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sfBSE/output/H2/CIS/h2_cis_quack_13.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000101 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.640885 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 2.0786987380
------------------
Nuclear repulsion energy = 0.4810701915
------------------
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 = 1.112 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0365231397 | -0.6525601547 | 1.000000 |
| 2 | -1.0804995126 | -0.5776914973 | 0.018402 |
| 3 | -1.0824238542 | -0.5620026060 | 0.006285 |
| 4 | -1.0826400201 | -0.5582358233 | 0.004351 |
| 5 | -1.0827534812 | -0.5570140702 | 0.003766 |
| 6 | -1.0828443592 | -0.5564064220 | 0.003398 |
| 7 | -1.0829201754 | -0.5559895451 | 0.003101 |
| 8 | -1.0829838039 | -0.5556598813 | 0.002840 |
| 9 | -1.0830373586 | -0.5553863258 | 0.002606 |
| 10 | -1.0830825377 | -0.5551557882 | 0.002395 |
| 11 | -1.0831207247 | -0.5549604559 | 0.002202 |
| 12 | -1.0831530544 | -0.5547945783 | 0.002027 |
| 13 | -1.0831804634 | -0.5546535400 | 0.001867 |
| 14 | -1.0832037280 | -0.5545335204 | 0.001720 |
| 15 | -1.0832234947 | -0.5544313200 | 0.001586 |
| 16 | -1.0832403039 | -0.5543442464 | 0.001462 |
| 17 | -1.0832546084 | -0.5542700270 | 0.001349 |
| 18 | -1.0832667891 | -0.5542067397 | 0.001245 |
| 19 | -1.0832771668 | -0.5541527567 | 0.001149 |
| 20 | -1.0832860123 | -0.5541066972 | 0.001061 |
| 21 | -1.0832935549 | -0.5540673888 | 0.000980 |
| 22 | -1.0832999884 | -0.5540338351 | 0.000905 |
| 23 | -1.0833054776 | -0.5540051888 | 0.000836 |
| 24 | -1.0833101622 | -0.5539807283 | 0.000772 |
| 25 | -1.0833141609 | -0.5539598396 | 0.000713 |
| 26 | -1.0833175748 | -0.5539419990 | 0.000659 |
| 27 | -1.0833204898 | -0.5539267603 | 0.000609 |
| 28 | -1.0833229792 | -0.5539137432 | 0.000563 |
| 29 | -1.0833251052 | -0.5539026229 | 0.000520 |
| 30 | -1.0833269212 | -0.5538931225 | 0.000481 |
| 31 | -1.0833284725 | -0.5538850056 | 0.000444 |
| 32 | -1.0833297977 | -0.5538780705 | 0.000411 |
| 33 | -1.0833309298 | -0.5538721449 | 0.000379 |
| 34 | -1.0833318971 | -0.5538670817 | 0.000351 |
| 35 | -1.0833327236 | -0.5538627552 | 0.000324 |
| 36 | -1.0833334297 | -0.5538590583 | 0.000300 |
| 37 | -1.0833340331 | -0.5538558991 | 0.000277 |
| 38 | -1.0833345486 | -0.5538531995 | 0.000256 |
| 39 | -1.0833349892 | -0.5538508926 | 0.000237 |
| 40 | -1.0833353657 | -0.5538489212 | 0.000219 |
| 41 | -1.0833356874 | -0.5538472365 | 0.000202 |
| 42 | -1.0833359623 | -0.5538457968 | 0.000187 |
| 43 | -1.0833361972 | -0.5538445664 | 0.000173 |
| 44 | -1.0833363980 | -0.5538435150 | 0.000160 |
| 45 | -1.0833365695 | -0.5538426165 | 0.000148 |
| 46 | -1.0833367162 | -0.5538418486 | 0.000137 |
| 47 | -1.0833368415 | -0.5538411923 | 0.000126 |
| 48 | -1.0833369485 | -0.5538406315 | 0.000117 |
| 49 | -1.0833370400 | -0.5538401522 | 0.000108 |
| 50 | -1.0833371182 | -0.5538397426 | 0.000100 |
| 51 | -1.0833371851 | -0.5538393926 | 0.000092 |
| 52 | -1.0833372422 | -0.5538390934 | 0.000085 |
| 53 | -1.0833372910 | -0.5538388378 | 0.000079 |
| 54 | -1.0833373327 | -0.5538386193 | 0.000073 |
| 55 | -1.0833373684 | -0.5538384326 | 0.000067 |
| 56 | -1.0833373988 | -0.5538382730 | 0.000062 |
| 57 | -1.0833374249 | -0.5538381366 | 0.000058 |
| 58 | -1.0833374471 | -0.5538380201 | 0.000053 |
| 59 | -1.0833374661 | -0.5538379205 | 0.000049 |
| 60 | -1.0833374824 | -0.5538378354 | 0.000045 |
| 61 | -1.0833374963 | -0.5538377626 | 0.000042 |
| 62 | -1.0833375081 | -0.5538377004 | 0.000039 |
| 63 | -1.0833375183 | -0.5538376473 | 0.000036 |
| 64 | -1.0833375270 | -0.5538376019 | 0.000033 |
| 65 | -1.0833375344 | -0.5538375631 | 0.000031 |
| 66 | -1.0833375407 | -0.5538375299 | 0.000028 |
| 67 | -1.0833375461 | -0.5538375016 | 0.000026 |
| 68 | -1.0833375507 | -0.5538374774 | 0.000024 |
| 69 | -1.0833375547 | -0.5538374567 | 0.000022 |
| 70 | -1.0833375581 | -0.5538374390 | 0.000021 |
| 71 | -1.0833375609 | -0.5538374239 | 0.000019 |
| 72 | -1.0833375634 | -0.5538374109 | 0.000018 |
| 73 | -1.0833375655 | -0.5538373999 | 0.000016 |
| 74 | -1.0833375673 | -0.5538373905 | 0.000015 |
| 75 | -1.0833375689 | -0.5538373824 | 0.000014 |
| 76 | -1.0833375702 | -0.5538373755 | 0.000013 |
| 77 | -1.0833375713 | -0.5538373696 | 0.000012 |
| 78 | -1.0833375723 | -0.5538373646 | 0.000011 |
| 79 | -1.0833375731 | -0.5538373603 | 0.000010 |
| 80 | -1.0833375738 | -0.5538373566 | 0.000009 |
| 81 | -1.0833375744 | -0.5538373534 | 0.000009 |
| 82 | -1.0833375749 | -0.5538373508 | 0.000008 |
| 83 | -1.0833375753 | -0.5538373485 | 0.000007 |
| 84 | -1.0833375757 | -0.5538373465 | 0.000007 |
| 85 | -1.0833375760 | -0.5538373448 | 0.000006 |
| 86 | -1.0833375763 | -0.5538373434 | 0.000006 |
| 87 | -1.0833375765 | -0.5538373422 | 0.000005 |
| 88 | -1.0833375767 | -0.5538373411 | 0.000005 |
| 89 | -1.0833375769 | -0.5538373402 | 0.000005 |
| 90 | -1.0833375771 | -0.5538373395 | 0.000004 |
| 91 | -1.0833375772 | -0.5538373388 | 0.000004 |
| 92 | -1.0833375773 | -0.5538373383 | 0.000004 |
| 93 | -1.0833375774 | -0.5538373378 | 0.000003 |
| 94 | -1.0833375775 | -0.5538373374 | 0.000003 |
| 95 | -1.0833375775 | -0.5538373370 | 0.000003 |
| 96 | -1.0833375776 | -0.5538373367 | 0.000003 |
| 97 | -1.0833375776 | -0.5538373365 | 0.000002 |
| 98 | -1.0833375777 | -0.5538373363 | 0.000002 |
| 99 | -1.0833375777 | -0.5538373361 | 0.000002 |
| 100 | -1.0833375777 | -0.5538373359 | 0.000002 |
| 101 | -1.0833375778 | -0.5538373358 | 0.000002 |
| 102 | -1.0833375778 | -0.5538373357 | 0.000002 |
| 103 | -1.0833375778 | -0.5538373356 | 0.000002 |
| 104 | -1.0833375778 | -0.5538373355 | 0.000001 |
| 105 | -1.0833375778 | -0.5538373354 | 0.000001 |
| 106 | -1.0833375778 | -0.5538373353 | 0.000001 |
| 107 | -1.0833375779 | -0.5538373353 | 0.000001 |
| 108 | -1.0833375779 | -0.5538373352 | 0.000001 |
| 109 | -1.0833375779 | -0.5538373352 | 0.000001 |
| 110 | -1.0833375779 | -0.5538373352 | 0.000001 |
| 111 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 112 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 113 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 114 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 115 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 116 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 117 | -1.0833375779 | -0.5538373350 | 0.000001 |
| 118 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 119 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 120 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 121 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 122 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 123 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 124 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 125 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 126 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 127 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 128 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 129 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 130 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 131 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 132 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 133 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 134 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 135 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 136 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 137 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 138 | -1.0833375779 | -0.5538373350 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1182451044 au
One-electron a energy: -1.0591225522 au
One-electron b energy: -1.0591225522 au
Kinetic energy: 0.8657414080 au
Kinetic a energy: 0.4328707040 au
Kinetic b energy: 0.4328707040 au
Potential energy: -2.9839865124 au
Potential a energy: -1.4919932562 au
Potential b energy: -1.4919932562 au
-------------------------------------------------
Two-electron energy: 0.5538373350 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5538373350 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.1076746700 au
Hartree aa energy: 0.2769186675 au
Hartree ab energy: 0.5538373350 au
Hartree bb energy: 0.2769186675 au
Exchange energy: -0.5538373350 au
Exchange a energy: -0.2769186675 au
Exchange b energy: -0.2769186675 au
-------------------------------------------------
Electronic energy: -1.5644077694 au
Nuclear repulsion: 0.4810701915 au
UHF energy: -1.0833375779 au
-------------------------------------------------
UHF HOMO a energy: -13.749511 eV
UHF LUMO a energy: 2.560041 eV
UHF HOMOa-LUMOa gap: 16.309553 eV
-------------------------------------------------
UHF HOMO b energy: -13.749511 eV
UHF LUMO b energy: 2.560041 eV
UHF HOMOb-LUMOb gap : 16.309553 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 0.69626721 -0.51521485 0.10229806 0.21462811 0.00000000
2 -0.02784803 -0.05944994 0.19778269 -0.30363374 0.00000000
3 -0.07273066 0.52610789 -1.73061338 1.95823446 0.00000000
4 -0.05744619 -1.54889554 1.13318449 -2.60403596 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256
6 0.00000000 0.00000000 0.00000000 0.00000000 0.47264554
7 0.00590519 -0.02576265 -0.02185311 -0.12558990 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696552
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.69795136
10 -0.00313690 0.10699264 0.06192120 0.41982664 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00870981
12 0.00000000 0.00000000 0.00000000 0.00000000 0.87169871
13 0.02559573 -0.05125876 -0.02805502 -0.45415961 0.00000000
14 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00005148
17 0.00104821 -0.00479834 0.01639331 -0.01257806 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00515234
19 0.00189588 -0.00630778 0.01676947 -0.01840383 0.00000000
20 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008845
23 -0.00037415 -0.05869667 0.20497520 -0.20578767 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00885229
25 0.00449484 -0.08425316 0.18240726 -0.31012131 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00685023
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30660436
28 0.00225306 -0.01815671 -0.01137847 -0.07835839 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00306352
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00311722
32 0.00000000 0.00000000 0.00000000 0.00000000 0.68558820
33 0.00225306 -0.01815671 -0.01137847 -0.07835839 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.31197917
35 0.00567197 -0.05292288 -0.03064732 -0.21987030 0.00000000
36 0.69626377 0.51521689 0.10229818 -0.21462828 0.00000000
37 -0.02784818 0.05945000 0.19778215 0.30363479 0.00000000
38 -0.07273121 -0.52611102 -1.73060841 -1.95824033 0.00000000
39 -0.05744666 1.54889785 1.13317518 2.60403881 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00472256
41 0.00000000 0.00000000 0.00000000 0.00000000 0.47264507
42 -0.00590521 -0.02576278 0.02185339 -0.12558959 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.01696551
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.69794973
45 0.00313691 0.10699302 -0.06192216 0.41982566 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00870979
47 0.00000000 0.00000000 0.00000000 0.00000000 0.87169726
48 -0.02559577 -0.05125922 0.02805579 -0.45415887 0.00000000
49 0.00104821 0.00479837 0.01639327 0.01257812 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005148
52 0.00104821 0.00479837 0.01639327 0.01257812 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00515235
54 0.00189589 0.00630781 0.01676942 0.01840389 0.00000000
55 -0.00037415 0.05869697 0.20497470 0.20578845 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00008845
58 -0.00037415 0.05869697 0.20497470 0.20578845 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00885231
60 0.00449484 0.08425346 0.18240654 0.31012198 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00685023
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30660407
63 -0.00225306 -0.01815679 0.01137865 -0.07835820 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00306351
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00311722
67 0.00000000 0.00000000 0.00000000 0.00000000 0.68558753
68 -0.00225306 -0.01815679 0.01137865 -0.07835820 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.31197887
70 -0.00567198 -0.05292305 0.03064782 -0.21986986 0.00000000
6 7 8 9 10
1 0.00000000 0.16789000 0.00000000 0.00000000 -0.35996464
2 0.00000000 0.10563398 0.00000000 0.00000000 0.04787704
3 0.00000000 -1.14944151 0.00000000 0.00000000 -5.17605937
4 0.00000000 0.41567886 0.00000000 0.00000000 -1.03391921
5 -0.47264554 0.00000000 -0.13408027 -0.63454738 0.00000000
6 0.00472256 0.00000000 0.63454738 -0.13408027 0.00000000
7 0.00000000 0.63521322 0.00000000 0.00000000 -0.48865419
8 1.69795136 0.00000000 0.49206362 2.32873692 0.00000000
9 -0.01696552 0.00000000 -2.32873692 0.49206362 0.00000000
10 0.00000000 -2.26580472 0.00000000 0.00000000 1.73997089
11 -0.87169871 0.00000000 -0.33209641 -1.57167720 0.00000000
12 0.00870981 0.00000000 1.57167720 -0.33209641 0.00000000
13 0.00000000 1.28963623 0.00000000 0.00000000 -4.57910238
14 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00515234 0.00000000 0.00154655 0.00731919 0.00000000
17 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525
18 0.00005148 0.00000000 -0.00731919 0.00154655 0.00000000
19 0.00000000 -0.00118564 0.00000000 0.00000000 0.01305723
20 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00885229 0.00000000 -0.00520376 -0.02462730 0.00000000
23 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622
24 -0.00008845 0.00000000 0.02462730 -0.00520376 0.00000000
25 0.00000000 0.09711117 0.00000000 0.00000000 -0.57858849
26 -0.68558820 0.00000000 -0.19425414 -0.91932579 0.00000000
27 0.00306352 0.00000000 0.41113499 -0.08687309 0.00000000
28 0.00000000 0.41279378 0.00000000 0.00000000 -0.30420549
29 -0.30660436 0.00000000 -0.08687309 -0.41113499 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.31197917 0.00000000 -0.08730309 -0.41316999 0.00000000
32 0.00685023 0.00000000 0.91932579 -0.19425414 0.00000000
33 0.00000000 0.41279378 0.00000000 0.00000000 -0.30420549
34 0.00311722 0.00000000 0.41316999 -0.08730309 0.00000000
35 0.00000000 0.90553599 0.00000000 0.00000000 -0.85408911
36 0.00000000 0.16788957 0.00000000 0.00000000 0.35996190
37 0.00000000 0.10563417 0.00000000 0.00000000 -0.04787856
38 0.00000000 -1.14944412 0.00000000 0.00000000 5.17606598
39 0.00000000 0.41567929 0.00000000 0.00000000 1.03391868
40 -0.47264507 0.00000000 0.13408042 0.63454809 0.00000000
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33 2.51124762 1.66032871 0.00000000 0.00000000 -0.53648682
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35 3.56398351 2.12480964 0.00000000 0.00000000 -1.31756254
36 -0.40265899 3.40170651 0.00000000 0.00000000 8.34791448
37 3.27910455 0.03786861 0.00000000 0.00000000 -1.47642027
38 3.36602151 -2.65713885 0.00000000 0.00000000 -6.85571468
39 0.31666295 -0.87307308 0.00000000 0.00000000 -1.93109097
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60 5.37789158 -0.83244632 0.00000000 0.00000000 0.71959968
61 0.00000000 0.00000000 -2.49349883 0.28283346 0.00000000
62 0.00000000 0.00000000 0.12648697 1.11512658 0.00000000
63 2.51124739 -1.66032875 0.00000000 0.00000000 -0.53648835
64 0.00000000 0.00000000 -1.11512658 0.12648697 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.01550761 0.00175900 0.00000000
67 0.00000000 0.00000000 0.28283346 2.49349883 0.00000000
68 2.51124739 -1.66032875 0.00000000 0.00000000 -0.53648835
69 0.00000000 0.00000000 0.00175900 0.01550761 0.00000000
70 3.56398338 -2.12480938 0.00000000 0.00000000 -1.31756477
61 62 63 64 65
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2 0.00000000 0.00000000 -2.21352016 3.04430800 0.00000000
3 0.00000000 0.00000000 -5.42088204 -0.77702677 0.00000000
4 0.00000000 0.00000000 -2.32774411 -0.58204785 0.00000000
5 0.87288403 0.20085129 0.00000000 0.00000000 -0.88159361
6 -0.20085129 0.87288403 0.00000000 0.00000000 -0.03911618
7 0.00000000 0.00000000 -1.02480731 -5.58816250 0.00000000
8 -5.96435032 -1.37240158 0.00000000 0.00000000 5.96156124
9 1.37240158 -5.96435032 0.00000000 0.00000000 0.26451359
10 0.00000000 0.00000000 4.72749354 23.76091371 0.00000000
11 0.40421574 0.09301035 0.00000000 0.00000000 -0.57446244
12 -0.09301035 0.40421574 0.00000000 0.00000000 -0.02548881
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16 -0.06941708 -0.01597292 0.00000000 0.00000000 -0.19941374
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18 0.01597292 -0.06941708 0.00000000 0.00000000 -0.00884796
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20 0.00000000 0.00000000 0.49433542 0.39848691 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.04511758 0.01038159 0.00000000 0.00000000 -0.16654701
23 0.00000000 0.00000000 0.49433542 0.39848691 0.00000000
24 -0.01038159 0.04511758 0.00000000 0.00000000 -0.00738967
25 0.00000000 0.00000000 0.81542637 4.83722405 0.00000000
26 3.40127994 0.78263712 0.00000000 0.00000000 -3.21519598
27 -0.35000596 1.52109863 0.00000000 0.00000000 -0.06379849
28 0.00000000 0.00000000 -1.33661300 -4.63612605 0.00000000
29 1.52109863 0.35000596 0.00000000 0.00000000 -1.43787936
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.47385115 0.33913428 0.00000000 0.00000000 -1.91231096
32 -0.78263712 3.40127994 0.00000000 0.00000000 -0.14265777
33 0.00000000 0.00000000 -1.33661300 -4.63612605 0.00000000
34 -0.33913428 1.47385115 0.00000000 0.00000000 -0.08484895
35 0.00000000 0.00000000 -2.29784611 -8.39101789 0.00000000
36 0.00000000 0.00000000 8.51533773 -1.90560157 0.00000000
37 0.00000000 0.00000000 -2.21352545 -3.04430503 0.00000000
38 0.00000000 0.00000000 -5.42088658 0.77703390 0.00000000
39 0.00000000 0.00000000 -2.32774491 0.58205093 0.00000000
40 0.87288338 0.20085113 0.00000000 0.00000000 0.88159429
41 -0.20085113 0.87288338 0.00000000 0.00000000 0.03911621
42 0.00000000 0.00000000 1.02479962 -5.58816388 0.00000000
43 -5.96434590 -1.37240056 0.00000000 0.00000000 -5.96156608
44 1.37240056 -5.96434590 0.00000000 0.00000000 -0.26451380
45 0.00000000 0.00000000 -4.72746026 23.76091989 0.00000000
46 0.40421530 0.09301025 0.00000000 0.00000000 0.57446277
47 -0.09301025 0.40421530 0.00000000 0.00000000 0.02548883
48 0.00000000 0.00000000 0.28192785 0.33378031 0.00000000
49 0.00000000 0.00000000 -0.39243541 0.24935774 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.06941731 0.01597298 0.00000000 0.00000000 -0.19941371
52 0.00000000 0.00000000 -0.39243541 0.24935774 0.00000000
53 -0.01597298 0.06941731 0.00000000 0.00000000 -0.00884796
54 0.00000000 0.00000000 -0.38430510 0.18290978 0.00000000
55 0.00000000 0.00000000 0.49433555 -0.39848753 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.04511740 -0.01038155 0.00000000 0.00000000 -0.16654703
58 0.00000000 0.00000000 0.49433555 -0.39848753 0.00000000
59 0.01038155 -0.04511740 0.00000000 0.00000000 -0.00738967
60 0.00000000 0.00000000 0.81542050 -4.83722518 0.00000000
61 3.40127758 0.78263658 0.00000000 0.00000000 3.21519876
62 -0.35000572 1.52109758 0.00000000 0.00000000 0.06379855
63 0.00000000 0.00000000 1.33660635 -4.63612783 0.00000000
64 1.52109758 0.35000572 0.00000000 0.00000000 1.43788060
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.47384958 0.33913392 0.00000000 0.00000000 1.91231216
67 -0.78263658 3.40127758 0.00000000 0.00000000 0.14265789
68 0.00000000 0.00000000 1.33660635 -4.63612783 0.00000000
69 -0.33913392 1.47384958 0.00000000 0.00000000 0.08484901
70 0.00000000 0.00000000 2.29783368 -8.39102084 0.00000000
66 67 68 69 70
1 0.00000000 4.50313507 0.03303869 -54.60129506 -59.80976045
2 0.00000000 -1.42534007 1.04473769 26.73898439 28.50181898
3 0.00000000 -2.89526996 0.85512503 31.86599862 37.34408617
4 0.00000000 -1.19358702 0.32770153 15.49024136 16.62574719
5 0.03911618 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.88159361 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.06054692 -1.94391542 0.02371725 0.89974858
8 -0.26451359 0.00000000 0.00000000 0.00000000 0.00000000
9 5.96156124 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.02548881 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.57446244 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.47457638 1.57041468 -0.05031534 1.46384726
14 0.00000000 -0.02996470 0.22737191 -3.52522740 -3.80518537
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00884796 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.02996470 0.22737191 -3.52522740 -3.80518537
18 -0.19941374 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.09055318 0.35324520 -3.25308083 -3.74750015
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00738967 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.09055318 0.35324520 -3.25308083 -3.74750015
24 -0.16654701 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.90320771 3.81039022 -3.35098560 -3.06575765
26 0.14265777 0.00000000 0.00000000 0.00000000 0.00000000
27 -1.43787936 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.48182395 -1.19164028 0.11038994 0.59147325
29 0.06379849 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08484895 0.00000000 0.00000000 0.00000000 0.00000000
32 -3.21519598 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.48182395 -1.19164028 0.11038994 0.59147325
34 -1.91231096 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.11807962 -0.14727013 0.05506256 2.23240619
36 0.00000000 4.50313604 -0.03303831 -54.60129400 59.80976144
37 0.00000000 -1.42534017 -1.04473778 26.73898388 -28.50181946
38 0.00000000 -2.89527056 -0.85512525 31.86599796 -37.34408675
39 0.00000000 -1.19358723 -0.32770163 15.49024107 -16.62574747
40 -0.03911621 0.00000000 0.00000000 0.00000000 0.00000000
41 0.88159429 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.06054693 -1.94391540 -0.02371724 0.89974858
43 0.26451380 0.00000000 0.00000000 0.00000000 0.00000000
44 -5.96156608 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.88003597 7.47281609 0.14730238 -3.16259988
46 -0.02548883 0.00000000 0.00000000 0.00000000 0.00000000
47 0.57446277 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47457649 1.57041468 0.05031537 1.46384726
49 0.00000000 -0.02996475 -0.22737192 -3.52522733 3.80518543
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00884796 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.02996475 -0.22737192 -3.52522733 3.80518543
53 -0.19941371 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.63815233 -1.43033591 -3.61109768 3.31973725
55 0.00000000 0.09055325 -0.35324519 -3.25308077 3.74750021
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00738967 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.09055325 -0.35324519 -3.25308077 3.74750021
59 -0.16654703 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.90320791 -3.81039020 -3.35098554 3.06575771
61 -0.14265789 0.00000000 0.00000000 0.00000000 0.00000000
62 1.43788060 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.48182406 -1.19164024 -0.11038993 0.59147325
64 -0.06379855 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.08484901 0.00000000 0.00000000 0.00000000 0.00000000
67 3.21519876 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.48182406 -1.19164024 -0.11038993 0.59147325
69 1.91231216 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.11807994 -0.14727005 -0.05506252 2.23240619
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69626377 0.51521689 0.10229818 0.21462828 0.00000000
2 -0.02784818 0.05945000 0.19778215 -0.30363479 0.00000000
3 -0.07273121 -0.52611102 -1.73060841 1.95824033 0.00000000
4 -0.05744666 1.54889785 1.13317518 -2.60403881 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.46861148
6 0.00000000 0.00000000 0.00000000 0.00000000 0.06179760
7 0.00590521 0.02576278 -0.02185339 -0.12558959 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.68345930
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.22200427
10 -0.00313691 -0.10699302 0.06192216 0.41982566 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.86425813
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11397305
13 0.02559577 0.05125922 -0.02805579 -0.45415887 0.00000000
14 0.00104821 0.00479837 0.01639327 -0.01257812 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00510838
17 0.00104821 0.00479837 0.01639327 -0.01257812 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00067366
19 0.00189589 0.00630781 0.01676942 -0.01840389 0.00000000
20 -0.00037415 0.05869697 0.20497470 -0.20578845 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00877676
23 -0.00037415 0.05869697 0.20497470 -0.20578845 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115743
25 0.00449484 0.08425346 0.18240654 -0.31012198 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.67973668
27 0.00000000 0.00000000 0.00000000 0.00000000 0.04008800
28 0.00225306 0.01815679 -0.01137865 -0.07835820 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.30398748
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30931641
32 0.00000000 0.00000000 0.00000000 0.00000000 0.08963950
33 0.00225306 0.01815679 -0.01137865 -0.07835820 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.04079075
35 0.00567198 0.05292305 -0.03064782 -0.21986986 0.00000000
36 0.69626721 -0.51521485 0.10229806 -0.21462811 0.00000000
37 -0.02784803 -0.05944994 0.19778269 0.30363374 0.00000000
38 -0.07273066 0.52610789 -1.73061338 -1.95823446 0.00000000
39 -0.05744619 -1.54889554 1.13318449 2.60403596 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.46861195
41 0.00000000 0.00000000 0.00000000 0.00000000 0.06179766
42 -0.00590519 0.02576265 0.02185311 -0.12558990 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 -0.22200448
45 0.00313690 -0.10699264 -0.06192120 0.41982664 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.86425957
47 0.00000000 0.00000000 0.00000000 0.00000000 0.11397324
48 -0.02559573 0.05125876 0.02805502 -0.45415961 0.00000000
49 0.00104821 -0.00479834 0.01639331 0.01257806 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00510837
52 0.00104821 -0.00479834 0.01639331 0.01257806 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00067366
54 0.00189588 -0.00630778 0.01676947 0.01840383 0.00000000
55 -0.00037415 -0.05869667 0.20497520 0.20578767 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00877674
58 -0.00037415 -0.05869667 0.20497520 0.20578767 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00115742
60 0.00449484 -0.08425316 0.18240726 0.31012131 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.67973734
62 0.00000000 0.00000000 0.00000000 0.00000000 0.04008804
63 -0.00225306 0.01815671 0.01137847 -0.07835839 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30398778
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30931671
67 0.00000000 0.00000000 0.00000000 0.00000000 0.08963958
68 -0.00225306 0.01815671 0.01137847 -0.07835839 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.04079079
70 -0.00567197 0.05292288 0.03064732 -0.21987030 0.00000000
6 7 8 9 10
1 0.00000000 0.16788957 0.00000000 0.00000000 0.35996190
2 0.00000000 0.10563417 0.00000000 0.00000000 -0.04787856
3 0.00000000 -1.14944412 0.00000000 0.00000000 5.17606598
4 0.00000000 0.41567929 0.00000000 0.00000000 1.03391868
5 0.06179760 0.00000000 0.00985889 0.64848411 0.00000000
6 0.46861148 0.00000000 -0.64848411 0.00985889 0.00000000
7 0.00000000 0.63521317 0.00000000 0.00000000 0.48865486
8 -0.22200427 0.00000000 -0.03618131 -2.37988359 0.00000000
9 -1.68345930 0.00000000 2.37988359 -0.03618131 0.00000000
10 0.00000000 -2.26580460 0.00000000 0.00000000 -1.73997337
11 0.11397305 0.00000000 0.02441895 1.60619563 0.00000000
12 0.86425813 0.00000000 -1.60619563 0.02441895 0.00000000
13 0.00000000 1.28963502 0.00000000 0.00000000 4.57910344
14 0.00000000 0.00538970 0.00000000 0.00000000 0.01232519
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00067366 0.00000000 -0.00011372 -0.00747994 0.00000000
17 0.00000000 0.00538970 0.00000000 0.00000000 0.01232519
18 0.00510838 0.00000000 0.00747994 -0.00011372 0.00000000
19 0.00000000 -0.00118563 0.00000000 0.00000000 -0.01305731
20 0.00000000 0.06195815 0.00000000 0.00000000 -0.15395732
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00115743 0.00000000 0.00038263 0.02516820 0.00000000
23 0.00000000 0.06195815 0.00000000 0.00000000 -0.15395732
24 -0.00877676 0.00000000 -0.02516820 0.00038263 0.00000000
25 0.00000000 0.09711122 0.00000000 0.00000000 0.57858759
26 0.08963950 0.00000000 0.01428345 0.93951719 0.00000000
27 0.30398748 0.00000000 -0.42016486 0.00638776 0.00000000
28 0.00000000 0.41279375 0.00000000 0.00000000 0.30420593
29 0.04008800 0.00000000 0.00638776 0.42016486 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.04079075 0.00000000 0.00641937 0.42224455 0.00000000
32 0.67973668 0.00000000 -0.93951719 0.01428345 0.00000000
33 0.00000000 0.41279375 0.00000000 0.00000000 0.30420593
34 0.30931641 0.00000000 -0.42224455 0.00641937 0.00000000
35 0.00000000 0.90553592 0.00000000 0.00000000 0.85409009
36 0.00000000 0.16789000 0.00000000 0.00000000 -0.35996464
37 0.00000000 0.10563398 0.00000000 0.00000000 0.04787704
38 0.00000000 -1.14944151 0.00000000 0.00000000 -5.17605937
39 0.00000000 0.41567886 0.00000000 0.00000000 -1.03391921
40 0.06179766 0.00000000 -0.00985888 -0.64848339 0.00000000
41 0.46861195 0.00000000 0.64848339 -0.00985888 0.00000000
42 0.00000000 -0.63521322 0.00000000 0.00000000 0.48865419
43 -0.22200448 0.00000000 0.03618127 2.37988091 0.00000000
44 -1.68346092 0.00000000 -2.37988091 0.03618127 0.00000000
45 0.00000000 2.26580472 0.00000000 0.00000000 -1.73997089
46 0.11397324 0.00000000 -0.02441893 -1.60619455 0.00000000
47 0.86425957 0.00000000 1.60619455 -0.02441893 0.00000000
48 0.00000000 -1.28963623 0.00000000 0.00000000 4.57910238
49 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00067366 0.00000000 -0.00011372 -0.00747994 0.00000000
52 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232525
53 -0.00510837 0.00000000 0.00747994 -0.00011372 0.00000000
54 0.00000000 -0.00118564 0.00000000 0.00000000 0.01305723
55 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00115742 0.00000000 0.00038263 0.02516817 0.00000000
58 0.00000000 0.06195801 0.00000000 0.00000000 0.15395622
59 0.00877674 0.00000000 -0.02516817 0.00038263 0.00000000
60 0.00000000 0.09711117 0.00000000 0.00000000 -0.57858849
61 0.08963958 0.00000000 -0.01428344 -0.93951613 0.00000000
62 0.30398778 0.00000000 0.42016439 -0.00638775 0.00000000
63 0.00000000 -0.41279378 0.00000000 0.00000000 0.30420549
64 0.04008804 0.00000000 -0.00638775 -0.42016439 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.04079079 0.00000000 -0.00641937 -0.42224408 0.00000000
67 0.67973734 0.00000000 0.93951613 -0.01428344 0.00000000
68 0.00000000 -0.41279378 0.00000000 0.00000000 0.30420549
69 0.30931671 0.00000000 0.42224408 -0.00641937 0.00000000
70 0.00000000 -0.90553599 0.00000000 0.00000000 0.85408911
11 12 13 14 15
1 -1.95553252 1.90856701 0.00000000 0.00000000 -0.41483837
2 -0.94139200 1.32897841 0.00000000 0.00000000 -0.27627933
3 4.38258304 -7.93216937 0.00000000 0.00000000 1.23201144
4 -0.28376876 1.02428341 0.00000000 0.00000000 -0.16954767
5 0.00000000 0.00000000 1.39948949 0.33500310 0.00000000
6 0.00000000 0.00000000 -0.33500310 1.39948949 0.00000000
7 0.26037279 0.08001391 0.00000000 0.00000000 -1.53145829
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69 0.00000000 0.00000000 -0.00201353 -0.01547683 0.00000000
70 -3.56398351 2.12480964 0.00000000 0.00000000 1.31756254
61 62 63 64 65
1 0.00000000 0.00000000 -8.51533773 -1.90560157 0.00000000
2 0.00000000 0.00000000 2.21352545 -3.04430503 0.00000000
3 0.00000000 0.00000000 5.42088658 0.77703390 0.00000000
4 0.00000000 0.00000000 2.32774491 0.58205093 0.00000000
5 -0.87637083 0.18504256 0.00000000 0.00000000 -0.88154152
6 0.18504256 0.87637083 0.00000000 0.00000000 -0.04028791
7 0.00000000 0.00000000 1.02479962 5.58816388 0.00000000
8 5.98817535 -1.26438177 0.00000000 0.00000000 5.96120924
9 -1.26438177 -5.98817535 0.00000000 0.00000000 0.27243716
10 0.00000000 0.00000000 -4.72746026 -23.76091989 0.00000000
11 -0.40583027 0.08568961 0.00000000 0.00000000 -0.57442838
12 0.08568961 0.40583027 0.00000000 0.00000000 -0.02625233
13 0.00000000 0.00000000 0.28192785 -0.33378031 0.00000000
14 0.00000000 0.00000000 0.39243541 0.24935774 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.06969465 -0.01471578 0.00000000 0.00000000 -0.19940177
17 0.00000000 0.00000000 0.39243541 0.24935774 0.00000000
18 -0.01471578 -0.06969465 0.00000000 0.00000000 -0.00911299
19 0.00000000 0.00000000 0.38430510 0.18290978 0.00000000
20 0.00000000 0.00000000 -0.49433555 -0.39848753 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.04529766 0.00956444 0.00000000 0.00000000 -0.16653706
23 0.00000000 0.00000000 -0.49433555 -0.39848753 0.00000000
24 0.00956444 0.04529766 0.00000000 0.00000000 -0.00761102
25 0.00000000 0.00000000 -0.81542050 -4.83722518 0.00000000
26 -3.41486677 0.72103688 0.00000000 0.00000000 -3.21500631
27 0.32245750 1.52717484 0.00000000 0.00000000 -0.06570960
28 0.00000000 0.00000000 1.33660635 4.63612783 0.00000000
29 -1.52717484 0.32245750 0.00000000 0.00000000 -1.43779453
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.47973807 0.31244139 0.00000000 0.00000000 -1.91219770
32 0.72103688 3.41486677 0.00000000 0.00000000 -0.14693113
33 0.00000000 0.00000000 1.33660635 4.63612783 0.00000000
34 0.31244139 1.47973807 0.00000000 0.00000000 -0.08739061
35 0.00000000 0.00000000 2.29783368 8.39102084 0.00000000
36 0.00000000 0.00000000 -8.51533343 1.90559033 0.00000000
37 0.00000000 0.00000000 2.21352016 3.04430800 0.00000000
38 0.00000000 0.00000000 5.42088204 -0.77702677 0.00000000
39 0.00000000 0.00000000 2.32774411 -0.58204785 0.00000000
40 -0.87637148 0.18504270 0.00000000 0.00000000 0.88154085
41 0.18504270 0.87637148 0.00000000 0.00000000 0.04028788
42 0.00000000 0.00000000 -1.02480731 5.58816250 0.00000000
43 5.98817979 -1.26438271 0.00000000 0.00000000 -5.96120440
44 -1.26438271 -5.98817979 0.00000000 0.00000000 -0.27243694
45 0.00000000 0.00000000 4.72749354 -23.76091371 0.00000000
46 -0.40583071 0.08568970 0.00000000 0.00000000 0.57442806
47 0.08568970 0.40583071 0.00000000 0.00000000 0.02625232
48 0.00000000 0.00000000 -0.28192718 -0.33378064 0.00000000
49 0.00000000 0.00000000 0.39243528 -0.24935724 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.06969442 0.01471573 0.00000000 0.00000000 -0.19940181
52 0.00000000 0.00000000 0.39243528 -0.24935724 0.00000000
53 0.01471573 0.06969442 0.00000000 0.00000000 -0.00911299
54 0.00000000 0.00000000 0.38430550 -0.18290922 0.00000000
55 0.00000000 0.00000000 -0.49433542 0.39848691 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.04529784 -0.00956448 0.00000000 0.00000000 -0.16653704
58 0.00000000 0.00000000 -0.49433542 0.39848691 0.00000000
59 -0.00956448 -0.04529784 0.00000000 0.00000000 -0.00761102
60 0.00000000 0.00000000 -0.81542637 4.83722405 0.00000000
61 -3.41486913 0.72103738 0.00000000 0.00000000 3.21500354
62 0.32245772 1.52717590 0.00000000 0.00000000 0.06570954
63 0.00000000 0.00000000 -1.33661300 4.63612605 0.00000000
64 -1.52717590 0.32245772 0.00000000 0.00000000 1.43779329
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.47973965 0.31244173 0.00000000 0.00000000 1.91219650
67 0.72103738 3.41486913 0.00000000 0.00000000 0.14693100
68 0.00000000 0.00000000 -1.33661300 4.63612605 0.00000000
69 0.31244173 1.47973965 0.00000000 0.00000000 0.08739055
70 0.00000000 0.00000000 -2.29784611 8.39101789 0.00000000
66 67 68 69 70
1 0.00000000 4.50313604 0.03303831 -54.60129400 -59.80976144
2 0.00000000 -1.42534017 1.04473778 26.73898388 28.50181946
3 0.00000000 -2.89527056 0.85512525 31.86599795 37.34408675
4 0.00000000 -1.19358723 0.32770163 15.49024107 16.62574747
5 0.04028791 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.88154152 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.06054693 -1.94391540 0.02371724 0.89974858
8 -0.27243716 0.00000000 0.00000000 0.00000000 0.00000000
9 5.96120924 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -2.88003597 7.47281609 -0.14730238 -3.16259988
11 0.02625233 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.57442838 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.47457649 1.57041468 -0.05031537 1.46384726
14 0.00000000 -0.02996475 0.22737192 -3.52522733 -3.80518543
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00911299 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.02996475 0.22737192 -3.52522733 -3.80518543
18 -0.19940177 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.63815233 1.43033591 -3.61109768 -3.31973725
20 0.00000000 0.09055325 0.35324519 -3.25308076 -3.74750021
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00761102 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.09055325 0.35324519 -3.25308076 -3.74750021
24 -0.16653706 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.90320791 3.81039020 -3.35098554 -3.06575771
26 0.14693113 0.00000000 0.00000000 0.00000000 0.00000000
27 -1.43779453 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.48182406 -1.19164024 0.11038993 0.59147325
29 0.06570960 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.08739061 0.00000000 0.00000000 0.00000000 0.00000000
32 -3.21500631 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.48182406 -1.19164024 0.11038993 0.59147325
34 -1.91219770 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.11807993 -0.14727005 0.05506252 2.23240619
36 0.00000000 4.50313507 -0.03303869 -54.60129506 59.80976044
37 0.00000000 -1.42534007 -1.04473769 26.73898439 -28.50181898
38 0.00000000 -2.89526996 -0.85512503 31.86599862 -37.34408617
39 0.00000000 -1.19358702 -0.32770153 15.49024136 -16.62574719
40 -0.04028788 0.00000000 0.00000000 0.00000000 0.00000000
41 0.88154085 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.06054692 -1.94391542 -0.02371725 0.89974858
43 0.27243694 0.00000000 0.00000000 0.00000000 0.00000000
44 -5.96120440 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.88003565 7.47281622 0.14730244 -3.16259988
46 -0.02625232 0.00000000 0.00000000 0.00000000 0.00000000
47 0.57442806 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47457638 1.57041468 0.05031534 1.46384726
49 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00911299 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537
53 -0.19940181 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.63815230 -1.43033588 -3.61109774 3.31973719
55 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00761102 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015
59 -0.16653704 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.90320771 -3.81039022 -3.35098560 3.06575765
61 -0.14693100 0.00000000 0.00000000 0.00000000 0.00000000
62 1.43779329 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325
64 -0.06570954 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.08739055 0.00000000 0.00000000 0.00000000 0.00000000
67 3.21500354 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325
69 1.91219650 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.11807962 -0.14727013 -0.05506256 2.23240619
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50528522
2 0.09407979
3 0.22948663
4 0.38693830
5 0.44051552
6 0.44051552
7 0.67709347
8 0.70932028
9 0.70932028
10 1.01548358
11 1.12087362
12 1.25758235
13 1.71587057
14 1.71587057
15 1.85241090
16 1.92048249
17 1.92048249
18 2.06990858
19 2.06990858
20 2.20919713
21 2.20919713
22 2.38561847
23 2.38561847
24 2.43791268
25 2.93289831
26 3.07415610
27 3.07415610
28 3.18408567
29 3.21132706
30 4.33469504
31 4.40475284
32 4.40475284
33 4.41817845
34 4.61846568
35 4.61846568
36 5.58100382
37 5.63664323
38 5.63664323
39 5.88790003
40 5.88790003
41 6.16522092
42 6.16522092
43 6.29657372
44 6.29657372
45 7.19186886
46 7.19186886
47 7.27176874
48 8.10350533
49 8.10350533
50 8.27949749
51 8.27949749
52 8.28238288
53 8.28238288
54 8.42223041
55 8.42223041
56 8.66239787
57 8.98967263
58 9.07947101
59 9.07947101
60 9.54404598
61 9.71297786
62 9.71297786
63 9.75518668
64 9.86423713
65 9.94905082
66 9.94905082
67 10.59460310
68 12.40482248
69 22.55429701
70 25.81276220
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.50528522
2 0.09407979
3 0.22948663
4 0.38693830
5 0.44051552
6 0.44051552
7 0.67709347
8 0.70932028
9 0.70932028
10 1.01548358
11 1.12087362
12 1.25758235
13 1.71587057
14 1.71587057
15 1.85241090
16 1.92048249
17 1.92048249
18 2.06990858
19 2.06990858
20 2.20919713
21 2.20919713
22 2.38561847
23 2.38561847
24 2.43791268
25 2.93289831
26 3.07415610
27 3.07415610
28 3.18408567
29 3.21132706
30 4.33469504
31 4.40475284
32 4.40475284
33 4.41817845
34 4.61846568
35 4.61846568
36 5.58100382
37 5.63664323
38 5.63664323
39 5.88790003
40 5.88790003
41 6.16522092
42 6.16522092
43 6.29657372
44 6.29657372
45 7.19186886
46 7.19186886
47 7.27176874
48 8.10350533
49 8.10350533
50 8.27949749
51 8.27949749
52 8.28238288
53 8.28238288
54 8.42223041
55 8.42223041
56 8.66239787
57 8.98967263
58 9.07947101
59 9.07947101
60 9.54404598
61 9.71297786
62 9.71297786
63 9.75518668
64 9.86423713
65 9.94905082
66 9.94905082
67 10.59460310
68 12.40482248
69 22.55429701
70 25.81276220
Total CPU time for UHF = 11.270 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.182 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.188168 | 5.120317 |
| 2 | 0.384166 | 10.453679 |
| 3 | 0.428353 | 11.656068 |
| 4 | 0.515400 | 14.024740 |
| 5 | 0.527053 | 14.341841 |
| 6 | 0.527053 | 14.341841 |
| 7 | 0.559280 | 15.218779 |
| 8 | 0.650655 | 17.705222 |
| 9 | 0.650655 | 17.705222 |
| 10 | 0.663344 | 18.050521 |
| 11 | 0.806551 | 21.947359 |
| 12 | 0.848401 | 23.086172 |
| 13 | 0.848401 | 23.086172 |
| 14 | 0.872383 | 23.738761 |
| 15 | 0.893871 | 24.323478 |
| 16 | 0.893871 | 24.323478 |
| 17 | 1.170925 | 31.862496 |
| 18 | 1.201320 | 32.689575 |
| 19 | 1.210856 | 32.949068 |
| 20 | 1.297354 | 35.302792 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.678575 2.817615 0.721620
3 0.000000 -0.000000 0.000004 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 -0.905826 0.979130 0.000000 1.779216 0.771770
9 -0.979130 -0.905826 -0.000000 1.779216 0.771770
10 -0.000000 -0.000000 0.603023 0.363637 0.160811
11 0.000000 -0.000000 -0.000002 0.000000 0.000000
12 0.000000 0.000001 -0.000000 0.000000 0.000000
13 0.000001 -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 0.037590 0.001413 0.001141
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.120317 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.642147
1A -> 4A = 0.288554
1B -> 2B = -0.642147
1B -> 4B = -0.288554
-------------------------------------------------------------
Excitation n. 2: 10.453679 eV f = 0.7216 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = 0.706740
1B -> 2B = -0.706740
-------------------------------------------------------------
Excitation n. 3: 11.656068 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = 0.699404
1B -> 3B = -0.699404
-------------------------------------------------------------
Excitation n. 4: 14.024740 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = -0.706890
1B -> 3B = -0.706890
-------------------------------------------------------------
Excitation n. 5: 14.341841 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.563018
1A -> 6A = -0.423913
1B -> 5B = 0.352777
1B -> 6B = -0.610114
-------------------------------------------------------------
Excitation n. 6: 14.341841 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.423913
1A -> 6A = -0.563018
1B -> 5B = 0.610114
1B -> 6B = 0.352777
-------------------------------------------------------------
Excitation n. 7: 15.218779 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = 0.295476
1A -> 4A = 0.634420
1B -> 2B = 0.295476
1B -> 4B = -0.634420
-------------------------------------------------------------
Excitation n. 8: 17.705222 eV f = 0.7718 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = 0.514174
1A -> 6A = 0.485302
1B -> 5B = 0.543874
1B -> 6B = 0.451767
-------------------------------------------------------------
Excitation n. 9: 17.705222 eV f = 0.7718 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.485302
1A -> 6A = 0.514174
1B -> 5B = 0.451767
1B -> 6B = -0.543874
-------------------------------------------------------------
Excitation n. 10: 18.050521 eV f = 0.1608 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.706545
1B -> 4B = -0.706545
-------------------------------------------------------------
Excitation n. 11: 21.947359 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.701232
1B -> 7B = 0.701232
-------------------------------------------------------------
Excitation n. 12: 23.086172 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.651927
1A -> 9A = -0.270284
1B -> 8B = 0.691669
1B -> 9B = -0.140198
-------------------------------------------------------------
Excitation n. 13: 23.086172 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.270284
1A -> 9A = -0.651927
1B -> 8B = -0.140198
1B -> 9B = -0.691669
-------------------------------------------------------------
Excitation n. 14: 23.738761 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.705290
1B -> 7B = -0.705290
-------------------------------------------------------------
Excitation n. 15: 24.323478 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.619204
1A -> 9A = 0.340706
1B -> 8B = -0.542342
1B -> 9B = -0.453166
-------------------------------------------------------------
Excitation n. 16: 24.323478 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.340706
1A -> 9A = 0.619204
1B -> 8B = 0.453166
1B -> 9B = -0.542342
-------------------------------------------------------------
Excitation n. 17: 31.862496 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = -0.695412
1B -> 10B = -0.695412
-------------------------------------------------------------
Excitation n. 18: 32.689575 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.700063
1B -> 11B = -0.700063
-------------------------------------------------------------
Excitation n. 19: 32.949068 eV f = 0.0011 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = -0.705881
1B -> 10B = 0.705881
-------------------------------------------------------------
Excitation n. 20: 35.302792 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.705268
1B -> 11B = -0.705268
Thomas-Reiche-Kuhn sum rule = 2.427113
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 27.573 seconds
Reference in New Issue Copy Permalink