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sfBSE/output/H2/CIS/h2_cis_quack_19.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.725767 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 2.6456165756
------------------
Nuclear repulsion energy = 0.3779837219
------------------
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 = 1.140 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9872927484 | -0.5768649731 | 1.000000 |
| 2 | -1.0235571903 | -0.5180842432 | 0.016768 |
| 3 | -1.0256289760 | -0.5067557651 | 0.008432 |
| 4 | -1.0261527502 | -0.5059854095 | 0.007739 |
| 5 | -1.0266449924 | -0.5078502851 | 0.007943 |
| 6 | -1.0271803087 | -0.5106101175 | 0.008319 |
| 7 | -1.0277520636 | -0.5138532888 | 0.008545 |
| 8 | -1.0283442178 | -0.5174475032 | 0.008623 |
| 9 | -1.0289368455 | -0.5213063575 | 0.008544 |
| 10 | -1.0295086459 | -0.5253383166 | 0.008306 |
| 11 | -1.0300397596 | -0.5294406043 | 0.007919 |
| 12 | -1.0305144301 | -0.5335058847 | 0.007406 |
| 13 | -1.0309228166 | -0.5374323751 | 0.006796 |
| 14 | -1.0312615385 | -0.5411332606 | 0.006126 |
| 15 | -1.0315329737 | -0.5445431422 | 0.005432 |
| 16 | -1.0317437162 | -0.5476206355 | 0.004744 |
| 17 | -1.0319027421 | -0.5503474135 | 0.004089 |
| 18 | -1.0320197579 | -0.5527247246 | 0.003483 |
| 19 | -1.0321039942 | -0.5547686457 | 0.002938 |
| 20 | -1.0321635028 | -0.5565051590 | 0.002456 |
| 21 | -1.0322048762 | -0.5579657786 | 0.002039 |
| 22 | -1.0322332577 | -0.5591840844 | 0.001683 |
| 23 | -1.0322525102 | -0.5601932347 | 0.001382 |
| 24 | -1.0322654498 | -0.5610243581 | 0.001130 |
| 25 | -1.0322740804 | -0.5617056484 | 0.000921 |
| 26 | -1.0322798012 | -0.5622619745 | 0.000749 |
| 27 | -1.0322835738 | -0.5627148376 | 0.000607 |
| 28 | -1.0322860514 | -0.5630825429 | 0.000491 |
| 29 | -1.0322876731 | -0.5633804889 | 0.000397 |
| 30 | -1.0322887317 | -0.5636215077 | 0.000321 |
| 31 | -1.0322894211 | -0.5638162134 | 0.000259 |
| 32 | -1.0322898694 | -0.5639733344 | 0.000208 |
| 33 | -1.0322901604 | -0.5641000146 | 0.000168 |
| 34 | -1.0322903491 | -0.5642020794 | 0.000135 |
| 35 | -1.0322904713 | -0.5642842651 | 0.000109 |
| 36 | -1.0322905505 | -0.5643504133 | 0.000087 |
| 37 | -1.0322906017 | -0.5644036338 | 0.000070 |
| 38 | -1.0322906348 | -0.5644464405 | 0.000057 |
| 39 | -1.0322906562 | -0.5644808628 | 0.000045 |
| 40 | -1.0322906700 | -0.5645085377 | 0.000037 |
| 41 | -1.0322906789 | -0.5645307844 | 0.000029 |
| 42 | -1.0322906847 | -0.5645486653 | 0.000024 |
| 43 | -1.0322906884 | -0.5645630357 | 0.000019 |
| 44 | -1.0322906908 | -0.5645745840 | 0.000015 |
| 45 | -1.0322906924 | -0.5645838638 | 0.000012 |
| 46 | -1.0322906934 | -0.5645913203 | 0.000010 |
| 47 | -1.0322906940 | -0.5645973114 | 0.000008 |
| 48 | -1.0322906945 | -0.5646021251 | 0.000006 |
| 49 | -1.0322906947 | -0.5646059926 | 0.000005 |
| 50 | -1.0322906949 | -0.5646090998 | 0.000004 |
| 51 | -1.0322906950 | -0.5646115962 | 0.000003 |
| 52 | -1.0322906951 | -0.5646136017 | 0.000003 |
| 53 | -1.0322906951 | -0.5646152130 | 0.000002 |
| 54 | -1.0322906952 | -0.5646165074 | 0.000002 |
| 55 | -1.0322906952 | -0.5646175473 | 0.000001 |
| 56 | -1.0322906952 | -0.5646183828 | 0.000001 |
| 57 | -1.0322906952 | -0.5646190539 | 0.000001 |
| 58 | -1.0322906952 | -0.5646195931 | 0.000001 |
| 59 | -1.0322906952 | -0.5646200263 | 0.000001 |
| 60 | -1.0322906952 | -0.5646203743 | 0.000000 |
| 61 | -1.0322906952 | -0.5646206538 | 0.000000 |
| 62 | -1.0322906952 | -0.5646208784 | 0.000000 |
| 63 | -1.0322906952 | -0.5646210588 | 0.000000 |
| 64 | -1.0322906952 | -0.5646212038 | 0.000000 |
| 65 | -1.0322906952 | -0.5646213202 | 0.000000 |
| 66 | -1.0322906952 | -0.5646214137 | 0.000000 |
| 67 | -1.0322906952 | -0.5646214889 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8386813320 au
One-electron a energy: -0.9193406660 au
One-electron b energy: -0.9193406660 au
Kinetic energy: 0.8795474728 au
Kinetic a energy: 0.4397737364 au
Kinetic b energy: 0.4397737364 au
Potential energy: -2.7182288048 au
Potential a energy: -1.3591144024 au
Potential b energy: -1.3591144024 au
-------------------------------------------------
Two-electron energy: 0.4284069149 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.4284069149 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.9930284038 au
Hartree aa energy: 0.2823107444 au
Hartree ab energy: 0.4284069149 au
Hartree bb energy: 0.2823107444 au
Exchange energy: -0.5646214889 au
Exchange a energy: -0.2823107444 au
Exchange b energy: -0.2823107444 au
-------------------------------------------------
Electronic energy: -1.4102744171 au
Nuclear repulsion: 0.3779837219 au
UHF energy: -1.0322906952 au
-------------------------------------------------
UHF HOMO a energy: -13.358987 eV
UHF LUMO a energy: 1.924619 eV
UHF HOMOa-LUMOa gap: 15.283606 eV
-------------------------------------------------
UHF HOMO b energy: -13.358987 eV
UHF LUMO b energy: 1.924619 eV
UHF HOMOb-LUMOb gap : 15.283606 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.647167
<S**2> (exact) : 0.000000
<S**2> : 0.428289
-------------------------------------------------
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 0.33482871 0.70523809 0.09713838 -0.14465488 0.00000000
2 -0.02314591 0.03049890 0.13937650 0.32169871 0.00000000
3 -0.06320966 -0.69581705 -1.19054602 -2.55610962 0.00000000
4 -0.04356164 1.22531690 0.34861710 2.47467551 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40352413
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.16113958
7 0.00460504 0.03003454 -0.08284037 0.09603349 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.46207208
9 0.00000000 0.00000000 0.00000000 0.00000000 0.58385030
10 -0.00372588 -0.11882011 0.30239914 -0.35156509 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.73950892
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.29530863
13 0.02092782 0.03671013 -0.12352406 0.18095983 0.00000000
14 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00264310
17 0.00081049 0.00731918 0.01226942 0.01935507 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105547
19 0.00152124 0.00734494 0.00966353 0.01891779 0.00000000
20 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01337029
23 0.00044316 0.07173762 0.13580754 0.27057843 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00533917
25 0.00463173 0.06742543 0.13920615 0.25737389 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58807092
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.10502131
28 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26299331
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26620832
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.23483479
33 0.00169658 0.02083490 -0.04991451 0.06418450 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.10630516
35 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000
36 0.90579225 -0.37432358 0.09541241 0.15792806 0.00000000
37 -0.01299102 -0.02306865 0.23451874 -0.13806983 0.00000000
38 -0.02042099 0.21708090 -2.25733458 1.33267357 0.00000000
39 -0.00205142 -0.83332489 1.87438291 -1.84981750 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.47938685
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.19143390
42 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.72704979
44 0.00000000 0.00000000 0.00000000 0.00000000 0.68966404
45 0.00560301 -0.08656681 -0.06530219 -0.58159180 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.94622433
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37785645
48 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000
49 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00239057
52 0.00082867 -0.00199310 0.02068039 -0.00849557 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00095463
54 0.00109389 -0.00198014 0.01866646 -0.01025048 0.00000000
55 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01192399
58 0.00032983 -0.02576234 0.24333165 -0.12840003 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00476161
60 0.00336323 -0.01878200 0.23828407 -0.11739253 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69676817
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.12443313
63 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.31160420
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.31480995
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.27824094
68 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.12571329
70 -0.00403516 0.03026091 0.03223407 0.23485771 0.00000000
6 7 8 9 10
1 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873
2 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760
3 0.00000000 1.21529396 0.00000000 0.00000000 -1.56811605
4 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515
5 -0.16113958 0.00000000 0.66594896 -0.08929569 0.00000000
6 0.40352413 0.00000000 0.08929569 0.66594896 0.00000000
7 0.00000000 -0.54053390 0.00000000 0.00000000 -0.79760227
8 0.58385030 0.00000000 -2.43160366 0.32604861 0.00000000
9 -1.46207208 0.00000000 -0.32604861 -2.43160366 0.00000000
10 0.00000000 1.96283059 0.00000000 0.00000000 2.97463279
11 -0.29530863 0.00000000 1.45952086 -0.19570407 0.00000000
12 0.73950892 0.00000000 0.19570407 1.45952086 0.00000000
13 0.00000000 -1.01288918 0.00000000 0.00000000 -2.89984835
14 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00105547 0.00000000 -0.00133264 0.00017869 0.00000000
17 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
18 0.00264310 0.00000000 -0.00017869 -0.00133264 0.00000000
19 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603
20 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00533917 0.00000000 0.00637062 -0.00085422 0.00000000
23 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
24 -0.01337029 0.00000000 0.00085422 0.00637062 0.00000000
25 0.00000000 -0.09735525 0.00000000 0.00000000 -0.05413213
26 -0.23483479 0.00000000 0.96607025 -0.12953832 0.00000000
27 0.26299331 0.00000000 0.05793130 0.43203975 0.00000000
28 0.00000000 -0.34488592 0.00000000 0.00000000 -0.50947948
29 -0.10502131 0.00000000 0.43203975 -0.05793130 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.10630516 0.00000000 0.43254804 -0.05799945 0.00000000
32 0.58807092 0.00000000 0.12953832 0.96607025 0.00000000
33 0.00000000 -0.34488592 0.00000000 0.00000000 -0.50947948
34 0.26620832 0.00000000 0.05799945 0.43254804 0.00000000
35 0.00000000 -0.79685434 0.00000000 0.00000000 -1.14686618
36 0.00000000 -0.15966800 0.00000000 0.00000000 0.60262762
37 0.00000000 -0.07190503 0.00000000 0.00000000 -0.10112949
38 0.00000000 0.95497196 0.00000000 0.00000000 1.01685989
39 0.00000000 -0.36359447 0.00000000 0.00000000 1.03590958
40 -0.19143390 0.00000000 -0.54685017 0.07332599 0.00000000
41 0.47938685 0.00000000 -0.07332599 -0.54685017 0.00000000
42 0.00000000 0.56188478 0.00000000 0.00000000 -0.71584919
43 0.68966404 0.00000000 1.98847536 -0.26663047 0.00000000
44 -1.72704979 0.00000000 0.26663047 1.98847536 0.00000000
45 0.00000000 -2.03229483 0.00000000 0.00000000 2.66564160
46 -0.37785645 0.00000000 -1.27025263 0.17032550 0.00000000
47 0.94622433 0.00000000 -0.17032550 -1.27025263 0.00000000
48 0.00000000 1.16323654 0.00000000 0.00000000 -2.78406916
49 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00095463 0.00000000 -0.00138448 0.00018564 0.00000000
52 0.00000000 -0.00524759 0.00000000 0.00000000 0.01649366
53 -0.00239057 0.00000000 -0.00018564 -0.00138448 0.00000000
54 0.00000000 -0.01561836 0.00000000 0.00000000 -0.01762856
55 0.00000000 -0.08683647 0.00000000 0.00000000 -0.02093153
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00476161 0.00000000 0.00466569 -0.00062561 0.00000000
58 0.00000000 -0.08683647 0.00000000 0.00000000 -0.02093153
59 0.01192399 0.00000000 0.00062561 0.00466569 0.00000000
60 0.00000000 -0.08154607 0.00000000 0.00000000 0.13210153
61 -0.27824094 0.00000000 -0.79135507 0.10611113 0.00000000
62 0.31160420 0.00000000 -0.04745434 -0.35390475 0.00000000
63 0.00000000 0.35800242 0.00000000 0.00000000 -0.45804797
64 -0.12443313 0.00000000 -0.35390475 0.04745434 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.12571329 0.00000000 -0.35360026 0.04741351 0.00000000
67 0.69676817 0.00000000 -0.10611113 -0.79135507 0.00000000
68 0.00000000 0.35800242 0.00000000 0.00000000 -0.45804797
69 0.31480995 0.00000000 -0.04741351 -0.35360026 0.00000000
70 0.00000000 0.82612996 0.00000000 0.00000000 -1.02440214
11 12 13 14 15
1 -1.26206428 -2.54712927 0.44988140 0.00000000 0.00000000
2 -0.44704821 -1.50544482 0.13599837 0.00000000 0.00000000
3 1.91802773 7.58978556 -0.97902032 0.00000000 0.00000000
4 -0.06522801 -0.78478125 0.03130164 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.24992767 -0.23236762
6 0.00000000 0.00000000 0.00000000 0.23236762 1.24992767
7 0.10754794 0.16243898 1.40274728 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -4.72358915 0.87813813
9 0.00000000 0.00000000 0.00000000 -0.87813813 -4.72358915
10 -0.41938282 -0.63408965 -5.34906292 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.84313247 -0.15674242
12 0.00000000 0.00000000 0.00000000 0.15674242 0.84313247
13 -0.46517375 1.22152741 1.09809470 0.00000000 0.00000000
14 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03273038 -0.00608474
17 -0.03307888 -0.04542504 -0.00093310 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00608474 0.03273038
19 -0.01612539 -0.06505701 0.03188069 0.00000000 0.00000000
20 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.25227435 0.04689903
23 -0.36168060 -1.02580722 0.12884297 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.04689903 -0.25227435
25 -0.47024154 -0.87234627 0.05308421 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 1.84544595 -0.34307735
27 0.00000000 0.00000000 0.00000000 0.15342886 0.82530852
28 0.06194023 0.09579557 0.90805985 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.82530852 -0.15342886
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.83634806 -0.15548116
32 0.00000000 0.00000000 0.00000000 0.34307735 1.84544595
33 0.06194023 0.09579557 0.90805985 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.15548116 0.83634806
35 0.17734700 0.23868560 2.10860212 0.00000000 0.00000000
36 -2.50321103 1.13140498 0.38512658 0.00000000 0.00000000
37 -1.35023913 0.85193476 0.08878308 0.00000000 0.00000000
38 6.60159168 -4.48253824 -0.75467703 0.00000000 0.00000000
39 -0.54279955 0.60549348 0.07705278 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 1.51707453 -0.28203151
41 0.00000000 0.00000000 0.00000000 0.28203151 1.51707453
42 -0.26635356 -0.01788879 -1.48210283 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -5.75811319 1.07046117
44 0.00000000 0.00000000 0.00000000 -1.07046117 -5.75811319
45 1.02687744 0.06424146 5.67927085 0.00000000 0.00000000
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58 -0.23804417 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.27294289 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 -3.69850628 1.83164804 -3.14982569 0.32204233
62 0.00000000 -0.81913791 -1.65402229 0.14402171 1.40864487
63 1.65460185 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00000000 -1.65402229 0.81913791 -1.40864487 0.14402171
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -1.64397626 0.81416271 -1.39452400 0.14257797
67 0.00000000 -1.83164804 -3.69850628 0.32204233 3.14982569
68 1.65460185 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 -0.81416271 -1.64397626 0.14257797 1.39452400
70 3.44578807 0.00000000 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 1.07306741 2.42199911 -0.73316819 26.32987611 27.26638151
3 4.43346343 6.84902990 -1.07538373 31.75198622 34.22513561
4 1.71525131 2.90725442 -0.42462171 15.36402302 15.74726666
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25 -1.78839936 -1.11373599 1.64850600 -3.25550244 -3.84681073
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 1.61973892 1.08906391 0.28853908 0.12263302 0.50719032
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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 1.61973892 1.08906391 0.28853908 0.12263302 0.50719032
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 2.70212717 1.81959946 2.15425093 0.03887400 1.14299762
36 10.15211223 -7.35422768 -2.42591353 -54.59158263 56.50414430
37 -1.91134978 1.81681803 0.72240676 26.50303593 -27.09773221
38 -6.67455408 4.59867128 1.03364245 31.96926520 -34.02148540
39 -2.67924891 2.01604497 0.40887811 15.46367403 -15.64849189
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 2.07777005 -0.16520148 -0.43069398 -0.09967798 0.67728022
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 -8.26747525 1.01541053 -1.29740187 0.18157282 -2.67529378
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.14217784 -0.07785311 1.08781680 0.04752405 0.39166763
49 -0.44985668 0.15186449 -0.02998785 -3.53134850 3.62590455
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.44985668 0.15186449 -0.02998785 -3.53134850 3.62590455
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.73850966 0.61207870 0.17015783 -3.48182534 3.59944666
55 0.56256022 -0.33456986 -0.02920638 -3.27697735 3.48808038
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.56256022 -0.33456986 -0.02920638 -3.27697735 3.48808038
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 2.09066041 -0.36628217 -1.64443633 -3.27983919 3.82606944
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 1.94775830 -0.41193810 0.25357994 -0.12582732 0.50647536
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 1.94775830 -0.41193810 0.25357994 -0.12582732 0.50647536
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 3.25186230 -0.68432762 2.07899943 -0.04640816 1.14287815
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.90579225 0.37432358 -0.09541241 -0.15792806 0.00000000
2 0.01299102 0.02306865 -0.23451874 0.13806983 0.00000000
3 0.02042099 -0.21708090 2.25733458 -1.33267357 0.00000000
4 0.00205142 0.83332489 -1.87438291 1.84981750 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.50505605
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.10666340
7 -0.00297192 0.01809179 0.01956082 0.16162609 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.81952621
9 0.00000000 0.00000000 0.00000000 0.00000000 0.38426795
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21053457
13 -0.01505450 -0.01539595 0.03353787 0.30901869 0.00000000
14 -0.00082867 0.00199310 -0.02068039 0.00849557 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00251857
17 -0.00082867 0.00199310 -0.02068039 0.00849557 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00053190
19 -0.00109389 0.00198014 -0.01866646 0.01025048 0.00000000
20 -0.00032983 0.02576234 -0.24333165 0.12840003 0.00000000
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23 -0.00032983 0.02576234 -0.24333165 0.12840003 0.00000000
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25 -0.00336323 0.01878200 -0.23828407 0.11739253 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.73407724
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.06933182
28 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.33166673
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.15503066
33 -0.00144233 0.01322860 0.00824772 0.10282822 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.08978397
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00278463
52 -0.00081049 -0.00731918 -0.01226942 -0.01935507 0.00000000
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54 -0.00152124 -0.00734494 -0.00966353 -0.01891779 0.00000000
55 -0.00044316 -0.07173762 -0.13580754 -0.27057843 0.00000000
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58 -0.00044316 -0.07173762 -0.13580754 -0.27057843 0.00000000
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60 -0.00463173 -0.06742543 -0.13920615 -0.25737389 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.61955971
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.05851592
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67 0.00000000 0.00000000 0.00000000 0.00000000 -0.13084557
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.05923125
70 0.00481786 0.04554158 -0.12508987 0.13681448 0.00000000
6 7 8 9 10
1 0.00000000 -0.15966800 0.00000000 0.00000000 0.60262762
2 0.00000000 -0.07190503 0.00000000 0.00000000 -0.10112949
3 0.00000000 0.95497196 0.00000000 0.00000000 1.01685989
4 0.00000000 -0.36359447 0.00000000 0.00000000 1.03590958
5 0.10666340 0.00000000 0.55170622 0.00648524 0.00000000
6 -0.50505605 0.00000000 -0.00648524 0.55170622 0.00000000
7 0.00000000 -0.56188478 0.00000000 0.00000000 0.71584919
8 -0.38426795 0.00000000 -2.00613309 -0.02358185 0.00000000
9 1.81952621 0.00000000 0.02358185 -2.00613309 0.00000000
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11 0.21053457 0.00000000 1.28153251 0.01506426 0.00000000
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24 0.01256247 0.00000000 -0.00005533 0.00470712 0.00000000
25 0.00000000 -0.08154607 0.00000000 0.00000000 0.13210153
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27 -0.32828932 0.00000000 -0.00419705 0.35704743 0.00000000
28 0.00000000 -0.35800242 0.00000000 0.00000000 0.45804797
29 0.06933182 0.00000000 0.35704743 0.00419705 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.07004510 0.00000000 0.35674024 0.00419344 0.00000000
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33 0.00000000 -0.35800242 0.00000000 0.00000000 0.45804797
34 -0.33166673 0.00000000 -0.00419344 0.35674024 0.00000000
35 0.00000000 -0.82612996 0.00000000 0.00000000 1.02440214
36 0.00000000 -0.09579405 0.00000000 0.00000000 -0.38242873
37 0.00000000 -0.10904415 0.00000000 0.00000000 0.22987760
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39 0.00000000 -0.40882035 0.00000000 0.00000000 -0.98090515
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43 -0.32531050 0.00000000 2.45319638 0.02883702 0.00000000
44 1.54036003 0.00000000 -0.02883702 2.45319638 0.00000000
45 0.00000000 -1.96283059 0.00000000 0.00000000 -2.97463279
46 0.16454046 0.00000000 -1.47248146 -0.01730884 0.00000000
47 -0.77910658 0.00000000 0.01730884 -1.47248146 0.00000000
48 0.00000000 1.01288918 0.00000000 0.00000000 2.89984835
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00058809 0.00000000 -0.00134447 -0.00001580 0.00000000
52 0.00000000 -0.00566350 0.00000000 0.00000000 -0.01163489
53 0.00278463 0.00000000 0.00001580 -0.00134447 0.00000000
54 0.00000000 -0.01779320 0.00000000 0.00000000 0.02124603
55 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00297488 0.00000000 0.00642719 0.00007555 0.00000000
58 0.00000000 -0.10939533 0.00000000 0.00000000 0.10365823
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69 -0.28046269 0.00000000 0.00512970 -0.43638908 0.00000000
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11 12 13 14 15
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70 -0.17734700 -0.23868560 -2.10860212 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -2.07777005 -0.16520148 0.43069398 0.09967798 0.67728022
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 8.26747525 1.01541053 1.29740187 -0.18157282 -2.67529378
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.14217784 -0.07785311 -1.08781680 -0.04752405 0.39166763
14 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.44985668 -0.15186449 -0.02998785 -3.53134850 -3.62590455
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.73850966 -0.61207870 0.17015783 -3.48182534 -3.59944666
20 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.56256022 0.33456986 -0.02920638 -3.27697735 -3.48808038
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 2.09066041 0.36628217 -1.64443633 -3.27983919 -3.82606944
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536
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 -1.94775830 -0.41193810 -0.25357994 0.12582732 0.50647536
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -3.25186230 -0.68432762 -2.07899943 0.04640816 1.14287815
36 -6.60548254 10.75375408 2.48665847 -54.23154761 56.85261283
37 1.07306741 -2.42199911 -0.73316819 26.32987611 -27.26638151
38 4.43346343 -6.84902990 -1.07538373 31.75198622 -34.22513561
39 1.71525131 -2.90725442 -0.42462171 15.36402302 -15.74726666
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -1.84354928 0.90816353 0.41276788 -0.09544489 0.67778077
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 7.17922250 -3.95162345 1.43192622 0.16454208 -2.67604501
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.09734060 0.12508518 -1.09785883 0.05016335 0.39130805
49 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.36599478 -0.31810712 0.02742189 -3.50810240 3.64828279
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.43569350 -0.84932336 -0.17416715 -3.45872658 3.62146783
55 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.39791689 0.52766126 0.03282596 -3.25450158 3.50876053
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -1.78839936 1.11373599 1.64850600 -3.25550244 3.84681073
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032
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 -1.61973892 1.08906391 -0.28853908 -0.12263302 0.50719032
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -2.70212717 1.81959946 -2.15425093 -0.03887400 1.14299762
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49093372
2 0.07072845
3 0.23976255
4 0.35471258
5 0.43279846
6 0.43279846
7 0.61627801
8 0.66662943
9 0.66662943
10 0.96255465
11 1.15397128
12 1.23837485
13 1.70963946
14 1.74091777
15 1.74091777
16 1.95245354
17 1.95245354
18 1.97650845
19 1.97650845
20 2.02121501
21 2.02121501
22 2.25699944
23 2.25699944
24 2.33631553
25 2.66763324
26 2.81107154
27 2.81107154
28 3.07310976
29 3.13138104
30 3.84897666
31 4.43170594
32 4.43170594
33 4.47896211
34 4.54772776
35 4.54772776
36 4.93804661
37 5.66669864
38 5.66669864
39 5.76490588
40 5.76490588
41 6.01860537
42 6.01860537
43 6.12259881
44 6.12259881
45 6.16028301
46 6.46844181
47 6.46844181
48 7.41304485
49 7.41304485
50 8.09204873
51 8.09204873
52 8.23786678
53 8.23786678
54 8.26404434
55 8.26404434
56 8.49291328
57 8.61410537
58 8.61410537
59 9.02227867
60 9.18760125
61 9.59619219
62 9.69003089
63 9.69003089
64 9.78072497
65 9.78072497
66 9.84519488
67 9.93834218
68 10.56571703
69 22.57280073
70 23.80117906
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49093372
2 0.07072845
3 0.23976255
4 0.35471258
5 0.43279846
6 0.43279846
7 0.61627801
8 0.66662943
9 0.66662943
10 0.96255465
11 1.15397128
12 1.23837485
13 1.70963946
14 1.74091777
15 1.74091777
16 1.95245354
17 1.95245354
18 1.97650845
19 1.97650845
20 2.02121501
21 2.02121501
22 2.25699944
23 2.25699944
24 2.33631553
25 2.66763324
26 2.81107154
27 2.81107154
28 3.07310976
29 3.13138104
30 3.84897666
31 4.43170594
32 4.43170594
33 4.47896211
34 4.54772776
35 4.54772776
36 4.93804661
37 5.66669864
38 5.66669864
39 5.76490588
40 5.76490588
41 6.01860537
42 6.01860537
43 6.12259881
44 6.12259881
45 6.16028301
46 6.46844181
47 6.46844181
48 7.41304485
49 7.41304485
50 8.09204873
51 8.09204873
52 8.23786678
53 8.23786678
54 8.26404434
55 8.26404434
56 8.49291328
57 8.61410537
58 8.61410537
59 9.02227867
60 9.18760125
61 9.59619219
62 9.69003089
63 9.69003089
64 9.78072497
65 9.78072497
66 9.84519488
67 9.93834218
68 10.56571703
69 22.57280073
70 23.80117906
Total CPU time for UHF = 5.381 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.070 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.207957 | 5.658810 |
| 2 | 0.335440 | 9.127786 |
| 3 | 0.437130 | 11.894918 |
| 4 | 0.487388 | 13.262496 |
| 5 | 0.527203 | 14.345913 |
| 6 | 0.527203 | 14.345913 |
| 7 | 0.568464 | 15.468691 |
| 8 | 0.615495 | 16.748466 |
| 9 | 0.621174 | 16.903011 |
| 10 | 0.621174 | 16.903011 |
| 11 | 0.742173 | 20.195548 |
| 12 | 0.799325 | 21.750748 |
| 13 | 0.820405 | 22.324346 |
| 14 | 0.820405 | 22.324346 |
| 15 | 0.855123 | 23.269092 |
| 16 | 0.855123 | 23.269092 |
| 17 | 1.121209 | 30.509646 |
| 18 | 1.150835 | 31.315804 |
| 19 | 1.239209 | 33.720583 |
| 20 | 1.279580 | 34.819136 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.665375 2.773475 0.620223
3 0.000000 -0.000000 -0.008187 0.000067 0.000020
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 -0.000000 -0.000000 0.335853 0.112798 0.046284
9 1.320648 0.321410 0.000000 1.847417 0.765045
10 0.321410 -1.320648 -0.000000 1.847417 0.765045
11 -0.000000 -0.000000 0.372500 0.138756 0.068654
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.055349 0.066390 0.000000 0.007471 0.004086
14 0.066390 -0.055349 -0.000000 0.007471 0.004086
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 -0.100165 0.010033 0.007698
19 -0.000000 0.000000 0.072669 0.005281 0.004363
20 -0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.658810 eV f = 0.0000 <S**2> = 1.1336
-------------------------------------------------------------
1A -> 2A = -0.667307
1A -> 4A = 0.225211
1B -> 2B = -0.667307
1B -> 4B = 0.225211
-------------------------------------------------------------
Excitation n. 2: 9.127786 eV f = 0.6202 <S**2> = 0.0916
-------------------------------------------------------------
1A -> 2A = 0.678754
1A -> 3A = -0.179435
1B -> 2B = -0.678754
1B -> 3B = 0.179435
-------------------------------------------------------------
Excitation n. 3: 11.894918 eV f = 0.0000 <S**2> = 1.6455
-------------------------------------------------------------
1A -> 2A = 0.187368
1A -> 3A = 0.676183
1B -> 2B = -0.187368
1B -> 3B = -0.676183
-------------------------------------------------------------
Excitation n. 4: 13.262496 eV f = 0.0000 <S**2> = 0.7696
-------------------------------------------------------------
1A -> 3A = 0.672814
1A -> 4A = -0.187449
1B -> 3B = 0.672814
1B -> 4B = -0.187449
-------------------------------------------------------------
Excitation n. 5: 14.345913 eV f = 0.0000 <S**2> = 1.7016
-------------------------------------------------------------
1A -> 5A = -0.702099
1B -> 5B = -0.692244
1B -> 6B = -0.117261
-------------------------------------------------------------
Excitation n. 6: 14.345913 eV f = 0.0000 <S**2> = 1.7016
-------------------------------------------------------------
1A -> 6A = 0.702099
1B -> 5B = 0.117261
1B -> 6B = -0.692244
-------------------------------------------------------------
Excitation n. 7: 15.468691 eV f = 0.0000 <S**2> = 1.2291
-------------------------------------------------------------
1A -> 2A = 0.210514
1A -> 3A = 0.212309
1A -> 4A = 0.636859
1B -> 2B = 0.210514
1B -> 3B = 0.212309
1B -> 4B = 0.636859
-------------------------------------------------------------
Excitation n. 8: 16.748466 eV f = 0.0463 <S**2> = 0.3095
-------------------------------------------------------------
1A -> 4A = 0.699531
1B -> 4B = -0.699531
-------------------------------------------------------------
Excitation n. 9: 16.903011 eV f = 0.7650 <S**2> = 0.3424
-------------------------------------------------------------
1A -> 5A = -0.690269
1A -> 8A = -0.115736
1B -> 5B = 0.696882
1B -> 8B = -0.112751
-------------------------------------------------------------
Excitation n. 10: 16.903011 eV f = 0.7650 <S**2> = 0.3424
-------------------------------------------------------------
1A -> 6A = -0.690269
1A -> 9A = 0.115736
1B -> 6B = -0.696882
1B -> 9B = 0.112751
-------------------------------------------------------------
Excitation n. 11: 20.195548 eV f = 0.0687 <S**2> = 1.6847
-------------------------------------------------------------
1A -> 7A = 0.693104
1B -> 7B = 0.693104
-------------------------------------------------------------
Excitation n. 12: 21.750748 eV f = 0.0000 <S**2> = 0.2888
-------------------------------------------------------------
1A -> 7A = -0.699869
1B -> 7B = 0.699869
-------------------------------------------------------------
Excitation n. 13: 22.324346 eV f = 0.0041 <S**2> = 1.6559
-------------------------------------------------------------
1A -> 5A = 0.102817
1A -> 8A = -0.512848
1A -> 9A = -0.470685
1B -> 8B = -0.439430
1B -> 9B = -0.539869
-------------------------------------------------------------
Excitation n. 14: 22.324346 eV f = 0.0041 <S**2> = 1.6559
-------------------------------------------------------------
1A -> 6A = 0.102817
1A -> 8A = -0.470685
1A -> 9A = 0.512848
1B -> 8B = -0.539869
1B -> 9B = 0.439430
-------------------------------------------------------------
Excitation n. 15: 23.269092 eV f = 0.0000 <S**2> = 0.2994
-------------------------------------------------------------
1A -> 8A = -0.703104
1B -> 8B = 0.695455
1B -> 9B = 0.103449
-------------------------------------------------------------
Excitation n. 16: 23.269092 eV f = 0.0000 <S**2> = 0.2994
-------------------------------------------------------------
1A -> 9A = -0.703104
1B -> 8B = -0.103449
1B -> 9B = 0.695455
-------------------------------------------------------------
Excitation n. 17: 30.509646 eV f = 0.0000 <S**2> = 1.6927
-------------------------------------------------------------
1A -> 10A = 0.692764
1B -> 10B = -0.692764
-------------------------------------------------------------
Excitation n. 18: 31.315804 eV f = 0.0077 <S**2> = 0.3436
-------------------------------------------------------------
1A -> 10A = 0.693635
1A -> 11A = -0.109290
1B -> 10B = 0.693635
1B -> 11B = -0.109290
-------------------------------------------------------------
Excitation n. 19: 33.720583 eV f = 0.0044 <S**2> = 1.4768
-------------------------------------------------------------
1A -> 10A = -0.105228
1A -> 11A = -0.692719
1B -> 10B = -0.105228
1B -> 11B = -0.692719
-------------------------------------------------------------
Excitation n. 20: 34.819136 eV f = 0.0000 <S**2> = 0.9215
-------------------------------------------------------------
1A -> 11A = -0.656096
1A -> 12A = 0.244471
1B -> 11B = 0.656096
1B -> 12B = -0.244471
Thomas-Reiche-Kuhn sum rule = 2.285504
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 21.599 seconds
Reference in New Issue Copy Permalink