979 -0.57412280 -0.45757317 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738433
34 0.07708555 -0.33231821 -0.25580650 -0.20387658 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.81864739
36 0.00000000 0.00000000 0.00000000 0.00000000 0.15398481
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10691647
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.77915638
39 0.00000000 0.00000000 0.00000000 0.00000000 0.72896267
40 -0.50848341 -0.11794937 0.31487289 -0.39507497 0.00000000
41 0.11794937 -0.50848341 0.39507497 0.31487289 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.56842304
43 1.83715845 0.42615290 -1.13536127 1.42455203 0.00000000
44 -0.42615290 1.83715845 -1.42455203 -1.13536127 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.05079437
46 -1.01397559 -0.23520488 0.66877567 -0.83912123 0.00000000
47 0.23520488 -1.01397559 0.83912123 0.66877567 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.30091646
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00192593
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00234476 -0.00054390 -0.00161852 0.00203078 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00192593
53 0.00054390 -0.00234476 -0.00203078 -0.00161852 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01159572
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09457972
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01147152 0.00266097 0.00792859 -0.00994810 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09457972
59 -0.00266097 0.01147152 0.00994810 0.00792859 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03427660
61 -0.74059006 -0.17178954 0.45757298 -0.57412255 0.00000000
62 0.07682662 -0.33120194 0.25675541 0.20463286 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738430
64 -0.33120194 -0.07682662 0.20463286 -0.25675541 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.33231833 -0.07708558 0.20387649 -0.25580639 0.00000000
67 0.17178954 -0.74059006 0.57412255 0.45757298 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.36738430
69 0.07708558 -0.33231833 0.25580639 0.20387649 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.81864733
11 12 13 14 15
1 2.00162612 -2.06521455 0.00000000 0.00000000 -0.03746407
2 0.89625849 -0.96879938 0.00000000 0.00000000 0.12960661
3 -4.64224212 4.92726736 0.00000000 0.00000000 -0.14629436
4 0.41132097 -0.65389483 0.00000000 0.00000000 0.32645818
5 0.00000000 0.00000000 -1.26251562 0.86329256 0.00000000
6 0.00000000 0.00000000 0.86329256 1.26251562 0.00000000
7 0.09011352 0.10845705 0.00000000 0.00000000 1.57072637
8 0.00000000 0.00000000 4.79115688 -3.27613380 0.00000000
9 0.00000000 0.00000000 -3.27613380 -4.79115688 0.00000000
10 -0.31861252 -0.39038507 0.00000000 0.00000000 -5.94723080
11 0.00000000 0.00000000 -0.87674190 0.59950526 0.00000000
12 0.00000000 0.00000000 0.59950526 0.87674190 0.00000000
13 0.12528438 0.10167180 0.00000000 0.00000000 1.32767288
14 0.03648805 -0.04797677 0.00000000 0.00000000 -0.02686962
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.01669868 -0.01141835 0.00000000
17 0.03648805 -0.04797677 0.00000000 0.00000000 -0.02686962
18 0.00000000 0.00000000 -0.01141835 -0.01669868 0.00000000
19 0.05138209 -0.03204180 0.00000000 0.00000000 0.03645108
20 0.69195105 -0.67435435 0.00000000 0.00000000 0.12119665
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.10879914 0.07439550 0.00000000
23 0.69195105 -0.67435435 0.00000000 0.00000000 0.12119665
24 0.00000000 0.00000000 0.07439550 0.10879914 0.00000000
25 0.60601518 -0.77237494 0.00000000 0.00000000 -0.34114943
26 0.00000000 0.00000000 -1.86683676 1.27651988 0.00000000
27 0.00000000 0.00000000 0.57087705 0.83487478 0.00000000
28 0.06137598 0.07361002 0.00000000 0.00000000 1.03470840
29 0.00000000 0.00000000 -0.83487478 0.57087705 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.83749617 0.57266952 0.00000000
32 0.00000000 0.00000000 1.27651988 1.86683676 0.00000000
33 0.06137598 0.07361002 0.00000000 0.00000000 1.03470840
34 0.00000000 0.00000000 0.57266952 0.83749617 0.00000000
35 0.13129088 0.15801399 0.00000000 0.00000000 2.30756148
36 2.00162664 2.06521403 0.00000000 0.00000000 0.03746400
37 0.89625874 0.96879916 0.00000000 0.00000000 -0.12960663
38 -4.64224335 -4.92726616 0.00000000 0.00000000 0.14629457
39 0.41132111 0.65389473 0.00000000 0.00000000 -0.32645819
40 0.00000000 0.00000000 -1.26251626 0.86329300 0.00000000
41 0.00000000 0.00000000 0.86329300 1.26251626 0.00000000
42 -0.09011347 0.10845709 0.00000000 0.00000000 1.57072699
43 0.00000000 0.00000000 4.79115931 -3.27613546 0.00000000
44 0.00000000 0.00000000 -3.27613546 -4.79115931 0.00000000
45 0.31861234 -0.39038520 0.00000000 0.00000000 -5.94723320
46 0.00000000 0.00000000 -0.87674238 0.59950559 0.00000000
47 0.00000000 0.00000000 0.59950559 0.87674238 0.00000000
48 -0.12528429 0.10167185 0.00000000 0.00000000 1.32767332
49 0.03648806 0.04797676 0.00000000 0.00000000 0.02686961
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.01669867 0.01141835 0.00000000
52 0.03648806 0.04797676 0.00000000 0.00000000 0.02686961
53 0.00000000 0.00000000 0.01141835 0.01669867 0.00000000
54 0.05138210 0.03204178 0.00000000 0.00000000 -0.03645108
55 0.69195121 0.67435417 0.00000000 0.00000000 -0.12119668
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.10879912 -0.07439549 0.00000000
58 0.69195121 0.67435417 0.00000000 0.00000000 -0.12119668
59 0.00000000 0.00000000 -0.07439549 -0.10879912 0.00000000
60 0.60601537 0.77237478 0.00000000 0.00000000 0.34114934
61 0.00000000 0.00000000 -1.86683771 1.27652053 0.00000000
62 0.00000000 0.00000000 0.57087734 0.83487520 0.00000000
63 -0.06137595 0.07361004 0.00000000 0.00000000 1.03470881
64 0.00000000 0.00000000 -0.83487520 0.57087734 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.83749658 0.57266980 0.00000000
67 0.00000000 0.00000000 1.27652053 1.86683771 0.00000000
68 -0.06137595 0.07361004 0.00000000 0.00000000 1.03470881
69 0.00000000 0.00000000 0.57266980 0.83749658 0.00000000
70 -0.13129080 0.15801405 0.00000000 0.00000000 2.30756240
16 17 18 19 20
1 0.00000000 0.00000000 -0.20126866 -0.01001788 0.00000000
2 0.00000000 0.00000000 -0.10955111 0.15328634 0.00000000
3 0.00000000 0.00000000 0.59462725 -0.11153236 0.00000000
4 0.00000000 0.00000000 -0.05806121 0.08586373 0.00000000
5 0.91767073 1.29704098 0.00000000 0.00000000 -0.26083731
6 -1.29704098 0.91767073 0.00000000 0.00000000 0.12939554
7 0.00000000 0.00000000 -1.29627720 -0.73888094 0.00000000
8 -3.48500910 -4.92573150 0.00000000 0.00000000 1.00349500
9 4.92573150 -3.48500910 0.00000000 0.00000000 -0.49781138
10 0.00000000 0.00000000 4.96300970 2.82264203 0.00000000
11 0.68749368 0.97170744 0.00000000 0.00000000 -0.21894217
12 -0.97170744 0.68749368 0.00000000 0.00000000 0.10861230
13 0.00000000 0.00000000 -0.88180141 -0.57144217 0.00000000
14 0.00000000 0.00000000 -0.02691133 0.04277156 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.01374314 0.01942463 0.00000000 0.00000000 -0.09290727
17 0.00000000 0.00000000 -0.02691133 0.04277156 0.00000000
18 -0.01942463 0.01374314 0.00000000 0.00000000 0.04608921
19 0.00000000 0.00000000 0.03849673 -0.10449703 0.00000000
20 0.00000000 0.00000000 0.06626620 -0.37812138 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.09291447 -0.13132583 0.00000000 0.00000000 0.67152726
23 0.00000000 0.00000000 0.06626620 -0.37812138 0.00000000
24 0.13132583 -0.09291447 0.00000000 0.00000000 -0.33312963
25 0.00000000 0.00000000 -0.39786347 0.65300300 0.00000000
26 1.35575214 1.91622771 0.00000000 0.00000000 -0.38232255
27 -0.85696308 0.60631079 0.00000000 0.00000000 0.08481927
28 0.00000000 0.00000000 -0.85323073 -0.48962461 0.00000000
29 0.60631079 0.85696308 0.00000000 0.00000000 -0.17097984
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.60446680 0.85435679 0.00000000 0.00000000 -0.16993056
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27 -1.32243885 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 1.59811406 1.66767211 0.09422338 0.05785055
29 -0.96056596 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.96465748 0.00000000 0.00000000 0.00000000 0.00000000
32 -2.95706316 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 1.59811406 1.66767211 0.09422338 0.05785055
34 -1.32807176 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 3.54269647 3.75977718 0.17284926 0.08639778
36 0.00000000 -3.55705456 -2.28795723 -54.40440239 -54.46630905
37 0.00000000 0.75777779 0.47347262 26.39661065 26.30162205
38 0.00000000 2.35948473 1.61459691 31.98744130 32.33851053
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42 0.00000000 -1.02886330 1.10938344 -0.10511811 0.05382001
43 -3.85254136 0.00000000 0.00000000 0.00000000 0.00000000
44 -5.30390476 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 6.41016483 -6.82722619 0.38301586 -0.19524261
46 0.29761773 0.00000000 0.00000000 0.00000000 0.00000000
47 0.40973891 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47321258 0.63452248 -0.01483100 -0.01008657
49 0.00000000 0.15416080 0.07687424 -3.53221261 -3.50627423
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.01152715 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.15416080 0.07687424 -3.53221261 -3.50627423
53 0.01586976 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.18658948 0.15436183 -3.49426222 -3.55415620
55 0.00000000 -0.22734968 -0.13737374 -3.25313670 -3.36658187
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01037440 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.22734968 -0.13737374 -3.25313670 -3.36658187
59 -0.01428274 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.27274261 -0.21997748 -3.33325993 -3.27319242
61 2.14788455 0.00000000 0.00000000 0.00000000 0.00000000
62 1.32243501 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.59811980 1.66766636 -0.09422334 0.05785061
64 0.96056317 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.96465470 0.00000000 0.00000000 0.00000000 0.00000000
67 2.95705458 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.59811980 1.66766636 -0.09422334 0.05785061
69 1.32806794 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.54270940 3.75976443 -0.17284921 0.08639790
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49314763 -0.55236725 -0.02681064 0.03610994 0.09949495
2 -0.01067065 -0.02137177 -0.27817635 -0.26509537 -0.03007995
3 0.50140445 0.62235950 2.22041505 2.19469975 0.32390924
4 -0.50916100 -0.80778871 -1.20471802 -1.61539402 -0.16802070
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00362844 -0.00039189 0.10208965 -0.00090190 -0.42594536
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.01573886 0.00492636 -0.37653513 0.00951478 1.55047350
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.01110640 -0.00538662 0.24390328 -0.02567209 -0.90405728
14 -0.00551076 -0.00708332 -0.01724615 -0.01903571 -0.00326307
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00551076 -0.00708332 -0.01724615 -0.01903571 -0.00326307
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00619412 -0.00603656 -0.02168675 -0.01516814 -0.00233865
20 -0.05121090 -0.06097784 -0.25141976 -0.22687948 -0.03247054
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.05121090 -0.06097784 -0.25141976 -0.22687948 -0.03247054
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.04817170 -0.06535010 -0.22643204 -0.24629698 -0.04462830
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00244505 -0.00037234 0.06564128 -0.00011429 -0.27680345
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 0.00244505 -0.00037234 0.06564128 -0.00011429 -0.27680345
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00559584 -0.00109577 0.14871286 -0.00195730 -0.61949377
36 -0.49314795 0.55236699 -0.02681056 -0.03611005 0.09949487
37 -0.01067066 0.02137176 -0.27817685 0.26509482 -0.03007993
38 0.50140475 -0.62235911 2.22041931 -2.19469538 0.32390907
39 -0.50916139 0.80778837 -1.20472121 1.61539171 -0.16802063
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.01110644 -0.00538655 -0.24390320 -0.02567268 0.90405746
49 -0.00551077 0.00708332 -0.01724619 0.01903568 -0.00326307
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00551077 0.00708332 -0.01724619 0.01903568 -0.00326307
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00619413 0.00603656 -0.02168678 0.01516810 -0.00233865
55 -0.05121093 0.06097780 -0.25142020 0.22687898 -0.03247053
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.05121093 0.06097780 -0.25142020 0.22687898 -0.03247053
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.04817173 0.06535006 -0.22643252 0.24629654 -0.04462826
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00244506 -0.00037232 -0.06564128 -0.00011444 0.27680350
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00244506 -0.00037232 -0.06564128 -0.00011444 0.27680350
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00559586 -0.00109573 -0.14871287 -0.00195765 0.61949390
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.15199218
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09944780
3 0.00000000 0.00000000 0.00000000 0.00000000 0.70418302
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.67304946
5 -0.48071643 0.29929004 0.04744199 0.55031278 0.00000000
6 0.29929004 0.48071643 0.55031278 -0.04744199 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.62448118
8 1.75167155 -1.09057610 -0.17273737 -2.00370122 0.00000000
9 -1.09057610 -1.75167155 -2.00370122 0.17273737 0.00000000
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11 -0.91329185 0.56860789 0.09563929 1.10938685 0.00000000
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00097632
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16 0.00214904 -0.00133798 0.00023488 0.00272455 0.00000000
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18 -0.00133798 -0.00214904 0.00272455 -0.00023488 0.00000000
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08770090
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24 0.00644026 0.01034427 -0.01303195 0.00112347 0.00000000
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26 -0.70174357 0.43689969 0.06911936 0.80176362 0.00000000
27 0.19538748 0.31382926 0.35855959 -0.03091112 0.00000000
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29 -0.31382926 0.19538748 0.03091112 0.35855959 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.31481644 0.19600209 0.03080384 0.35731527 0.00000000
32 0.43689969 0.70174357 0.80176362 -0.06911936 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.40471474
34 0.19600209 0.31481644 0.35731527 -0.03080384 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.90193192
36 0.00000000 0.00000000 0.00000000 0.00000000 0.15199230
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09944783
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.70418310
39 0.00000000 0.00000000 0.00000000 0.00000000 0.67304942
40 -0.48071659 0.29929014 -0.04744198 -0.55031257 0.00000000
41 0.29929014 0.48071659 -0.55031257 0.04744198 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.62448111
43 1.75167212 -1.09057645 0.17273730 2.00370046 0.00000000
44 -1.09057645 -1.75167212 2.00370046 -0.17273730 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.27528812
46 -0.91329218 0.56860809 -0.09563926 -1.10938647 0.00000000
47 0.56860809 0.91329218 -1.10938647 0.09563926 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.35792360
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00097632
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00214904 0.00133798 0.00023488 0.00272456 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00097632
53 0.00133798 0.00214904 0.00272456 -0.00023488 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01156524
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08770093
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01034426 -0.00644025 -0.00112348 -0.01303198 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08770093
59 -0.00644025 -0.01034426 -0.01303198 0.00112348 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.02435873
61 -0.70174380 0.43689984 -0.06911933 -0.80176331 0.00000000
62 0.19538755 0.31382937 -0.35855945 0.03091110 0.00000000
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64 -0.31382937 0.19538755 -0.03091110 -0.35855945 0.00000000
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66 -0.31481655 0.19600216 -0.03080383 -0.35731514 0.00000000
67 0.43689984 0.70174380 -0.80176331 0.06911933 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.40471469
69 0.19600216 0.31481655 -0.35731514 0.03080383 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.90193181
11 12 13 14 15
1 2.06598952 2.13193733 0.00000000 0.00000000 -0.01217941
2 0.87422889 0.95394819 0.00000000 0.00000000 0.14159602
3 -4.54864087 -4.88782666 0.00000000 0.00000000 -0.20056049
4 0.31376557 0.55775863 0.00000000 0.00000000 0.31676568
5 0.00000000 0.00000000 -1.45975823 0.51377170 0.00000000
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7 0.09659996 -0.12344820 0.00000000 0.00000000 1.57787948
8 0.00000000 0.00000000 5.51013424 -1.93932870 0.00000000
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12 0.00000000 0.00000000 0.34314011 0.97494976 0.00000000
13 0.12409652 -0.11435227 0.00000000 0.00000000 1.28415327
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16 0.00000000 0.00000000 0.02079879 -0.00732027 0.00000000
17 0.03781739 0.05035728 0.00000000 0.00000000 -0.02669086
18 0.00000000 0.00000000 -0.00732027 -0.02079879 0.00000000
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20 0.71051641 0.69832301 0.00000000 0.00000000 0.13497432
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26 0.00000000 0.00000000 -2.15635628 0.75894405 0.00000000
27 0.00000000 0.00000000 0.33941010 0.96435185 0.00000000
28 0.06575959 -0.08354352 0.00000000 0.00000000 1.03852036
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.96732377 0.34045609 0.00000000
32 0.00000000 0.00000000 0.75894405 2.15635628 0.00000000
33 0.06575959 -0.08354352 0.00000000 0.00000000 1.03852036
34 0.00000000 0.00000000 0.34045609 0.96732377 0.00000000
35 0.14123523 -0.18020177 0.00000000 0.00000000 2.31649590
36 2.06599041 -2.13193645 0.00000000 0.00000000 0.01217939
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38 -4.54864294 4.88782473 0.00000000 0.00000000 0.20056069
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42 -0.09659991 -0.12344822 0.00000000 0.00000000 1.57788010
43 0.00000000 0.00000000 5.51013773 -1.93932992 0.00000000
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48 -0.12409645 -0.11435230 0.00000000 0.00000000 1.28415367
49 0.03781741 -0.05035727 0.00000000 0.00000000 0.02669084
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.03781741 -0.05035727 0.00000000 0.00000000 0.02669084
53 0.00000000 0.00000000 0.00732027 0.02079879 0.00000000
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55 0.71051670 -0.69832269 0.00000000 0.00000000 -0.13497428
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.71051670 -0.69832269 0.00000000 0.00000000 -0.13497428
59 0.00000000 0.00000000 -0.04716943 -0.13402056 0.00000000
60 0.62273756 -0.80163275 0.00000000 0.00000000 0.33204218
61 0.00000000 0.00000000 -2.15635764 0.75894453 0.00000000
62 0.00000000 0.00000000 0.33941031 0.96435245 0.00000000
63 -0.06575956 -0.08354354 0.00000000 0.00000000 1.03852077
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.96732437 0.34045630 0.00000000
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68 -0.06575956 -0.08354354 0.00000000 0.00000000 1.03852077
69 0.00000000 0.00000000 0.34045630 0.96732437 0.00000000
70 -0.14123516 -0.18020179 0.00000000 0.00000000 2.31649682
16 17 18 19 20
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2 0.00000000 0.00000000 -0.11487117 0.15513801 0.00000000
3 0.00000000 0.00000000 0.59292516 -0.12678301 0.00000000
4 0.00000000 0.00000000 -0.06068503 0.08386811 0.00000000
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6 -0.94534822 -1.29756294 0.00000000 0.00000000 -0.06499871
7 0.00000000 0.00000000 -1.27310030 -0.83349124 0.00000000
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9 3.57173895 4.90248567 0.00000000 0.00000000 0.24838449
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68 0.00000000 0.00000000 0.83678808 0.55124076 0.00000000
69 0.62215670 0.85395779 0.00000000 0.00000000 -0.04235430
70 0.00000000 0.00000000 1.87859983 1.22921936 0.00000000
21 22 23 24 25
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 2.93500110 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.55222586 1.64132749 -0.09424603 0.05781462
69 1.31813503 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.43921134 3.69856968 -0.17288998 0.08631276
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52562078
2 -0.47525028
3 0.24412690
4 0.25861548
5 0.40197069
6 0.44007306
7 0.44007306
8 0.51898263
9 0.51898263
10 0.70723952
11 1.07606233
12 1.17239759
13 1.78999869
14 1.78999869
15 1.83649813
16 1.85162883
17 1.85162883
18 1.88352454
19 2.03009395
20 2.04789829
21 2.04789829
22 2.06587777
23 2.06587777
24 2.07117186
25 2.07117186
26 2.11777156
27 2.11777156
28 2.42945691
29 3.07548394
30 3.09154727
31 4.41685115
32 4.41685115
33 4.45823519
34 4.45823519
35 4.52764287
36 4.54068630
37 6.05592055
38 6.05592055
39 6.05605639
40 6.05605639
41 6.05619275
42 6.05619275
43 6.05619730
44 6.05619730
45 6.05628043
46 6.05628043
47 6.05802048
48 6.05802048
49 6.06262671
50 6.08461945
51 8.07371689
52 8.10390712
53 8.10390712
54 8.12097449
55 8.12097449
56 8.12430580
57 8.12430580
58 8.14773359
59 8.14773359
60 8.30830031
61 9.64245455
62 9.65617654
63 9.69641024
64 9.69641024
65 9.71442390
66 9.71442390
67 9.75614148
68 9.76868348
69 22.53934246
70 22.60786840
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02319447
2 0.08534516
3 0.35018150
4 0.36435193
5 0.48533650
6 0.50584008
7 0.50584008
8 0.58692319
9 0.58692319
10 0.77245846
11 1.17752179
12 1.26425820
13 1.86077725
14 1.86077725
15 1.90021688
16 1.91862376
17 1.91862376
18 1.95072610
19 2.08025173
20 2.09387195
21 2.09387195
22 2.11097536
23 2.11097536
24 2.11620038
25 2.11620038
26 2.16334392
27 2.16334392
28 2.47573947
29 3.15193726
30 3.16542715
31 4.46581280
32 4.46581280
33 4.50639409
34 4.50639409
35 4.57509713
36 4.58737640
37 6.08787457
38 6.08787457
39 6.08799268
40 6.08799268
41 6.08814221
42 6.08814221
43 6.08814627
44 6.08814627
45 6.08828308
46 6.08828308
47 6.08992056
48 6.08992056
49 6.09466585
50 6.11638628
51 8.11872435
52 8.14864087
53 8.14864087
54 8.16553576
55 8.16553576
56 8.16883215
57 8.16883215
58 8.19207482
59 8.19207482
60 8.35164768
61 9.70220719
62 9.71730994
63 9.73994175
64 9.73994175
65 9.75773460
66 9.75773460
67 9.80171753
68 9.81252293
69 22.55156462
70 22.62012724
Total CPU time for UHF = 1.353 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.072 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 | 0.737530 | 20.069225 |
| 2 | 0.746901 | 20.324207 |
| 3 | 0.804037 | 21.878954 |
| 4 | 0.809923 | 22.039117 |
| 5 | 0.907133 | 24.684335 |
| 6 | 0.936780 | 25.491094 |
| 7 | 0.936780 | 25.491094 |
| 8 | 0.967081 | 26.315614 |
| 9 | 0.977889 | 26.609721 |
| 10 | 0.977889 | 26.609721 |
| 11 | 1.053507 | 28.667380 |
| 12 | 1.053507 | 28.667380 |
| 13 | 1.079730 | 29.380948 |
| 14 | 1.079730 | 29.380948 |
| 15 | 1.221652 | 33.242835 |
| 16 | 1.262387 | 34.351300 |
| 17 | 1.585253 | 43.136936 |
| 18 | 1.619470 | 44.068021 |
| 19 | 1.708103 | 46.479844 |
| 20 | 1.743010 | 47.429705 |
-------------------------------------------------------------
*** 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| -14.302870 0.631154| 0.070228 -0.794281| 0.963019 0.981624| -14.235239 -0.148532|
| 2| -12.932219 2.322360| 0.008751 -0.819078| 0.964339 0.980786| -12.923780 1.519020|
| 3| 6.643031 9.528924| -0.160803 -0.888870| 0.993947 0.972763| 6.483202 8.664263|
| 4| 7.037286 9.914521| -0.135807 -1.009758| 0.994885 0.968857| 6.902173 8.936210|
| 5| 10.938180 13.206679| -0.359526 -0.742329| 0.987915 0.973312| 10.582999 12.484161|
| 6| 11.974998 13.764610| -0.293364 -0.567504| 0.990384 0.979507| 11.684455 13.208736|
| 7| 11.974998 13.764610| -0.293364 -0.567504| 0.990384 0.979507| 11.684455 13.208736|
| 8| 14.122237 15.970994| -0.331775 -0.636359| 0.989207 0.974924| 13.794042 15.350592|
| 9| 14.122237 15.970994| -0.331775 -0.636359| 0.989207 0.974924| 13.794042 15.350592|
| 10| 19.244968 21.019665| -0.447818 -0.836316| 0.983794 0.929859| 18.804407 20.242009|
| 11| 29.281147 32.042000| 0.593300 3.647774| 0.188891 0.046923| 29.393217 32.213165|
| 12| 31.902563 34.402218| -0.616199 -0.418553| 0.744038 0.302375| 31.444088 34.275658|
| 13| 48.708345 50.634328| -0.569266 -0.809869| 0.496078 0.645565| 48.425945 50.111505|
| 14| 48.708345 50.634328| -0.569266 -0.809869| 0.496078 0.645565| 48.425945 50.111505|
| 15| 49.973660 51.707535| -0.828591 -1.024504| 0.844654 0.788718| 49.273787 50.899491|
| 16| 50.385387 52.208412| -0.868023 -1.050137| 0.926662 0.909662| 49.581022 51.253143|
| 17| 50.385387 52.208412| -0.868023 -1.050137| 0.926662 0.909662| 49.581022 51.253143|
| 18| 51.253313 53.081961| -0.595568 -0.862804| 0.475928 0.715193| 50.969866 52.464890|
| 19| 55.241670 56.606533| -0.372367 -0.010830| 0.611675 0.263319| 55.013902 56.603681|
| 20| 55.726151 56.977158| -0.530976 -0.601490| 0.862610 0.908985| 55.268125 56.430412|
| 21| 55.726151 56.977158| -0.530976 -0.601490| 0.862610 0.908985| 55.268125 56.430412|
| 22| 56.215398 57.442565| -0.572218 -0.672448| 0.954429 0.949554| 55.669257 56.804040|
| 23| 56.215398 57.442565| -0.572218 -0.672448| 0.954429 0.949554| 55.669257 56.804040|
| 24| 56.359457 57.584746| -0.569006 -0.668878| 0.953421 0.948425| 55.816955 56.950365|
| 25| 56.359457 57.584746| -0.569006 -0.668878| 0.953421 0.948425| 55.816955 56.950365|
| 26| 57.627499 58.867586| -0.634707 -0.735074| 0.913852 0.919614| 57.047471 58.191602|
| 27| 57.627499 58.867586| -0.634707 -0.735074| 0.913852 0.919614| 57.047471 58.191602|
| 28| 66.108890 67.368302| -0.516759 -2.922682| 0.389192 0.122251| 65.907771 67.011003|
| 29| 83.688181 85.768581| -1.260399 -1.314724| 0.328832 0.143398| 83.273722 85.580052|
| 30| 84.125286 86.135660| 0.127886 -0.185607| 0.534913 0.459942| 84.193694 86.050292|
| 31| 120.188642 121.520956| -0.501283 -0.656904| 0.632668 0.800022| 119.871496 120.995418|
| 32| 120.188642 121.520956| -0.501283 -0.656904| 0.632668 0.800022| 119.871496 120.995418|
| 33| 121.314759 122.625229| -0.652569 -0.622084| 0.732769 0.575334| 120.836577 122.267323|
| 34| 121.314759 122.625229| -0.652569 -0.622084| 0.732769 0.575334| 120.836577 122.267323|
| 35| 123.203438 124.494734| -0.582559 -0.611271| 0.850125 0.820102| 122.708190 123.993429|
| 36| 123.558368 124.828870| -0.551792 -0.597559| 0.891880 0.888048| 123.066236 124.298209|
| 37| 164.789992 165.659505| -0.772414 -0.811125| 0.959566 0.957383| 164.048809 164.882947|
| 38| 164.789992 165.659505| -0.772414 -0.811125| 0.959566 0.957383| 164.048809 164.882947|
| 39| 164.793688 165.662719| -0.772828 -0.811499| 0.959554 0.957377| 164.052118 164.885808|
| 40| 164.793688 165.662719| -0.772828 -0.811499| 0.959554 0.957377| 164.052118 164.885808|
| 41| 164.797399 165.666788| -0.773315 -0.812333| 0.960012 0.957848| 164.055007 164.888697|
| 42| 164.797399 165.666788| -0.773315 -0.812333| 0.960012 0.957848| 164.055007 164.888697|
| 43| 164.797523 165.666898| -0.773299 -0.812314| 0.960011 0.957847| 164.055148 164.888826|
| 44| 164.797523 165.666898| -0.773299 -0.812314| 0.960011 0.957847| 164.055148 164.888826|
| 45| 164.799784 165.670621| -0.758383 -0.808393| 0.902268 0.889859| 164.115519 164.951265|
| 46| 164.799784 165.670621| -0.758383 -0.808393| 0.902268 0.889859| 164.115519 164.951265|
| 47| 164.847134 165.715179| -0.759849 -0.796638| 0.956728 0.954562| 164.120164 164.954739|
| 48| 164.847134 165.715179| -0.759849 -0.796638| 0.956728 0.954562| 164.120164 164.954739|
| 49| 164.972476 165.844305| -0.750693 -0.767889| 0.910514 0.927344| 164.288960 165.132208|
| 50| 165.570929 166.435348| -0.792944 -0.807157| 0.878862 0.914667| 164.874040 165.697068|
| 51| 219.697027 220.921742| -1.880079 -1.961074| 0.887222 0.882508| 218.028979 219.191078|
| 52| 220.518545 221.735812| -2.087526 -2.174520| 0.867342 0.844586| 218.707946 219.899242|
| 53| 220.518545 221.735812| -2.087526 -2.174520| 0.867342 0.844586| 218.707946 219.899242|
| 54| 220.982972 222.195546| -2.212180 -2.307952| 0.867778 0.860926| 219.063292 220.208569|
| 55| 220.982972 222.195546| -2.212180 -2.307952| 0.867778 0.860926| 219.063292 220.208569|
| 56| 221.073621 222.285245| -2.224410 -2.320771| 0.866278 0.859309| 219.146663 220.290986|
| 57| 221.073621 222.285245| -2.224410 -2.320771| 0.866278 0.859309| 219.146663 220.290986|
| 58| 221.711124 222.917710| -2.233940 -2.327430| 0.853783 0.839694| 219.803824 220.963382|
| 59| 221.711124 222.917710| -2.233940 -2.327430| 0.853783 0.839694| 219.803824 220.963382|
| 60| 226.080367 227.259909| -3.206437 -3.458618| 0.588262 0.510620| 224.194142 225.493868|
| 61| 262.384553 264.010505| -2.062661 -2.434244| 0.303727 0.652580| 261.758067 262.421967|
| 62| 262.757947 264.421472| -3.059213 -2.559623| 0.288039 0.548614| 261.876774 263.017227|
| 63| 263.852762 265.037315| -1.688682 -1.756896| 0.906703 0.904028| 262.321630 263.449032|
| 64| 263.852762 265.037315| -1.688682 -1.756896| 0.906703 0.904028| 262.321630 263.449032|
| 65| 264.342939 265.521483| -1.716979 -1.754703| 0.864860 0.832974| 262.857992 264.059861|
| 66| 264.342939 265.521483| -1.716979 -1.754703| 0.864860 0.832974| 262.857992 264.059861|
| 67| 265.478132 266.718319| -1.791390 -1.953543| 0.729805 0.845635| 264.170767 265.066335|
| 68| 265.819417 267.012349| -1.791496 -1.893569| 0.897800 0.901493| 264.211012 265.305311|
| 69| 613.326748 613.659330| -0.979095 -0.983015| 0.966159 0.965900| 612.380787 612.709836|
| 70| 615.191434 615.525014| -1.049090 -1.053616| 0.961240 0.960924| 614.183007 614.512570|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.148532 eV
UG0W0 HOMO-LUMO gap : -0.148532 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.026160 au
RPA@UG0W0 correlation energy: -0.028521 au
GM@UG0W0 total energy : -1.052257 au
GM@UG0W0 correlation energy: -0.054619 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.017483 | 0.475725 |
| 2 | 0.024410 | 0.664229 |
| 3 | 0.320376 | 8.717867 |
| 4 | 0.329247 | 8.959277 |
| 5 | 0.454550 | 12.368945 |
| 6 | 0.455591 | 12.397271 |
| 7 | 0.584101 | 15.894193 |
| 8 | 0.584101 | 15.894193 |
| 9 | 0.589145 | 16.031440 |
| 10 | 0.597821 | 16.267535 |
| 11 | 0.597821 | 16.267535 |
| 12 | 0.622506 | 16.939253 |
| 13 | 0.642813 | 17.491826 |
| 14 | 0.646077 | 17.580646 |
| 15 | 0.828245 | 22.537684 |
| 16 | 0.828245 | 22.537684 |
| 17 | 0.844429 | 22.978076 |
| 18 | 0.844429 | 22.978076 |
| 19 | 0.934569 | 25.430907 |
| 20 | 0.975653 | 26.548877 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.475725 eV f = 0.0000 <S**2> = 0.0049
-------------------------------------------------------------
1A -> 2B = -0.522524
1A -> 4B = 0.259250
2A -> 1B = 0.756440
2A -> 3B = -0.274328
-------------------------------------------------------------
Excitation n. 2: 0.664229 eV f = 0.0000 <S**2> = 1.9965
-------------------------------------------------------------
1A -> 1B = -0.659877
1A -> 3B = 0.255294
2A -> 2B = 0.632562
2A -> 4B = -0.295824
-------------------------------------------------------------
Excitation n. 3: 8.717867 eV f = 0.0000 <S**2> = 0.1908
-------------------------------------------------------------
1A -> 1B = -0.704257
1A -> 5B = -0.158755
2A -> 2B = -0.684231
-------------------------------------------------------------
Excitation n. 4: 8.959277 eV f = 0.0000 <S**2> = 0.2171
-------------------------------------------------------------
1A -> 2B = -0.727692
1A -> 4B = 0.187714
2A -> 1B = -0.625253
2A -> 5B = -0.178139
-------------------------------------------------------------
Excitation n. 5: 12.368945 eV f = 0.0000 <S**2> = 1.0019
-------------------------------------------------------------
1A -> 1B = -0.246510
1A -> 3B = -0.577206
2A -> 2B = 0.315875
2A -> 4B = 0.696098
-------------------------------------------------------------
Excitation n. 6: 12.397271 eV f = 0.0000 <S**2> = 0.9742
-------------------------------------------------------------
1A -> 2B = 0.378337
1A -> 4B = 0.504172
2A -> 1B = -0.185667
2A -> 3B = -0.737322
-------------------------------------------------------------
Excitation n. 7: 15.894193 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.177246
1A -> 9B = 0.477677
2A -> 6B = 0.851916
-------------------------------------------------------------
Excitation n. 8: 15.894193 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.477677
1A -> 9B = 0.177246
2A -> 7B = -0.851916
-------------------------------------------------------------
Excitation n. 9: 16.031440 eV f = 0.0000 <S**2> = 0.9424
-------------------------------------------------------------
1A -> 2B = -0.203123
1A -> 10B = -0.265889
2A -> 5B = 0.938372
-------------------------------------------------------------
Excitation n. 10: 16.267535 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.742374
1A -> 7B = 0.103864
2A -> 8B = 0.214344
2A -> 9B = -0.621992
-------------------------------------------------------------
Excitation n. 11: 16.267535 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.103864
1A -> 7B = -0.742374
2A -> 8B = 0.621992
2A -> 9B = 0.214344
-------------------------------------------------------------
Excitation n. 12: 16.939253 eV f = 0.0000 <S**2> = 0.9749
-------------------------------------------------------------
1A -> 3B = -0.114981
1A -> 5B = 0.912067
2A -> 2B = -0.175332
2A -> 4B = -0.101130
2A -> 10B = -0.322237
-------------------------------------------------------------
Excitation n. 13: 17.491826 eV f = 0.0000 <S**2> = 0.8526
-------------------------------------------------------------
1A -> 3B = 0.759905
1A -> 5B = 0.140604
2A -> 4B = 0.625236
-------------------------------------------------------------
Excitation n. 14: 17.580646 eV f = 0.0000 <S**2> = 0.8793
-------------------------------------------------------------
1A -> 2B = 0.111368
1A -> 4B = 0.788854
2A -> 3B = 0.600253
-------------------------------------------------------------
Excitation n. 15: 22.537684 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.596637
1A -> 7B = -0.283027
2A -> 9B = -0.750243
-------------------------------------------------------------
Excitation n. 16: 22.537684 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.283027
1A -> 7B = -0.596637
2A -> 8B = -0.750243
-------------------------------------------------------------
Excitation n. 17: 22.978076 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.856849
2A -> 6B = 0.256504
2A -> 7B = 0.443473
-------------------------------------------------------------
Excitation n. 18: 22.978076 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.856849
2A -> 6B = -0.443473
2A -> 7B = 0.256504
-------------------------------------------------------------
Excitation n. 19: 25.430907 eV f = 0.0000 <S**2> = 0.9959
-------------------------------------------------------------
1A -> 5B = -0.333663
2A -> 10B = -0.932498
-------------------------------------------------------------
Excitation n. 20: 26.548877 eV f = 0.0000 <S**2> = 0.9962
-------------------------------------------------------------
1A -> 10B = 0.951921
2A -> 5B = 0.266381
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 = -0.9976385041
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.519 seconds
Total CPU time for QuAcK = 18.069 seconds
Reference in New Issue Copy Permalink