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sfBSE/output/H2/CIS/h2_cis_quack_11.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000116 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.718641 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 1.8897261255
------------------
Nuclear repulsion energy = 0.5291772107
------------------
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 = 1.147 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0513816971 | -0.6833555104 | 1.000000 |
| 2 | -1.0989638762 | -0.6024116988 | 0.021860 |
| 3 | -1.1011792120 | -0.5858349764 | 0.008723 |
| 4 | -1.1015796615 | -0.5818994746 | 0.006444 |
| 5 | -1.1018166212 | -0.5806521025 | 0.005321 |
| 6 | -1.1019873494 | -0.5800794315 | 0.004538 |
| 7 | -1.1021127829 | -0.5797335567 | 0.003898 |
| 8 | -1.1022052945 | -0.5794956302 | 0.003351 |
| 9 | -1.1022736601 | -0.5793237316 | 0.002882 |
| 10 | -1.1023242523 | -0.5791973745 | 0.002480 |
| 11 | -1.1023617301 | -0.5791039209 | 0.002135 |
| 12 | -1.1023895140 | -0.5790346426 | 0.001839 |
| 13 | -1.1024101230 | -0.5789832364 | 0.001584 |
| 14 | -1.1024254164 | -0.5789450741 | 0.001365 |
| 15 | -1.1024367687 | -0.5789167365 | 0.001176 |
| 16 | -1.1024451974 | -0.5788956909 | 0.001013 |
| 17 | -1.1024514566 | -0.5788800593 | 0.000873 |
| 18 | -1.1024561053 | -0.5788684480 | 0.000752 |
| 19 | -1.1024595581 | -0.5788598225 | 0.000649 |
| 20 | -1.1024621229 | -0.5788534149 | 0.000559 |
| 21 | -1.1024640282 | -0.5788486546 | 0.000482 |
| 22 | -1.1024654437 | -0.5788451181 | 0.000415 |
| 23 | -1.1024664952 | -0.5788424907 | 0.000358 |
| 24 | -1.1024672764 | -0.5788405387 | 0.000308 |
| 25 | -1.1024678568 | -0.5788390885 | 0.000266 |
| 26 | -1.1024682879 | -0.5788380111 | 0.000229 |
| 27 | -1.1024686083 | -0.5788372106 | 0.000198 |
| 28 | -1.1024688463 | -0.5788366158 | 0.000170 |
| 29 | -1.1024690231 | -0.5788361740 | 0.000147 |
| 30 | -1.1024691545 | -0.5788358457 | 0.000127 |
| 31 | -1.1024692521 | -0.5788356018 | 0.000109 |
| 32 | -1.1024693246 | -0.5788354206 | 0.000094 |
| 33 | -1.1024693785 | -0.5788352859 | 0.000081 |
| 34 | -1.1024694185 | -0.5788351859 | 0.000070 |
| 35 | -1.1024694483 | -0.5788351116 | 0.000060 |
| 36 | -1.1024694704 | -0.5788350564 | 0.000052 |
| 37 | -1.1024694868 | -0.5788350154 | 0.000045 |
| 38 | -1.1024694990 | -0.5788349849 | 0.000039 |
| 39 | -1.1024695080 | -0.5788349622 | 0.000033 |
| 40 | -1.1024695148 | -0.5788349454 | 0.000029 |
| 41 | -1.1024695198 | -0.5788349329 | 0.000025 |
| 42 | -1.1024695235 | -0.5788349236 | 0.000021 |
| 43 | -1.1024695262 | -0.5788349167 | 0.000018 |
| 44 | -1.1024695283 | -0.5788349116 | 0.000016 |
| 45 | -1.1024695298 | -0.5788349078 | 0.000014 |
| 46 | -1.1024695310 | -0.5788349050 | 0.000012 |
| 47 | -1.1024695318 | -0.5788349029 | 0.000010 |
| 48 | -1.1024695324 | -0.5788349013 | 0.000009 |
| 49 | -1.1024695329 | -0.5788349001 | 0.000008 |
| 50 | -1.1024695332 | -0.5788348993 | 0.000006 |
| 51 | -1.1024695335 | -0.5788348986 | 0.000006 |
| 52 | -1.1024695337 | -0.5788348982 | 0.000005 |
| 53 | -1.1024695338 | -0.5788348978 | 0.000004 |
| 54 | -1.1024695339 | -0.5788348975 | 0.000004 |
| 55 | -1.1024695340 | -0.5788348973 | 0.000003 |
| 56 | -1.1024695341 | -0.5788348972 | 0.000003 |
| 57 | -1.1024695341 | -0.5788348971 | 0.000002 |
| 58 | -1.1024695341 | -0.5788348970 | 0.000002 |
| 59 | -1.1024695342 | -0.5788348970 | 0.000002 |
| 60 | -1.1024695342 | -0.5788348969 | 0.000001 |
| 61 | -1.1024695342 | -0.5788348969 | 0.000001 |
| 62 | -1.1024695342 | -0.5788348969 | 0.000001 |
| 63 | -1.1024695342 | -0.5788348968 | 0.000001 |
| 64 | -1.1024695342 | -0.5788348968 | 0.000001 |
| 65 | -1.1024695342 | -0.5788348968 | 0.000001 |
| 66 | -1.1024695342 | -0.5788348968 | 0.000001 |
| 67 | -1.1024695342 | -0.5788348968 | 0.000001 |
| 68 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 69 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 70 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 71 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 72 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 73 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 74 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 75 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 76 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 77 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 78 | -1.1024695342 | -0.5788348968 | 0.000000 |
| 79 | -1.1024695342 | -0.5788348968 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2104816417 au
One-electron a energy: -1.1052408208 au
One-electron b energy: -1.1052408208 au
Kinetic energy: 0.9200216688 au
Kinetic a energy: 0.4600108344 au
Kinetic b energy: 0.4600108344 au
Potential energy: -3.1305033104 au
Potential a energy: -1.5652516552 au
Potential b energy: -1.5652516552 au
-------------------------------------------------
Two-electron energy: 0.5788348968 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5788348968 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.1576697936 au
Hartree aa energy: 0.2894174484 au
Hartree ab energy: 0.5788348968 au
Hartree bb energy: 0.2894174484 au
Exchange energy: -0.5788348968 au
Exchange a energy: -0.2894174484 au
Exchange b energy: -0.2894174484 au
-------------------------------------------------
Electronic energy: -1.6316467449 au
Nuclear repulsion: 0.5291772107 au
UHF energy: -1.1024695342 au
-------------------------------------------------
UHF HOMO a energy: -14.324235 eV
UHF LUMO a energy: 2.985014 eV
UHF HOMOa-LUMOa gap: 17.309249 eV
-------------------------------------------------
UHF HOMO b energy: -14.324235 eV
UHF LUMO b energy: 2.985014 eV
UHF HOMOb-LUMOb gap : 17.309249 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
-0.000000 -0.000000 0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.72580115 -0.47780890 0.09048279 0.20810922 0.00000000
2 0.03032917 -0.10137014 0.19579599 -0.41720170 0.00000000
3 0.08803548 0.56070854 -1.68179207 1.89210496 0.00000000
4 0.08114955 -1.82615300 1.12198081 -2.72346423 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108073
6 0.00000000 0.00000000 0.00000000 0.00000000 0.04562480
7 -0.00515641 -0.02013855 -0.00653538 -0.10099895 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.68744132
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343096
10 -0.00243979 0.06300090 0.00141568 0.24792644 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530287
12 0.00000000 0.00000000 0.00000000 0.00000000 0.08283723
13 -0.02347439 -0.08899103 -0.00686400 -0.58084238 0.00000000
14 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00414119
17 -0.00112622 -0.00503301 0.01537626 -0.01217936 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00040108
19 -0.00220970 -0.00970778 0.01647672 -0.02848647 0.00000000
20 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00430856
23 0.00040694 -0.06752804 0.20279398 -0.21798714 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041729
25 -0.00419215 -0.12066531 0.17879730 -0.40614302 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418635
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02963433
28 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597744
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872678
32 0.00000000 0.00000000 0.00000000 0.00000000 0.06626437
33 -0.00139867 -0.01434397 -0.00254568 -0.06098390 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02990060
35 -0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000
36 -0.72579961 0.47780982 0.09048283 -0.20810937 0.00000000
37 0.03032927 0.10137018 0.19579567 0.41720218 0.00000000
38 0.08803581 -0.56071007 -1.68179004 -1.89210737 0.00000000
39 0.08114979 1.82615408 1.12197646 2.72346537 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47108052
41 0.00000000 0.00000000 0.00000000 0.00000000 0.04562478
42 0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.68744061
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.16343089
45 0.00243978 0.06300111 -0.00141591 0.24792603 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.85530218
47 0.00000000 0.00000000 0.00000000 0.00000000 0.08283717
48 0.02347440 -0.08899126 0.00686441 -0.58084200 0.00000000
49 -0.00112622 0.00503302 0.01537625 0.01217938 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00414119
52 -0.00112622 0.00503302 0.01537625 0.01217938 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040108
54 -0.00220970 0.00970779 0.01647669 0.02848649 0.00000000
55 0.00040694 0.06752819 0.20279376 0.21798748 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00430858
58 0.00040694 0.06752819 0.20279376 0.21798748 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00041729
60 -0.00419215 0.12066546 0.17879691 0.40614330 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.68418606
62 0.00000000 0.00000000 0.00000000 0.00000000 0.02963431
63 0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30597731
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30872664
67 0.00000000 0.00000000 0.00000000 0.00000000 0.06626434
68 0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.02990059
70 0.00382196 -0.05005856 0.00564538 -0.19720791 0.00000000
6 7 8 9 10
1 0.00000000 0.20065848 0.00000000 0.00000000 -0.26714354
2 0.00000000 0.08686534 0.00000000 0.00000000 -0.31301019
3 0.00000000 -1.15536393 0.00000000 0.00000000 -7.82286543
4 0.00000000 0.41433408 0.00000000 0.00000000 -0.99033359
5 0.04562480 0.00000000 -0.64774953 0.09414587 0.00000000
6 0.47108073 0.00000000 -0.09414587 -0.64774953 0.00000000
7 0.00000000 0.64722537 0.00000000 0.00000000 -0.34869167
8 -0.16343096 0.00000000 2.38339895 -0.34641040 0.00000000
9 -1.68744132 0.00000000 0.34641040 2.38339895 0.00000000
10 0.00000000 -2.33843878 0.00000000 0.00000000 0.94954802
11 0.08283723 0.00000000 -1.69950727 0.24701152 0.00000000
12 0.85530287 0.00000000 -0.24701152 -1.69950727 0.00000000
13 0.00000000 1.38578115 0.00000000 0.00000000 -5.61068399
14 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00040108 0.00000000 0.00784905 -0.00114080 0.00000000
17 0.00000000 0.00861419 0.00000000 0.00000000 -0.00957621
18 0.00414119 0.00000000 0.00114080 0.00784905 0.00000000
19 0.00000000 -0.01360096 0.00000000 0.00000000 -0.01506471
20 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00041729 0.00000000 -0.04422180 0.00642733 0.00000000
23 0.00000000 0.04237169 0.00000000 0.00000000 0.15599598
24 -0.00430856 0.00000000 -0.00642733 -0.04422180 0.00000000
25 0.00000000 0.10296592 0.00000000 0.00000000 -0.87396061
26 0.06626437 0.00000000 -0.93613866 0.13606122 0.00000000
27 0.30597744 0.00000000 -0.06084843 -0.41865394 0.00000000
28 0.00000000 0.42456533 0.00000000 0.00000000 -0.21088722
29 0.02963433 0.00000000 -0.41865394 0.06084843 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.02990060 0.00000000 -0.42985314 0.06247615 0.00000000
32 0.68418635 0.00000000 -0.13606122 -0.93613866 0.00000000
33 0.00000000 0.42456533 0.00000000 0.00000000 -0.21088722
34 0.30872678 0.00000000 -0.06247615 -0.42985314 0.00000000
35 0.00000000 0.93824538 0.00000000 0.00000000 -0.68761437
36 0.00000000 0.20065829 0.00000000 0.00000000 0.26714170
37 0.00000000 0.08686542 0.00000000 0.00000000 0.31300919
38 0.00000000 -1.15536545 0.00000000 0.00000000 7.82286980
39 0.00000000 0.41433435 0.00000000 0.00000000 0.99033325
40 0.04562478 0.00000000 0.64774986 -0.09414592 0.00000000
41 0.47108052 0.00000000 0.09414592 0.64774986 0.00000000
42 0.00000000 -0.64722536 0.00000000 0.00000000 -0.34869203
43 -0.16343089 0.00000000 -2.38340017 0.34641057 0.00000000
44 -1.68744061 0.00000000 -0.34641057 -2.38340017 0.00000000
45 0.00000000 2.33843878 0.00000000 0.00000000 0.94954937
46 0.08283717 0.00000000 1.69950775 -0.24701159 0.00000000
47 0.85530218 0.00000000 0.24701159 1.69950775 0.00000000
48 0.00000000 -1.38578053 0.00000000 0.00000000 -5.61068464
49 0.00000000 0.00861419 0.00000000 0.00000000 0.00957617
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00040108 0.00000000 0.00784905 -0.00114080 0.00000000
52 0.00000000 0.00861419 0.00000000 0.00000000 0.00957617
53 -0.00414119 0.00000000 0.00114080 0.00784905 0.00000000
54 0.00000000 -0.01360096 0.00000000 0.00000000 0.01506465
55 0.00000000 0.04237176 0.00000000 0.00000000 -0.15599673
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00041729 0.00000000 -0.04422182 0.00642733 0.00000000
58 0.00000000 0.04237176 0.00000000 0.00000000 -0.15599673
59 0.00430858 0.00000000 -0.00642733 -0.04422182 0.00000000
60 0.00000000 0.10296595 0.00000000 0.00000000 0.87396002
61 0.06626434 0.00000000 0.93613914 -0.13606129 0.00000000
62 0.30597731 0.00000000 0.06084846 0.41865415 0.00000000
63 0.00000000 -0.42456532 0.00000000 0.00000000 -0.21088746
64 0.02963431 0.00000000 0.41865415 -0.06084846 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.02990059 0.00000000 0.42985336 -0.06247618 0.00000000
67 0.68418606 0.00000000 0.13606129 0.93613914 0.00000000
68 0.00000000 -0.42456532 0.00000000 0.00000000 -0.21088746
69 0.30872664 0.00000000 0.06247618 0.42985336 0.00000000
70 0.00000000 -0.93824536 0.00000000 0.00000000 -0.68761490
11 12 13 14 15
1 1.91668654 1.92127837 0.00000000 0.00000000 -0.43616167
2 0.93141795 1.44519710 0.00000000 0.00000000 -0.27080795
3 -4.31267906 -8.48372117 0.00000000 0.00000000 1.31910077
4 0.27862995 1.18735938 0.00000000 0.00000000 -0.18843062
5 0.00000000 0.00000000 -0.37405190 1.39204283 0.00000000
6 0.00000000 0.00000000 1.39204283 0.37405190 0.00000000
7 -0.24519634 0.08931574 0.00000000 0.00000000 -1.51459118
8 0.00000000 0.00000000 1.41075722 -5.25016572 0.00000000
9 0.00000000 0.00000000 -5.25016572 -1.41075722 0.00000000
10 0.90930553 -0.21909882 0.00000000 0.00000000 5.79257727
11 0.00000000 0.00000000 -0.25519542 0.94971568 0.00000000
12 0.00000000 0.00000000 0.94971568 0.25519542 0.00000000
13 -0.38062645 -1.60285090 0.00000000 0.00000000 -1.40042742
14 0.03833703 0.02482917 0.00000000 0.00000000 -0.02029796
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00399387 0.01486329 0.00000000
17 0.03833703 0.02482917 0.00000000 0.00000000 -0.02029796
18 0.00000000 0.00000000 0.01486329 0.00399387 0.00000000
19 0.05534868 0.06792515 0.00000000 0.00000000 0.04694954
20 0.72642571 0.82123918 0.00000000 0.00000000 -0.09323912
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.01833167 -0.06822172 0.00000000
23 0.72642571 0.82123918 0.00000000 0.00000000 -0.09323912
24 0.00000000 0.00000000 -0.06822172 -0.01833167 0.00000000
25 0.63016846 0.86191187 0.00000000 0.00000000 -0.36875210
26 0.00000000 0.00000000 -0.55312933 2.05848363 0.00000000
27 0.00000000 0.00000000 0.92058187 0.24736696 0.00000000
28 -0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037
29 0.00000000 0.00000000 -0.24736696 0.92058187 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.24968136 0.92919498 0.00000000
32 0.00000000 0.00000000 2.05848363 0.55312933 0.00000000
33 -0.16278149 0.06106765 0.00000000 0.00000000 -1.01072037
34 0.00000000 0.00000000 0.92919498 0.24968136 0.00000000
35 -0.36044228 0.20986406 0.00000000 0.00000000 -2.25019192
36 1.91668481 -1.92128059 0.00000000 0.00000000 -0.43616201
37 0.93141668 -1.44519807 0.00000000 0.00000000 -0.27080795
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58 -0.63395274 0.00000000 0.00000000 0.69805587 0.00000000
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60 -0.91416257 0.00000000 0.00000000 6.76483843 0.00000000
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66 67 68 69 70
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31 1.42096376 0.00000000 0.00000000 0.00000000 0.00000000
32 0.95187508 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.31447469 -1.42565985 0.07833803 0.89222004
34 1.11908529 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.17028354 -0.67026970 0.06028421 2.94101328
36 0.00000000 2.01213010 -0.87764220 54.47972150 60.55452077
37 0.00000000 -1.19162135 -2.30590799 -26.60230692 -28.96319461
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43 2.22233975 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 2.34223762 10.02901548 0.35438461 -4.30512741
46 -0.31950968 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.25163103 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.48997940 1.83908272 -0.05369494 1.95834438
49 0.00000000 0.00646950 -0.28850979 3.51905206 3.84722244
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.50237090 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00646950 -0.28850979 3.51905206 3.84722244
53 0.39564407 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.37505762 -2.01788347 3.61217082 3.11091620
55 0.00000000 0.03583016 -0.57646258 3.21022085 3.87280045
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.40905054 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.03583016 -0.57646258 3.21022085 3.87280045
59 0.32214927 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.06748658 -4.47620375 3.22188317 3.02907926
61 -1.20864810 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.42569157 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.31447480 -1.42565984 -0.07833804 0.89222004
64 -0.54052386 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.42096388 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.95187530 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.31447480 -1.42565984 -0.07833804 0.89222004
69 -1.11908538 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.17028379 -0.67026969 -0.06028424 2.94101328
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.72579961 -0.47780982 -0.09048283 0.20810937 0.00000000
2 0.03032927 -0.10137018 -0.19579567 -0.41720218 0.00000000
3 0.08803581 0.56071007 1.68179004 1.89210737 0.00000000
4 0.08114979 -1.82615408 -1.12197646 -2.72346537 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.46180936
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.10358855
7 -0.00515642 -0.02013862 0.00653547 -0.10099881 0.00000000
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13 -0.02347440 -0.08899126 0.00686441 -0.58084200 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00405969
17 -0.00112622 -0.00503302 -0.01537625 -0.01217938 0.00000000
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19 -0.00220970 -0.00970779 -0.01647669 -0.02848649 0.00000000
20 0.00040694 -0.06752819 -0.20279376 -0.21798748 0.00000000
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28 -0.00139867 -0.01434401 0.00254573 -0.06098382 0.00000000
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52 -0.00112622 0.00503301 -0.01537626 0.01217936 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00422377
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70 0.00382195 -0.05005847 -0.00564520 -0.19720810 0.00000000
6 7 8 9 10
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8 0.37106083 0.00000000 2.31694836 0.65753093 0.00000000
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34 -0.30265071 0.00000000 -0.11858767 0.41786857 0.00000000
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37 0.00000000 0.08686534 0.00000000 0.00000000 0.31301019
38 0.00000000 -1.15536393 0.00000000 0.00000000 7.82286543
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43 0.37106099 0.00000000 -2.31694718 -0.65753059 0.00000000
44 1.65423144 0.00000000 -0.65753059 2.31694718 0.00000000
45 0.00000000 2.33843878 0.00000000 0.00000000 0.94954802
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47 -0.83846998 0.00000000 0.46885899 -1.65212315 0.00000000
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49 0.00000000 0.00861419 0.00000000 0.00000000 0.00957621
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00091063 0.00000000 0.00763021 0.00216539 0.00000000
52 0.00000000 0.00861419 0.00000000 0.00000000 0.00957621
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69 -0.30265085 0.00000000 0.11858761 -0.41786836 0.00000000
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11 12 13 14 15
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2 0.93141668 1.44519807 0.00000000 0.00000000 0.27080795
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69 0.00000000 0.00000000 -0.88556883 -0.37618071 0.00000000
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16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 -0.40715725 1.47020150 0.00000000 -1.04544386
67 0.00000000 3.31866151 0.91906932 0.00000000 1.25544949
68 -0.78519792 0.00000000 0.00000000 5.84617070 0.00000000
69 0.00000000 1.47020150 0.40715725 0.00000000 1.47598680
70 -1.20327050 0.00000000 0.00000000 11.13210272 0.00000000
66 67 68 69 70
1 0.00000000 2.01213010 0.87764220 54.47972150 -60.55452077
2 0.00000000 -1.19162135 2.30590799 -26.60230692 28.96319461
3 0.00000000 -1.50575805 0.72387709 -31.68583755 38.81642511
4 0.00000000 -0.48635133 0.15405685 -15.47425203 16.81444712
5 -0.26698111 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.18910316 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.44602922 -1.96695942 0.22173495 1.44288124
8 2.30839394 0.00000000 0.00000000 0.00000000 0.00000000
9 1.63503919 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -2.34223762 10.02901548 -0.35438461 -4.30512741
11 -0.33188184 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.23507245 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.48997940 1.83908272 0.05369494 1.95834438
14 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00646950 0.28850979 3.51905206 -3.84722244
18 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.37505762 2.01788347 3.61217082 -3.11091620
20 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.03583016 0.57646258 3.21022085 -3.87280045
24 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 1.06748658 4.47620375 3.22188317 -3.02907926
26 -1.25544978 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.39767893 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004
29 -0.56145421 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.47598693 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.88923713 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.31447480 -1.42565984 0.07833804 0.89222004
34 -1.04544395 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.17028379 -0.67026969 0.06028424 2.94101328
36 0.00000000 2.01212993 -0.87764233 54.47972197 60.55452033
37 0.00000000 -1.19162127 -2.30590797 -26.60230715 -28.96319440
38 0.00000000 -1.50575796 -0.72387701 -31.68583785 -38.81642486
39 0.00000000 -0.48635130 -0.15405681 -15.47425216 -16.81444700
40 0.26698105 0.00000000 0.00000000 0.00000000 0.00000000
41 0.18910311 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.44602930 -1.96695942 -0.22173493 1.44288124
43 -2.30839343 0.00000000 0.00000000 0.00000000 0.00000000
44 -1.63503883 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.34223712 10.02901550 0.35438457 -4.30512742
46 0.33188181 0.00000000 0.00000000 0.00000000 0.00000000
47 0.23507243 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.48997936 1.83908273 -0.05369492 1.95834438
49 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.52182387 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00646950 -0.28850978 3.51905209 3.84722241
53 -0.36960870 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.37505762 -2.01788346 3.61217085 3.11091617
55 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.42488993 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.03583016 -0.57646259 3.21022088 3.87280043
59 -0.30095023 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.06748659 -4.47620376 3.22188320 3.02907923
61 1.25544949 0.00000000 0.00000000 0.00000000 0.00000000
62 0.39767884 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004
64 0.56145408 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.47598680 0.00000000 0.00000000 0.00000000 0.00000000
67 0.88923692 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.31447469 -1.42565985 -0.07833803 0.89222004
69 1.04544386 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.17028354 -0.67026970 -0.06028421 2.94101328
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52640592
2 0.10969723
3 0.22434131
4 0.41049268
5 0.44498024
6 0.44498024
7 0.69782971
8 0.72550907
9 0.72550907
10 1.03265373
11 1.10171758
12 1.27440363
13 1.71012403
14 1.71012403
15 1.91022643
16 1.91908988
17 1.91908988
18 2.10910084
19 2.10910084
20 2.28901890
21 2.28901890
22 2.43532773
23 2.43532773
24 2.47107445
25 2.95325404
26 3.14126089
27 3.14126089
28 3.21668887
29 3.31812302
30 4.30282966
31 4.37486363
32 4.37486363
33 4.62123826
34 4.67464214
35 4.67464214
36 5.71491598
37 5.71491598
38 5.82365547
39 5.82365547
40 6.12086926
41 6.39799249
42 6.39799249
43 6.51958011
44 6.51958011
45 7.48809895
46 7.48809895
47 7.69727536
48 8.00228207
49 8.00228207
50 8.09126540
51 8.09126540
52 8.32468366
53 8.32468366
54 8.42594868
55 8.42594868
56 8.86462689
57 8.87666116
58 9.48960132
59 9.58750347
60 9.58750347
61 9.69165776
62 9.76120788
63 9.76120788
64 10.23231609
65 10.28844198
66 10.28844198
67 10.87590379
68 13.24827600
69 22.55757544
70 26.29416205
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.52640592
2 0.10969723
3 0.22434131
4 0.41049268
5 0.44498024
6 0.44498024
7 0.69782971
8 0.72550907
9 0.72550907
10 1.03265373
11 1.10171758
12 1.27440363
13 1.71012403
14 1.71012403
15 1.91022643
16 1.91908988
17 1.91908988
18 2.10910084
19 2.10910084
20 2.28901890
21 2.28901890
22 2.43532773
23 2.43532773
24 2.47107445
25 2.95325404
26 3.14126089
27 3.14126089
28 3.21668887
29 3.31812302
30 4.30282966
31 4.37486363
32 4.37486363
33 4.62123826
34 4.67464214
35 4.67464214
36 5.71491598
37 5.71491598
38 5.82365547
39 5.82365547
40 6.12086926
41 6.39799249
42 6.39799249
43 6.51958011
44 6.51958011
45 7.48809895
46 7.48809895
47 7.69727536
48 8.00228207
49 8.00228207
50 8.09126540
51 8.09126540
52 8.32468366
53 8.32468366
54 8.42594868
55 8.42594868
56 8.86462689
57 8.87666116
58 9.48960132
59 9.58750347
60 9.58750347
61 9.69165776
62 9.76120788
63 9.76120788
64 10.23231609
65 10.28844198
66 10.28844198
67 10.87590379
68 13.24827600
69 22.55757544
70 26.29416205
Total CPU time for UHF = 6.348 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.175 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.232972 | 6.339498 |
| 2 | 0.410239 | 11.163173 |
| 3 | 0.441295 | 12.008256 |
| 4 | 0.528800 | 14.389378 |
| 5 | 0.544117 | 14.806189 |
| 6 | 0.544117 | 14.806189 |
| 7 | 0.588479 | 16.013337 |
| 8 | 0.668753 | 18.197686 |
| 9 | 0.668753 | 18.197686 |
| 10 | 0.698902 | 19.018103 |
| 11 | 0.847296 | 23.056097 |
| 12 | 0.882147 | 24.004456 |
| 13 | 0.882147 | 24.004456 |
| 14 | 0.908154 | 24.712132 |
| 15 | 0.924953 | 25.169265 |
| 16 | 0.924953 | 25.169265 |
| 17 | 1.196819 | 32.567096 |
| 18 | 1.207979 | 32.870793 |
| 19 | 1.244931 | 33.876287 |
| 20 | 1.297730 | 35.313020 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.551570 2.407368 0.658398
3 0.000000 -0.000000 0.000003 0.000000 0.000000
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 -0.000000 0.000000 0.000000 0.000000 0.000000
8 1.298174 0.076898 -0.000000 1.691170 0.753983
9 0.076898 -1.298174 -0.000000 1.691170 0.753983
10 -0.000000 0.000000 -0.646419 0.417857 0.194694
11 0.000000 0.000000 -0.000001 0.000000 0.000000
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 -0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 0.000000 -0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
19 0.000000 0.000000 0.009937 0.000099 0.000082
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.339498 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.635188
1A -> 4A = -0.302890
1B -> 2B = -0.635188
1B -> 4B = 0.302890
-------------------------------------------------------------
Excitation n. 2: 11.163173 eV f = 0.6584 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.706282
1B -> 2B = -0.706282
-------------------------------------------------------------
Excitation n. 3: 12.008256 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.698757
1B -> 3B = -0.698757
-------------------------------------------------------------
Excitation n. 4: 14.389378 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706869
1B -> 3B = 0.706869
-------------------------------------------------------------
Excitation n. 5: 14.806189 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 6A = -0.701548
1B -> 6B = -0.704064
-------------------------------------------------------------
Excitation n. 6: 14.806189 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.701548
1B -> 5B = 0.704064
-------------------------------------------------------------
Excitation n. 7: 16.013337 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.310281
1A -> 4A = -0.626452
1B -> 2B = 0.310281
1B -> 4B = 0.626452
-------------------------------------------------------------
Excitation n. 8: 18.197686 eV f = 0.7540 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.698468
1A -> 6A = -0.109651
1B -> 5B = -0.679522
1B -> 6B = 0.195270
-------------------------------------------------------------
Excitation n. 9: 18.197686 eV f = 0.7540 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.109651
1A -> 6A = 0.698468
1B -> 5B = -0.195270
1B -> 6B = -0.679522
-------------------------------------------------------------
Excitation n. 10: 19.018103 eV f = 0.1947 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.706051
1B -> 4B = -0.706051
-------------------------------------------------------------
Excitation n. 11: 23.056097 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.701530
1B -> 7B = -0.701530
-------------------------------------------------------------
Excitation n. 12: 24.004456 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.705670
1B -> 8B = -0.698564
1B -> 9B = -0.100157
-------------------------------------------------------------
Excitation n. 13: 24.004456 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = 0.705670
1B -> 8B = -0.100157
1B -> 9B = 0.698564
-------------------------------------------------------------
Excitation n. 14: 24.712132 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.704997
1B -> 7B = -0.704997
-------------------------------------------------------------
Excitation n. 15: 25.169265 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.705848
1B -> 8B = 0.695083
1B -> 9B = 0.127682
-------------------------------------------------------------
Excitation n. 16: 25.169265 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 9A = -0.705848
1B -> 8B = -0.127682
1B -> 9B = 0.695083
-------------------------------------------------------------
Excitation n. 17: 32.567096 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.699502
1B -> 11B = -0.699502
-------------------------------------------------------------
Excitation n. 18: 32.870793 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.693494
1B -> 10B = -0.693494
-------------------------------------------------------------
Excitation n. 19: 33.876287 eV f = 0.0001 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.706026
1B -> 10B = 0.706026
-------------------------------------------------------------
Excitation n. 20: 35.313020 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.705008
1B -> 11B = -0.705008
Thomas-Reiche-Kuhn sum rule = 2.361139
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 22.677 seconds
Reference in New Issue Copy Permalink