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sfBSE/output/H2/CIS/h2_cis_quack_68.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
206 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.577287 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 7.2754455830
------------------
Nuclear repulsion energy = 0.1374486261
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.717 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7777334691 | -0.3865904878 | 1.000000 |
| 2 | -0.8700118313 | -0.4214873176 | 0.098354 |
| 3 | -0.9736894818 | -0.5473106388 | 0.060798 |
| 4 | -0.9969804440 | -0.5982743679 | 0.017754 |
| 5 | -0.9995606886 | -0.6147972097 | 0.006569 |
| 6 | -0.9998563185 | -0.6209677467 | 0.002645 |
| 7 | -0.9998947779 | -0.6233819456 | 0.001056 |
| 8 | -0.9999002417 | -0.6243348515 | 0.000420 |
| 9 | -0.9999010546 | -0.6247111845 | 0.000166 |
| 10 | -0.9999011781 | -0.6248596792 | 0.000066 |
| 11 | -0.9999011971 | -0.6249182178 | 0.000026 |
| 12 | -0.9999012000 | -0.6249412773 | 0.000010 |
| 13 | -0.9999012005 | -0.6249503559 | 0.000004 |
| 14 | -0.9999012005 | -0.6249539288 | 0.000002 |
| 15 | -0.9999012006 | -0.6249553345 | 0.000001 |
| 16 | -0.9999012006 | -0.6249558875 | 0.000000 |
| 17 | -0.9999012006 | -0.6249561050 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2748209498 au
One-electron a energy: -0.6374104749 au
One-electron b energy: -0.6374104749 au
Kinetic energy: 0.9997694369 au
Kinetic a energy: 0.4998847185 au
Kinetic b energy: 0.4998847185 au
Potential energy: -2.2745903867 au
Potential a energy: -1.1372951934 au
Potential b energy: -1.1372951934 au
-------------------------------------------------
Two-electron energy: 0.1374711231 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.1374711231 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.7624272281 au
Hartree aa energy: 0.3124780525 au
Hartree ab energy: 0.1374711231 au
Hartree bb energy: 0.3124780525 au
Exchange energy: -0.6249561050 au
Exchange a energy: -0.3124780525 au
Exchange b energy: -0.3124780525 au
-------------------------------------------------
Electronic energy: -1.1373498267 au
Nuclear repulsion: 0.1374486261 au
UHF energy: -0.9999012006 au
-------------------------------------------------
UHF HOMO a energy: -13.604043 eV
UHF LUMO a energy: 1.239803 eV
UHF HOMOa-LUMOa gap: 14.843845 eV
-------------------------------------------------
UHF HOMO b energy: -13.604043 eV
UHF LUMO b energy: 1.239803 eV
UHF HOMOb-LUMOb gap : 14.843845 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235704
<S**2> (exact) : 0.000000
<S**2> : 0.999593
-------------------------------------------------
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 -0.00309379 0.72315296 -0.11739148 -0.02188390 0.00000000
2 0.00015388 0.02123339 0.02908697 0.35180277 0.00000000
3 0.00248163 -0.78453241 -0.18725221 -2.91456200 0.00000000
4 -0.00076768 0.87288375 0.03353865 1.77171425 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02361534
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01492288
7 0.00017567 0.00123829 0.07875105 -0.01171427 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08598634
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.05433602
10 -0.00075190 -0.00449286 -0.28646300 0.04266800 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.04088679
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02583696
13 0.00009141 0.00207871 0.13594307 -0.02703055 0.00000000
14 -0.00002842 0.00896193 0.00195550 0.02495321 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005528
17 -0.00002842 0.00896193 0.00195550 0.02495321 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003493
19 -0.00006536 0.00893953 0.00099193 0.02510918 0.00000000
20 -0.00031215 0.07962560 0.01988296 0.31912028 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00022338
23 -0.00031215 0.07962560 0.01988296 0.31912028 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00014116
25 -0.00021562 0.07973647 0.02465693 0.31820600 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03472160
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00981235
28 0.00012208 0.00081058 0.05160539 -0.00749143 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01552797
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01553960
32 0.00000000 0.00000000 0.00000000 0.00000000 0.02194108
33 0.00012208 0.00081058 0.05160539 -0.00749143 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00981970
35 0.00028388 0.00181681 0.11557171 -0.01677586 0.00000000
36 -1.01080266 -0.03384868 0.06130469 -0.05885204 0.00000000
37 0.00495956 0.00827757 0.23171511 -0.06010798 0.00000000
38 0.00755836 -0.11387410 -2.51366920 0.59085561 0.00000000
39 0.00271501 0.08046855 1.94922491 -0.46290224 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.61780091
41 0.00000000 0.00000000 0.00000000 0.00000000 0.39039741
42 -0.00001298 -0.02203344 -0.00152864 -0.18753498 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.23012308
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.40924733
45 0.00004756 0.07910763 0.00554171 0.67714819 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 1.26540850
47 0.00000000 0.00000000 0.00000000 0.00000000 0.79963010
48 -0.00000650 -0.04046180 -0.00233338 -0.36233032 0.00000000
49 -0.00071950 0.00130448 0.02322779 -0.00472344 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000139
52 -0.00071950 0.00130448 0.02322779 -0.00472344 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000088
54 -0.00071937 0.00098294 0.02320631 -0.00598699 0.00000000
55 -0.00093627 0.01154733 0.26626784 -0.06521013 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000510
58 -0.00093627 0.01154733 0.26626784 -0.06521013 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000322
60 -0.00093761 0.01336484 0.26635181 -0.05869549 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.89907965
62 0.00000000 0.00000000 0.00000000 0.00000000 0.25408063
63 -0.00000905 -0.01438851 -0.00101014 -0.12232241 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40208064
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40208103
67 0.00000000 0.00000000 0.00000000 0.00000000 0.56814155
68 -0.00000905 -0.01438851 -0.00101014 -0.12232241 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.25408087
70 -0.00002008 -0.03224332 -0.00226372 -0.27378148 0.00000000
6 7 8 9 10
1 0.00000000 0.05866587 0.00000000 0.00000000 -0.05169653
2 0.00000000 -0.08903482 0.00000000 0.00000000 0.03721496
3 0.00000000 0.73790540 0.00000000 0.00000000 -0.28141661
4 0.00000000 -0.58073968 0.00000000 0.00000000 0.27918560
5 0.01492288 0.00000000 0.70579232 -0.36638498 0.00000000
6 -0.02361534 0.00000000 0.36638498 0.70579232 0.00000000
7 0.00000000 0.32190306 0.00000000 0.00000000 0.71400841
8 -0.05433602 0.00000000 -2.57070264 1.33448155 0.00000000
9 0.08598634 0.00000000 -1.33448155 -2.57070264 0.00000000
10 0.00000000 -1.17229473 0.00000000 0.00000000 -2.60062406
11 0.02583696 0.00000000 1.37551662 -0.71404663 0.00000000
12 -0.04088679 0.00000000 0.71404663 1.37551662 0.00000000
13 0.00000000 0.56740997 0.00000000 0.00000000 1.43068153
14 0.00000000 -0.00482447 0.00000000 0.00000000 0.00093574
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00003493 0.00000000 0.00000181 -0.00000094 0.00000000
17 0.00000000 -0.00482447 0.00000000 0.00000000 0.00093574
18 0.00005528 0.00000000 0.00000094 0.00000181 0.00000000
19 0.00000000 -0.00568547 0.00000000 0.00000000 0.00171105
20 0.00000000 -0.07222248 0.00000000 0.00000000 0.02409221
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00014116 0.00000000 -0.00000822 0.00000427 0.00000000
23 0.00000000 -0.07222248 0.00000000 0.00000000 0.02409221
24 -0.00022338 0.00000000 -0.00000427 -0.00000822 0.00000000
25 0.00000000 -0.06870323 0.00000000 0.00000000 0.02061469
26 0.02194108 0.00000000 1.02955846 -0.53445574 0.00000000
27 -0.01552797 0.00000000 0.23901587 0.46043254 0.00000000
28 0.00000000 0.21133604 0.00000000 0.00000000 0.46498608
29 0.00981235 0.00000000 0.46043254 -0.23901587 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00981970 0.00000000 0.46043231 -0.23901575 0.00000000
32 -0.03472160 0.00000000 0.53445574 1.02955846 0.00000000
33 0.00000000 0.21133604 0.00000000 0.00000000 0.46498608
34 -0.01553960 0.00000000 0.23901575 0.46043231 0.00000000
35 0.00000000 0.47274482 0.00000000 0.00000000 1.03958618
36 0.00000000 0.02224110 0.00000000 0.00000000 0.13236710
37 0.00000000 0.00819500 0.00000000 0.00000000 -0.00775569
38 0.00000000 -0.03464310 0.00000000 0.00000000 0.15937883
39 0.00000000 0.00771983 0.00000000 0.00000000 -0.36071176
40 0.39039741 0.00000000 -0.01536738 0.00797739 0.00000000
41 -0.61780091 0.00000000 -0.00797739 -0.01536738 0.00000000
42 0.00000000 -0.67013300 0.00000000 0.00000000 0.19582889
43 -1.40924733 0.00000000 0.05528978 -0.02870157 0.00000000
44 2.23012308 0.00000000 0.02870157 0.05528978 0.00000000
45 0.00000000 2.41932489 0.00000000 0.00000000 -0.70415115
46 0.79963010 0.00000000 -0.03792959 0.01968969 0.00000000
47 -1.26540850 0.00000000 -0.01968969 -0.03792959 0.00000000
48 0.00000000 -1.36414927 0.00000000 0.00000000 0.48760172
49 0.00000000 0.00008730 0.00000000 0.00000000 0.00067450
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000088 0.00000000 0.00006348 -0.00003295 0.00000000
52 0.00000000 0.00008730 0.00000000 0.00000000 0.00067450
53 -0.00000139 0.00000000 0.00003295 0.00006348 0.00000000
54 0.00000000 0.00036844 0.00000000 0.00000000 -0.00064840
55 0.00000000 0.00564271 0.00000000 0.00000000 -0.00360322
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000322 0.00000000 -0.00026850 0.00013938 0.00000000
58 0.00000000 0.00564271 0.00000000 0.00000000 -0.00360322
59 0.00000510 0.00000000 -0.00013938 -0.00026850 0.00000000
60 0.00000000 0.00395731 0.00000000 0.00000000 0.00228759
61 0.56814155 0.00000000 -0.02203948 0.01144095 0.00000000
62 -0.40208064 0.00000000 -0.00511655 -0.00985636 0.00000000
63 0.00000000 -0.43640652 0.00000000 0.00000000 0.12566765
64 0.25408063 0.00000000 -0.00985636 0.00511655 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.25408087 0.00000000 -0.00984287 0.00510955 0.00000000
67 -0.89907965 0.00000000 -0.01144095 -0.02203948 0.00000000
68 0.00000000 -0.43640652 0.00000000 0.00000000 0.12566765
69 -0.40208103 0.00000000 -0.00510955 -0.00984287 0.00000000
70 0.00000000 -0.97578239 0.00000000 0.00000000 0.28072487
11 12 13 14 15
1 -0.05002208 -2.99202441 0.10799587 0.00000000 0.00000000
2 -0.03795078 -1.28803608 0.11971211 0.00000000 0.00000000
3 0.22556675 6.69839057 -0.44105777 0.00000000 0.00000000
4 -0.14905439 -0.60012844 0.15824812 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.10286767 -0.01633642
6 0.00000000 0.00000000 0.00000000 0.01633642 -0.10286767
7 -0.00328358 0.01242082 -0.96004236 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.38710995 0.06147694
9 0.00000000 0.00000000 0.00000000 -0.06147694 0.38710995
10 0.00830945 -0.04615496 3.61207776 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.06799101 -0.01079765
12 0.00000000 0.00000000 0.00000000 0.01079765 -0.06799101
13 -0.10719596 -0.00550606 -0.63093098 0.00000000 0.00000000
14 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00033217 0.00005275
17 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00005275 0.00033217
19 -0.00422589 -0.06343433 0.00375559 0.00000000 0.00000000
20 -0.03399461 -1.00292479 0.05847223 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00202982 -0.00032236
23 -0.03399461 -1.00292479 0.05847223 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00032236 -0.00202982
25 -0.01041084 -0.99991256 0.03375612 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.15241123 -0.02420443
27 0.00000000 0.00000000 0.00000000 0.01082455 -0.06816037
28 -0.00095857 0.00855425 -0.63619339 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.06816037 -0.01082455
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.06818401 -0.01082830
32 0.00000000 0.00000000 0.00000000 0.02420443 -0.15241123
33 -0.00095857 0.00855425 -0.63619339 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.01082830 -0.06818401
35 -0.00143387 0.01921671 -1.42286964 0.00000000 0.00000000
36 2.89810884 -0.01575486 0.02762428 0.00000000 0.00000000
37 1.31515091 0.00763693 0.02205633 0.00000000 0.00000000
38 -6.79609096 -0.06267032 -0.09302133 0.00000000 0.00000000
39 0.74188093 0.11969305 0.02549652 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -2.22350167 -0.35311434
41 0.00000000 0.00000000 0.00000000 0.35311434 -2.22350167
42 0.01546703 0.03754033 2.05101995 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 8.44322478 1.34086867
44 0.00000000 0.00000000 0.00000000 -1.34086867 8.44322478
45 -0.05823259 -0.14592913 -7.78388329 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.61190724 -0.25598702
47 0.00000000 0.00000000 0.00000000 0.25598702 -1.61190724
48 -0.00771603 -0.05623635 1.48306646 0.00000000 0.00000000
49 0.06029277 -0.00184695 0.00080970 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00001849 -0.00000294
52 0.06029277 -0.00184695 0.00080970 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000294 -0.00001849
54 0.06102643 0.00319641 -0.00012410 0.00000000 0.00000000
55 0.97287003 0.01266226 0.00842685 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00012299 0.00001953
58 0.97287003 0.01266226 0.00842685 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00001953 0.00012299
60 0.96898982 -0.01562094 0.01508842 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -3.28587539 -0.52182993
62 0.00000000 0.00000000 0.00000000 0.23336944 -1.46948815
63 0.01067940 0.02594595 1.35606272 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.46948815 -0.23336944
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.46948939 -0.23336964
67 0.00000000 0.00000000 0.00000000 0.52182993 -3.28587539
68 0.01067940 0.02594595 1.35606272 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.23336964 -1.46948939
70 0.02399951 0.05878222 3.03219330 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 -0.05272667 0.00000000 0.00000000
2 0.00000000 0.00000000 -0.09086725 0.00000000 0.00000000
3 0.00000000 0.00000000 0.28709292 0.00000000 0.00000000
4 0.00000000 0.00000000 -0.12818748 0.00000000 0.00000000
5 -1.95580884 1.17949056 0.00000000 0.00000000 0.00000000
6 -1.17949056 -1.95580884 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -2.07295275 0.00000000 0.00000000
8 7.38865589 -4.45588019 0.00000000 0.00000000 0.00000000
9 4.45588019 7.38865589 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 7.84265236 0.00000000 0.00000000
11 -1.36661943 0.82416783 0.00000000 0.00000000 0.00000000
12 -0.82416783 -1.36661943 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -1.48498437 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00306493 0.00000280 -0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000001 0.00000324
16 -0.00001391 0.00000839 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00306493 -0.00000280 0.00000001
18 -0.00000839 -0.00001391 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.00511141 0.00000000 0.00000000
20 0.00000000 0.00000000 -0.04672854 -0.00001964 0.00000005
21 0.00000000 0.00000000 0.00000000 -0.00000006 -0.00002267
22 0.00008304 -0.00005008 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.04672854 0.00001964 -0.00000005
24 0.00005008 0.00008304 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00673794 0.00000000 0.00000000
26 -2.88737687 1.74129173 0.00000000 0.00000000 0.00000000
27 -0.77872934 -1.29127419 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -1.36684038 -0.00000004 0.00000000
29 -1.29127419 0.77872934 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000004
31 -1.29127345 0.77872889 0.00000000 0.00000000 0.00000000
32 -1.74129173 -2.88737687 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -1.36684038 0.00000004 0.00000000
34 -0.77872889 -1.29127345 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -3.05593662 0.00000000 0.00000000
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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70 0.00000000 0.00000000 0.00000000 0.00000000 1.00420668
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33 0.00000011 0.00000098 0.00000000 0.00000000 0.00223664
34 0.00000000 0.00000000 -0.00000011 -0.00000524 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00527868
36 0.00000000 0.00000000 0.00000000 0.00000000 0.22245422
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10304258
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06025266
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09314642
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00860865
43 0.00000000 0.00000000 0.00147044 -0.00003081 0.00000000
44 0.00000000 0.00000000 0.00003081 0.00147044 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01949236
46 0.00000000 0.00000000 -0.00037123 0.00000778 0.00000000
47 0.00000000 0.00000000 -0.00000778 -0.00037123 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00497760
49 -0.00000056 -0.00000483 0.00000000 0.00000000 0.00717048
50 -0.00000558 0.00000065 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00015349 -0.00000322 0.00000000
52 0.00000056 0.00000483 0.00000000 0.00000000 0.00717048
53 0.00000000 0.00000000 0.00000322 0.00015349 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00326854
55 0.00000027 0.00000228 0.00000000 0.00000000 -0.00410386
56 0.00000264 -0.00000031 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00007270 0.00000152 0.00000000
58 -0.00000027 -0.00000228 0.00000000 0.00000000 -0.00410386
59 0.00000000 0.00000000 -0.00000152 -0.00007270 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00081556
61 0.00000000 0.00000000 -0.00048553 0.00001017 0.00000000
62 0.00000000 0.00000000 -0.00000455 -0.00021714 0.00000000
63 0.00000000 0.00000002 0.00000000 0.00000000 0.00291587
64 0.00000000 0.00000000 -0.00021714 0.00000455 0.00000000
65 0.00000002 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00021736 0.00000455 0.00000000
67 0.00000000 0.00000000 -0.00001017 -0.00048553 0.00000000
68 -0.00000000 -0.00000002 0.00000000 0.00000000 0.00291587
69 0.00000000 0.00000000 -0.00000455 -0.00021736 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00658656
56 57 58 59 60
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10551581
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.06788824
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8 0.00000000 0.00000000 0.00022185 0.00128541 0.00000000
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14 -0.00000030 -0.00000488 0.00000000 0.00000000 -0.00010064
15 -0.00000564 0.00000035 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 -0.00015224 0.00002628 0.00000000
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23 -0.00000015 -0.00000246 0.00000000 0.00000000 0.00023256
24 0.00000000 0.00000000 0.00007613 -0.00001314 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00502146
26 0.00000000 0.00000000 -0.00006785 -0.00039314 0.00000000
27 0.00000000 0.00000000 0.00017582 -0.00003034 0.00000000
28 0.00000000 0.00000003 0.00000000 0.00000000 -0.00246194
29 0.00000000 0.00000000 -0.00003034 -0.00017582 0.00000000
30 0.00000003 -0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.00003041 -0.00017622 0.00000000
32 0.00000000 0.00000000 0.00039314 -0.00006785 0.00000000
33 -0.00000000 -0.00000003 0.00000000 0.00000000 -0.00246194
34 0.00000000 0.00000000 0.00017622 -0.00003041 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00557323
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02609719
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01273627
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00404402
39 0.00000000 0.00000000 0.00000000 0.00000000 0.01377366
40 0.00000000 0.00000000 -0.00000078 -0.00000450 0.00000000
41 0.00000000 0.00000000 0.00000450 -0.00000078 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00564705
43 0.00000000 0.00000000 0.00000298 0.00001726 0.00000000
44 0.00000000 0.00000000 -0.00001726 0.00000298 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 0.01448640
46 0.00000000 0.00000000 -0.00000014 -0.00000080 0.00000000
47 0.00000000 0.00000000 0.00000080 -0.00000014 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00400315
49 0.06547274 1.05747542 0.00000000 0.00000000 0.61133419
50 1.22106743 -0.07560141 -0.00000000 -0.00000000 0.00000000
51 0.00000000 -0.00000001 0.20807451 1.20558124 0.00000000
52 -0.06547274 -1.05747542 -0.00000000 -0.00000000 0.61133419
53 -0.00000000 0.00000000 -1.20558124 0.20807451 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22381094
55 -0.03175409 -0.51287252 -0.00000000 -0.00000000 -0.29624697
56 -0.59221418 0.03666647 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000000 -0.10091552 -0.58470332 0.00000000
58 0.03175409 0.51287252 0.00000000 0.00000000 -0.29624697
59 0.00000000 -0.00000000 0.58470332 -0.10091552 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59430146
61 0.00000000 0.00000000 -0.00000146 -0.00000847 0.00000000
62 0.00000000 0.00000000 0.00000379 -0.00000065 0.00000000
63 -0.00000007 -0.00000108 0.00000000 0.00000000 -0.00225026
64 0.00000000 0.00000000 -0.00000065 -0.00000379 0.00000000
65 -0.00000125 0.00000008 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000105 -0.00000608 0.00000000
67 0.00000000 0.00000000 0.00000847 -0.00000146 0.00000000
68 0.00000007 0.00000108 0.00000000 0.00000000 -0.00225026
69 0.00000000 0.00000000 0.00000608 -0.00000105 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00530084
61 62 63 64 65
1 14.77750530 -0.19360090 0.00000000 0.00000000 -0.39956399
2 -3.34618798 0.03706681 0.00000000 0.00000000 0.08641356
3 -9.76636507 0.15021113 0.00000000 0.00000000 0.26447264
4 -3.91115070 0.02880983 0.00000000 0.00000000 0.12068022
5 0.00000000 0.00000000 1.12780435 -0.78610848 0.00000000
6 0.00000000 0.00000000 0.78610848 1.12780435 0.00000000
7 -0.03136444 0.97888360 0.00000000 0.00000000 0.78637643
8 0.00000000 0.00000000 -7.44827654 5.19163928 0.00000000
9 0.00000000 0.00000000 -5.19163928 -7.44827654 0.00000000
10 0.22441855 -6.58461663 0.00000000 0.00000000 -5.09544121
11 0.00000000 0.00000000 0.55146559 -0.38438562 0.00000000
12 0.00000000 0.00000000 0.38438562 0.55146559 0.00000000
13 -0.01411087 0.46795766 0.00000000 0.00000000 0.39724021
14 -0.58453736 0.00488240 0.00000000 0.00000000 0.02098835
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000652 -0.00000454 0.00000000
17 -0.58453736 0.00488240 0.00000000 0.00000000 0.02098835
18 0.00000000 0.00000000 0.00000454 0.00000652 0.00000000
19 -0.58565868 0.01516216 0.00000000 0.00000000 0.00863816
20 0.96654046 -0.01185064 0.00000000 0.00000000 -0.03190392
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00000521 0.00000363 0.00000000
23 0.96654046 -0.01185064 0.00000000 0.00000000 -0.03190392
24 0.00000000 0.00000000 -0.00000363 -0.00000521 0.00000000
25 0.96753226 -0.02106778 0.00000000 0.00000000 -0.02059018
26 0.00000000 0.00000000 4.17579599 -2.91063662 0.00000000
27 0.00000000 0.00000000 1.30167627 1.86747274 0.00000000
28 -0.05735907 1.65892185 0.00000000 0.00000000 1.27029586
29 0.00000000 0.00000000 1.86747274 -1.30167627 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 1.86747210 -1.30167582 0.00000000
32 0.00000000 0.00000000 2.91063662 4.17579599 0.00000000
33 -0.05735907 1.65892185 0.00000000 0.00000000 1.27029586
34 0.00000000 0.00000000 1.30167582 1.86747210 0.00000000
35 -0.12808211 3.70781058 0.00000000 0.00000000 2.84256522
36 0.19271903 9.68822762 0.00000000 0.00000000 -10.99855012
37 -0.05361758 -2.23160599 0.00000000 0.00000000 2.44729000
38 -0.09731085 -6.31570223 0.00000000 0.00000000 7.32086887
39 -0.08455586 -2.60062432 0.00000000 0.00000000 2.88308011
40 0.00000000 0.00000000 0.03758056 -0.02619461 0.00000000
41 0.00000000 0.00000000 0.02619461 0.03758056 0.00000000
42 -0.12187735 -0.23062680 0.00000000 0.00000000 -0.48714479
43 0.00000000 0.00000000 -0.26095328 0.18189111 0.00000000
44 0.00000000 0.00000000 -0.18189111 -0.26095328 0.00000000
45 0.99096760 1.62547749 0.00000000 0.00000000 3.34749156
46 0.00000000 0.00000000 0.01819537 -0.01268264 0.00000000
47 0.00000000 0.00000000 0.01268264 0.01819537 0.00000000
48 -0.04262031 -0.11146477 0.00000000 0.00000000 -0.23640738
49 -0.01207150 -0.37605613 0.00000000 0.00000000 0.44423673
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00021273 0.00014828 0.00000000
52 -0.01207150 -0.37605613 0.00000000 0.00000000 0.44423673
53 0.00000000 0.00000000 -0.00014828 -0.00021273 0.00000000
54 0.00570962 -0.37445600 0.00000000 0.00000000 0.44693961
55 0.01510406 0.61567569 0.00000000 0.00000000 -0.72404120
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00016756 -0.00011680 0.00000000
58 0.01510406 0.61567569 0.00000000 0.00000000 -0.72404120
59 0.00000000 0.00000000 0.00011680 0.00016756 0.00000000
60 -0.00058058 0.61452182 0.00000000 0.00000000 -0.72619444
61 0.00000000 0.00000000 0.14771965 -0.10296437 0.00000000
62 0.00000000 0.00000000 0.04604707 0.06606223 0.00000000
63 -0.26077844 -0.41270469 0.00000000 0.00000000 -0.84571868
64 0.00000000 0.00000000 0.06606223 -0.04604707 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.06603981 -0.04603143 0.00000000
67 0.00000000 0.00000000 0.10296437 0.14771965 0.00000000
68 -0.26077844 -0.41270469 0.00000000 0.00000000 -0.84571868
69 0.00000000 0.00000000 0.04603143 0.06603981 0.00000000
70 -0.58031050 -0.92272433 0.00000000 0.00000000 -1.89078938
66 67 68 69 70
1 0.00000000 0.00000000 -1.82196833 59.09377720 48.75857744
2 0.00000000 0.00000000 0.33505793 -28.65319076 -23.61500534
3 0.00000000 0.00000000 1.33795983 -34.79845132 -28.81125969
4 0.00000000 0.00000000 0.41569326 -16.65777887 -13.63775031
5 -0.05470116 0.00202415 0.00000000 0.00000000 0.00000000
6 0.00202415 0.05470116 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.60265832 -0.05413474 0.10586187
8 0.34827707 -0.01288760 0.00000000 0.00000000 0.00000000
9 -0.01288760 -0.34827707 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 3.76830088 0.20060733 -0.39404450
11 -0.02711613 0.00100340 0.00000000 0.00000000 0.00000000
12 0.00100340 0.02711613 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.30458940 -0.04987426 0.08887125
14 0.00000000 0.00000000 0.08679121 3.82792964 3.16167204
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00024705 -0.00000914 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.08679121 3.82792964 3.16167204
18 -0.00000914 -0.00024705 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.09519775 3.83466441 3.15150369
20 0.00000000 0.00000000 -0.13942390 3.57288093 2.94907026
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00019852 0.00000735 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.13942390 3.57288093 2.94907026
24 0.00000735 0.00019852 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.14669523 3.56123001 2.96647644
26 -0.19365678 0.00716605 0.00000000 0.00000000 0.00000000
27 0.00320475 0.08660595 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -0.93234071 -0.03850431 0.07714272
29 -0.08660595 0.00320475 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.08663325 0.00320576 0.00000000 0.00000000 0.00000000
32 0.00716605 0.19365678 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.93234071 -0.03850431 0.07714272
34 0.00320576 0.08663325 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -2.08596202 -0.08808656 0.17543120
36 0.00000000 0.00000000 2.56501086 48.65384487 -59.18327928
37 0.00000000 0.00000000 -0.52722689 -23.59568448 28.66947820
38 0.00000000 0.00000000 -1.77982556 -28.63109198 34.94742231
39 0.00000000 0.00000000 -0.63479900 -13.73547496 16.57846141
40 1.35602167 -0.05017804 0.00000000 0.00000000 0.00000000
41 -0.05017804 -1.35602167 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.25905396 0.07344966 0.09353823
43 -9.01999993 0.33377485 0.00000000 0.00000000 0.00000000
44 0.33377485 9.01999993 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 8.23112790 -0.27254185 -0.34837389
46 0.66704500 -0.02468324 0.00000000 0.00000000 0.00000000
47 -0.02468324 -0.66704500 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.62683028 0.06600220 0.07767251
49 0.00000000 0.00000000 -0.11180168 3.15085183 -3.83666839
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00001069 -0.00000040 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.11180168 3.15085183 -3.83666839
53 -0.00000040 -0.00001069 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.11857846 3.15942214 -3.82797012
55 0.00000000 0.00000000 0.17915716 2.94115187 -3.57895917
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000844 0.00000031 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.17915716 2.94115187 -3.57895917
59 0.00000031 0.00000844 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.18505390 2.92637269 -3.59381398
61 5.05993377 -0.18723710 0.00000000 0.00000000 0.00000000
62 -0.08373498 -2.26287117 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.05642553 0.05260410 0.06835229
64 2.26287117 -0.08373498 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 2.26287238 -0.08373502 0.00000000 0.00000000 0.00000000
67 -0.18723710 -5.05993377 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.05642553 0.05260410 0.06835229
69 -0.08373502 -2.26287238 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.59929622 0.12014219 0.15534057
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993935
2 0.04556191
3 0.24230792
4 0.35130692
5 0.47829800
6 0.47829800
7 0.48448314
8 0.54473443
9 0.54473443
10 0.56347412
11 1.12699598
12 1.22097654
13 1.81856052
14 1.82540986
15 1.82540986
16 1.89456892
17 1.89456892
18 1.92280618
19 2.06814698
20 2.06814698
21 2.06814949
22 2.06814949
23 2.07021551
24 2.11293354
25 2.11293354
26 2.11293364
27 2.11293364
28 2.11470820
29 3.05797003
30 3.13349793
31 4.41790430
32 4.43058553
33 4.43058553
34 4.47920759
35 4.47920759
36 4.51288115
37 6.05501669
38 6.05501669
39 6.05501765
40 6.05501765
41 6.05501808
42 6.05501808
43 6.05507572
44 6.08672195
45 6.08672195
46 6.08672286
47 6.08672286
48 6.08672310
49 6.08672310
50 6.08677950
51 8.12085867
52 8.12085867
53 8.12085961
54 8.12085961
55 8.12169674
56 8.16500429
57 8.16500429
58 8.16500490
59 8.16500490
60 8.16582466
61 9.63837220
62 9.68640703
63 9.70012531
64 9.70012531
65 9.71122433
66 9.74328818
67 9.74328818
68 9.75989175
69 22.39886072
70 22.46146709
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993935
2 0.04556191
3 0.24230792
4 0.35130692
5 0.47829800
6 0.47829800
7 0.48448314
8 0.54473443
9 0.54473443
10 0.56347412
11 1.12699598
12 1.22097654
13 1.81856052
14 1.82540986
15 1.82540986
16 1.89456892
17 1.89456892
18 1.92280618
19 2.06814698
20 2.06814698
21 2.06814949
22 2.06814949
23 2.07021551
24 2.11293354
25 2.11293354
26 2.11293364
27 2.11293364
28 2.11470820
29 3.05797003
30 3.13349793
31 4.41790430
32 4.43058553
33 4.43058553
34 4.47920759
35 4.47920759
36 4.51288115
37 6.05501669
38 6.05501669
39 6.05501765
40 6.05501765
41 6.05501808
42 6.05501808
43 6.05507572
44 6.08672195
45 6.08672195
46 6.08672286
47 6.08672286
48 6.08672310
49 6.08672310
50 6.08677950
51 8.12085867
52 8.12085867
53 8.12085961
54 8.12085961
55 8.12169674
56 8.16500429
57 8.16500429
58 8.16500490
59 8.16500490
60 8.16582466
61 9.63837220
62 9.68640703
63 9.70012531
64 9.70012531
65 9.71122433
66 9.74328818
67 9.74328818
68 9.75989175
69 22.39886072
70 22.46146709
Total CPU time for UHF = 1.346 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.555 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.400313 | 10.893078 |
| 2 | 0.400486 | 10.897773 |
| 3 | 0.473210 | 12.876694 |
| 4 | 0.473916 | 12.895924 |
| 5 | 0.588387 | 16.010838 |
| 6 | 0.596994 | 16.245042 |
| 7 | 0.597004 | 16.245314 |
| 8 | 0.597004 | 16.245314 |
| 9 | 0.601653 | 16.371815 |
| 10 | 0.601653 | 16.371815 |
| 11 | 0.738185 | 20.087045 |
| 12 | 0.738403 | 20.092978 |
| 13 | 0.906899 | 24.677970 |
| 14 | 0.907151 | 24.684845 |
| 15 | 0.910108 | 24.765310 |
| 16 | 0.910108 | 24.765310 |
| 17 | 0.910118 | 24.765579 |
| 18 | 0.910118 | 24.765579 |
| 19 | 1.228162 | 33.419979 |
| 20 | 1.228166 | 33.420109 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 0.000000 0.000000 0.000000
2 -0.000000 -0.000000 -0.319016 0.101771 0.027172
3 -0.000000 -0.000000 0.155851 0.024290 0.007663
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 0.000000 -0.000000 1.277419 1.631799 0.640087
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
9 -1.001271 -0.884781 0.000000 1.785380 0.716120
10 0.884781 -1.001271 -0.000000 1.785380 0.716120
11 0.000000 0.000000 0.249170 0.062085 0.030554
12 -0.000000 0.000000 0.000000 0.000000 0.000000
13 0.000000 -0.000000 -0.000000 0.000000 0.000000
14 -0.000000 -0.000000 0.003845 0.000015 0.000009
15 0.010584 0.008410 0.000000 0.000183 0.000111
16 -0.008410 0.010584 0.000000 0.000183 0.000111
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 0.000000 0.000000 0.000000
20 0.000000 0.000000 0.010773 0.000116 0.000095
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.893078 eV f = 0.0000 <S**2> = 0.3150
-------------------------------------------------------------
1A -> 2A = 0.682891
1A -> 3A = 0.176288
1B -> 2B = 0.682891
1B -> 3B = 0.176288
-------------------------------------------------------------
Excitation n. 2: 10.897773 eV f = 0.0272 <S**2> = 0.3241
-------------------------------------------------------------
1A -> 2A = -0.684484
1A -> 3A = -0.167381
1B -> 2B = 0.684484
1B -> 3B = 0.167381
-------------------------------------------------------------
Excitation n. 3: 12.876694 eV f = 0.0077 <S**2> = 0.9057
-------------------------------------------------------------
1A -> 2A = 0.163745
1A -> 3A = -0.680313
1B -> 2B = -0.163745
1B -> 3B = 0.680313
-------------------------------------------------------------
Excitation n. 4: 12.895924 eV f = 0.0000 <S**2> = 0.9045
-------------------------------------------------------------
1A -> 2A = -0.173886
1A -> 3A = 0.678227
1B -> 2B = -0.173886
1B -> 3B = 0.678227
-------------------------------------------------------------
Excitation n. 5: 16.010838 eV f = 0.6401 <S**2> = 0.9453
-------------------------------------------------------------
1A -> 4A = 0.376075
1A -> 7A = 0.567382
1A -> 10A = -0.172159
1B -> 4B = 0.376075
1B -> 7B = 0.567382
1B -> 10B = 0.172159
-------------------------------------------------------------
Excitation n. 6: 16.245042 eV f = 0.0000 <S**2> = 0.9462
-------------------------------------------------------------
1A -> 4A = 0.382860
1A -> 7A = 0.563580
1A -> 10A = -0.174106
1B -> 4B = -0.382860
1B -> 7B = -0.563580
1B -> 10B = -0.174106
-------------------------------------------------------------
Excitation n. 7: 16.245314 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 5A = -0.402768
1A -> 6A = -0.579830
1B -> 5B = -0.244310
1B -> 6B = -0.662373
-------------------------------------------------------------
Excitation n. 8: 16.245314 eV f = 0.0000 <S**2> = 1.0003
-------------------------------------------------------------
1A -> 5A = 0.579830
1A -> 6A = -0.402768
1B -> 5B = 0.662373
1B -> 6B = -0.244310
-------------------------------------------------------------
Excitation n. 9: 16.371815 eV f = 0.7161 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 5A = 0.696899
1A -> 6A = -0.112577
1B -> 5B = -0.702843
-------------------------------------------------------------
Excitation n. 10: 16.371815 eV f = 0.7161 <S**2> = 0.9998
-------------------------------------------------------------
1A -> 5A = -0.112577
1A -> 6A = -0.696899
1B -> 6B = 0.702843
-------------------------------------------------------------
Excitation n. 11: 20.087045 eV f = 0.0306 <S**2> = 0.8441
-------------------------------------------------------------
1A -> 4A = -0.595330
1A -> 7A = 0.365590
1B -> 4B = -0.595330
1B -> 7B = 0.365590
-------------------------------------------------------------
Excitation n. 12: 20.092978 eV f = 0.0000 <S**2> = 0.8482
-------------------------------------------------------------
1A -> 4A = 0.591094
1A -> 7A = -0.371187
1A -> 10A = 0.100749
1B -> 4B = -0.591094
1B -> 7B = 0.371187
1B -> 10B = 0.100749
-------------------------------------------------------------
Excitation n. 13: 24.677970 eV f = 0.0000 <S**2> = 0.9999
-------------------------------------------------------------
1A -> 7A = 0.198613
1A -> 10A = 0.674972
1B -> 7B = -0.198613
1B -> 10B = 0.674972
-------------------------------------------------------------
Excitation n. 14: 24.684845 eV f = 0.0000 <S**2> = 0.9940
-------------------------------------------------------------
1A -> 7A = -0.194617
1A -> 10A = -0.676087
1B -> 7B = -0.194617
1B -> 10B = 0.676087
-------------------------------------------------------------
Excitation n. 15: 24.765310 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = -0.693774
1A -> 9A = -0.135294
1B -> 8B = -0.560220
1B -> 9B = -0.431021
-------------------------------------------------------------
Excitation n. 16: 24.765310 eV f = 0.0001 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 8A = 0.135294
1A -> 9A = -0.693774
1B -> 8B = 0.431021
1B -> 9B = -0.560220
-------------------------------------------------------------
Excitation n. 17: 24.765579 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 8A = 0.703518
1B -> 8B = -0.660277
1B -> 9B = -0.252490
-------------------------------------------------------------
Excitation n. 18: 24.765579 eV f = 0.0000 <S**2> = 0.9997
-------------------------------------------------------------
1A -> 9A = -0.703518
1B -> 8B = -0.252490
1B -> 9B = 0.660277
-------------------------------------------------------------
Excitation n. 19: 33.419979 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 11A = 0.702078
1B -> 11B = -0.702078
-------------------------------------------------------------
Excitation n. 20: 33.420109 eV f = 0.0001 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 11A = -0.702077
1B -> 11B = -0.702077
Thomas-Reiche-Kuhn sum rule = 2.138040
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.626 seconds
Reference in New Issue Copy Permalink