2688 lines
196 KiB
Plaintext
2688 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000113 seconds
|
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.027543 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 6.2360962140
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------------------
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Nuclear repulsion energy = 0.1603567305
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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||
s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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||
Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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||
Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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||
0.2581000000 0.4973680000
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||
0.0898900000 0.2961330000
|
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s-type shell with K = 1
|
||
Exponents Contraction
|
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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
|
||
------------------
|
||
|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 0.909 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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||
| 1 | -0.9921104126 | -0.6229967673 | 1.000000 |
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||
| 2 | -0.9987828106 | -0.6253929225 | 0.014483 |
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||
| 3 | -0.9995293346 | -0.6257274077 | 0.005911 |
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||
| 4 | -0.9996310719 | -0.6258271467 | 0.002372 |
|
||
| 5 | -0.9996460007 | -0.6258657297 | 0.000944 |
|
||
| 6 | -0.9996482489 | -0.6258812386 | 0.000374 |
|
||
| 7 | -0.9996485910 | -0.6258874622 | 0.000148 |
|
||
| 8 | -0.9996486433 | -0.6258899467 | 0.000059 |
|
||
| 9 | -0.9996486513 | -0.6258909347 | 0.000023 |
|
||
| 10 | -0.9996486526 | -0.6258913266 | 0.000009 |
|
||
| 11 | -0.9996486528 | -0.6258914818 | 0.000004 |
|
||
| 12 | -0.9996486528 | -0.6258915432 | 0.000001 |
|
||
| 13 | -0.9996486528 | -0.6258915674 | 0.000001 |
|
||
| 14 | -0.9996486528 | -0.6258915770 | 0.000000 |
|
||
| 15 | -0.9996486528 | -0.6258915808 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3199695555 au
|
||
One-electron a energy: -1.3199695555 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0020617175 au
|
||
Kinetic a energy: 1.0020617175 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3220312730 au
|
||
Potential a energy: -2.3220312730 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1599641722 au
|
||
Two-electron aa energy: 0.1599641722 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7858557530 au
|
||
Hartree aa energy: 0.7858557530 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6258915808 au
|
||
Exchange a energy: -0.6258915808 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1600053833 au
|
||
Nuclear repulsion: 0.1603567305 au
|
||
UHF energy: -0.9996486528 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.389914 eV
|
||
UHF LUMO a energy: 6.252522 eV
|
||
UHF HOMOa-LUMOa gap: 19.642435 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.813505 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.70504572 0.72535704 0.00185776 0.08198986 -0.10094016
|
||
2 0.00353651 -0.00337872 -0.14565779 0.19097165 -0.04091137
|
||
3 0.00602293 -0.00467677 1.66805397 -1.94932119 0.51430390
|
||
4 0.00505459 0.00139504 -1.25127145 1.59195737 -0.29193083
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00040873 -0.00032110 -0.03146220 -0.04814340 0.56113875
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00110646 0.00076491 0.11090210 0.17017691 -2.03002376
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00114287 -0.00119192 -0.07917111 -0.11725297 1.06741753
|
||
14 -0.00050637 0.00050837 -0.01585465 0.01722301 -0.00480071
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00050637 0.00050837 -0.01585465 0.01722301 -0.00480071
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00049253 0.00051635 -0.01631773 0.01640463 -0.00848291
|
||
20 -0.00058397 0.00073732 -0.17818487 0.20245809 -0.06756536
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00058397 0.00073732 -0.17818487 0.20245809 -0.06756536
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00076190 0.00057198 -0.17759475 0.20410574 -0.05196045
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00023147 -0.00016976 -0.02019894 -0.03106284 0.36627778
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00023147 -0.00016976 -0.02019894 -0.03106284 0.36627778
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00055552 -0.00041415 -0.04483782 -0.06892216 0.82034728
|
||
36 -0.70504478 -0.72535816 0.00185762 -0.08198988 -0.10094014
|
||
37 0.00353648 0.00337872 -0.14565773 -0.19097169 -0.04091150
|
||
38 0.00602292 0.00467668 1.66805333 1.94932160 0.51430507
|
||
39 0.00505474 -0.00139480 -1.25127094 -1.59195767 -0.29193170
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00040869 -0.00032117 0.03146223 -0.04814318 -0.56113856
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00110633 0.00076516 -0.11090222 0.17017611 2.03002307
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00114273 -0.00119210 0.07917118 -0.11725255 -1.06741705
|
||
49 -0.00050637 -0.00050837 -0.01585465 -0.01722301 -0.00480071
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00050637 -0.00050837 -0.01585465 -0.01722301 -0.00480071
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00049253 -0.00051635 -0.01631773 -0.01640464 -0.00848292
|
||
55 -0.00058398 -0.00073732 -0.17818481 -0.20245814 -0.06756549
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00058398 -0.00073732 -0.17818481 -0.20245814 -0.06756549
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00076190 -0.00057198 -0.17759469 -0.20410579 -0.05196056
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00023145 -0.00016981 0.02019896 -0.03106270 -0.36627766
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00023145 -0.00016981 0.02019896 -0.03106270 -0.36627766
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00055546 -0.00041426 0.04483787 -0.06892183 -0.82034700
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022243
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.04623269
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.51087329
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.50497292
|
||
5 0.52631389 -0.04295947 0.43444484 0.25859287 0.00000000
|
||
6 -0.04295947 -0.52631389 -0.25859287 0.43444484 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.43712531
|
||
8 -1.90051060 0.15512592 -1.56770174 -0.93313686 0.00000000
|
||
9 0.15512592 1.90051060 0.93313686 -1.56770174 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.57211119
|
||
11 1.05951879 -0.08648141 0.90619908 0.53939327 0.00000000
|
||
12 -0.08648141 -1.05951879 -0.53939327 0.90619908 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.04151649
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00221952
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00043568 0.00003556 0.00036173 0.00021531 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00221952
|
||
18 0.00003556 0.00043568 -0.00021531 0.00036173 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00705920
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.05628220
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00186503 -0.00015223 -0.00154053 -0.00091697 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.05628220
|
||
24 -0.00015223 -0.00186503 0.00091697 -0.00154053 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03390077
|
||
26 0.76675296 -0.06258490 0.63151790 0.37589588 0.00000000
|
||
27 -0.02798882 -0.34290235 -0.16810575 0.28242339 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.28218200
|
||
29 0.34290235 -0.02798882 0.28242339 0.16810575 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.34304019 -0.02800007 0.28230821 0.16803719 0.00000000
|
||
32 -0.06258490 -0.76675296 -0.37589588 0.63151790 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.28218200
|
||
34 -0.02800007 -0.34304019 -0.16803719 0.28230821 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.62962895
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00022245
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.04623262
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.51087278
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.50497272
|
||
40 0.52631160 -0.04295928 -0.43444694 -0.25859412 0.00000000
|
||
41 -0.04295928 -0.52631160 0.25859412 -0.43444694 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.43712564
|
||
43 -1.90050237 0.15512525 1.56770934 0.93314138 0.00000000
|
||
44 0.15512525 1.90050237 -0.93314138 1.56770934 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.57211239
|
||
46 1.05951399 -0.08648102 -0.90620328 -0.53939577 0.00000000
|
||
47 -0.08648102 -1.05951399 0.53939577 -0.90620328 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.04151706
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221951
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00043568 -0.00003556 0.00036173 0.00021531 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221951
|
||
53 -0.00003556 -0.00043568 -0.00021531 0.00036173 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00705920
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.05628212
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00186505 0.00015223 -0.00154052 -0.00091696 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.05628212
|
||
59 0.00015223 0.00186505 0.00091696 -0.00154052 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03390072
|
||
61 0.76674964 -0.06258463 -0.63152096 -0.37589770 0.00000000
|
||
62 -0.02798870 -0.34290086 0.16810656 -0.28242476 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.28218222
|
||
64 0.34290086 -0.02798870 -0.28242476 -0.16810656 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.34303871 -0.02799995 -0.28230958 -0.16803800 0.00000000
|
||
67 -0.06258463 -0.76674964 0.37589770 -0.63152096 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.28218222
|
||
69 -0.02799995 -0.34303871 0.16803800 -0.28230958 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.62962944
|
||
11 12 13 14 15
|
||
1 2.11231362 2.01382852 0.02981774 0.00000000 0.00000000
|
||
2 0.91354532 0.95953730 -0.04491152 0.00000000 0.00000000
|
||
3 -4.87672089 -4.83416246 -0.05385390 0.00000000 0.00000000
|
||
4 0.44705467 0.65307974 0.04799484 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.29670003 0.92437939
|
||
6 0.00000000 0.00000000 0.00000000 0.92437939 1.29670003
|
||
7 -0.09046057 0.04648421 -1.54628913 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.92030880 -3.50754373
|
||
9 0.00000000 0.00000000 0.00000000 -3.50754373 -4.92030880
|
||
10 0.33441221 -0.16795189 5.85690646 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.92949592 0.66261036
|
||
12 0.00000000 0.00000000 0.00000000 0.66261036 0.92949592
|
||
13 -0.08791721 0.11600547 -1.05066176 0.00000000 0.00000000
|
||
14 0.04525714 0.04030994 -0.00295068 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00223758 -0.00159511
|
||
17 0.04525714 0.04030994 -0.00295068 0.00000000 0.00000000
|
||
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|
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|
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18 -0.66165788 0.55791319 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.21790754 -0.00144028 0.36650660
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21 0.00000000 0.00000000 0.00000000 0.42320537 0.00166310
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23 0.00000000 0.00000000 -0.21790754 0.00144028 -0.36650660
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27 -0.00127477 0.00107489 0.00000000 0.00000000 0.00000000
|
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28 0.00000000 0.00000000 -0.00924185 -0.00000004 0.00001129
|
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29 0.00107489 0.00127477 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00001304 0.00000005
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31 0.00106610 0.00126434 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.05956396 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.00423746 0.00000000 0.00000000
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40 0.00350607 0.00415803 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.03106078 0.00000000 0.00000000
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43 -0.00753843 -0.00894021 0.00000000 0.00000000 0.00000000
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44 0.00894021 -0.00753843 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -0.06496070 0.00000000 0.00000000
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46 0.00199403 0.00236482 0.00000000 0.00000000 0.00000000
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47 -0.00236482 0.00199403 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.01633674 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.43013207 0.00293384 -0.74656890
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50 0.00000000 0.00000000 0.00000000 -0.86206351 -0.00338771
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51 -0.55773056 -0.66144129 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.43013207 -0.00293384 0.74656890
|
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53 0.66144129 -0.55773056 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.86780305 0.00000000 0.00000000
|
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55 0.00000000 0.00000000 -0.21790216 -0.00142939 0.36373533
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56 0.00000000 0.00000000 0.00000000 0.42000538 0.00165052
|
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57 0.27169186 0.32221332 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.21790216 0.00142939 -0.36373533
|
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59 -0.32221332 0.27169186 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.41461311 0.00000000 0.00000000
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61 0.00240436 0.00285145 0.00000000 0.00000000 0.00000000
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62 -0.00127521 0.00107526 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00924244 0.00000004 -0.00001121
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64 0.00107526 0.00127521 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00001294 -0.00000005
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66 0.00106647 0.00126478 0.00000000 0.00000000 0.00000000
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67 -0.00285145 0.00240436 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00924244 -0.00000004 0.00001121
|
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69 -0.00126478 0.00106647 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.02031981 0.00000000 0.00000000
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03066806
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.02839376
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.05781249
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.05583276
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5 0.00000000 0.00000000 0.00575348 0.00061010 0.00000000
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6 0.00000000 0.00000000 0.00061010 -0.00575348 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.06418848
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8 0.00000000 0.00000000 -0.01255247 -0.00133107 0.00000000
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9 0.00000000 0.00000000 -0.00133107 0.01255247 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.15033091
|
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11 0.00000000 0.00000000 0.00323156 0.00034267 0.00000000
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12 0.00000000 0.00000000 0.00034267 -0.00323156 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.04034939
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14 -0.00161456 0.74657435 0.00000000 0.00000000 0.43437464
|
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15 -0.86206980 -0.00186433 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.86041338 -0.09123838 0.00000000
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17 0.00161456 -0.74657435 0.00000000 0.00000000 0.43437464
|
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18 0.00000000 0.00000000 -0.09123838 0.86041338 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.86410577
|
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20 0.00078664 -0.36374308 0.00000000 0.00000000 -0.20185172
|
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21 0.42001433 0.00090833 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.41927550 0.04446005 0.00000000
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23 -0.00078664 0.36374308 0.00000000 0.00000000 -0.20185172
|
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24 0.00000000 0.00000000 0.04446005 -0.41927550 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.43378117
|
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26 0.00000000 0.00000000 0.00407415 0.00043202 0.00000000
|
||
27 0.00000000 0.00000000 0.00019321 -0.00182201 0.00000000
|
||
28 0.00000003 -0.00001216 0.00000000 0.00000000 0.02245378
|
||
29 0.00000000 0.00000000 0.00182201 0.00019321 0.00000000
|
||
30 0.00001404 0.00000003 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00186107 0.00019735 0.00000000
|
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32 0.00000000 0.00000000 0.00043202 -0.00407415 0.00000000
|
||
33 -0.00000003 0.00001216 0.00000000 0.00000000 0.02245378
|
||
34 0.00000000 0.00000000 0.00019735 -0.00186107 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.05159876
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03066934
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02839409
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.05781090
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.05583265
|
||
40 0.00000000 0.00000000 -0.00575175 -0.00060992 0.00000000
|
||
41 0.00000000 0.00000000 -0.00060992 0.00575175 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.06418769
|
||
43 0.00000000 0.00000000 0.01254880 0.00133068 0.00000000
|
||
44 0.00000000 0.00000000 0.00133068 -0.01254880 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.15032936
|
||
46 0.00000000 0.00000000 -0.00323056 -0.00034257 0.00000000
|
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47 0.00000000 0.00000000 -0.00034257 0.00323056 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.04034897
|
||
49 0.00162686 -0.75226234 0.00000000 0.00000000 -0.43438610
|
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50 0.86863773 0.00187853 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.86069510 -0.09126826 0.00000000
|
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52 -0.00162686 0.75226234 0.00000000 0.00000000 -0.43438610
|
||
53 0.00000000 0.00000000 -0.09126826 0.86069510 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.86412889
|
||
55 -0.00079263 0.36651432 0.00000000 0.00000000 0.20185752
|
||
56 -0.42321429 -0.00091525 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 0.41941273 0.04447460 0.00000000
|
||
58 0.00079263 -0.36651432 0.00000000 0.00000000 0.20185752
|
||
59 0.00000000 0.00000000 0.04447460 -0.41941273 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.43379222
|
||
61 0.00000000 0.00000000 -0.00407299 -0.00043190 0.00000000
|
||
62 0.00000000 0.00000000 -0.00019315 0.00182150 0.00000000
|
||
63 0.00000003 -0.00001225 0.00000000 0.00000000 0.02245357
|
||
64 0.00000000 0.00000000 -0.00182150 -0.00019315 0.00000000
|
||
65 0.00001414 0.00000003 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00186057 -0.00019729 0.00000000
|
||
67 0.00000000 0.00000000 -0.00043190 0.00407299 0.00000000
|
||
68 -0.00000003 0.00001225 0.00000000 0.00000000 0.02245357
|
||
69 0.00000000 0.00000000 -0.00019729 0.00186057 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.05159833
|
||
61 62 63 64 65
|
||
1 10.31632322 -10.39053126 2.72057899 0.00000000 0.00000000
|
||
2 -2.37977481 2.29770869 -0.59266823 0.00000000 0.00000000
|
||
3 -6.78758433 6.92960560 -1.81016993 0.00000000 0.00000000
|
||
4 -2.74829267 2.70743651 -0.73496291 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.64902588 0.70576747
|
||
6 0.00000000 0.00000000 0.00000000 0.70576747 0.64902588
|
||
7 -0.22078080 0.00508291 0.87687350 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.31596629 -4.69329299
|
||
9 0.00000000 0.00000000 0.00000000 -4.69329299 -4.31596629
|
||
10 1.57494038 -0.07790745 -5.98042029 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.31621353 0.34385874
|
||
12 0.00000000 0.00000000 0.00000000 0.34385874 0.31621353
|
||
13 -0.11497024 -0.01503547 0.41395853 0.00000000 0.00000000
|
||
14 -0.39056277 0.42652991 -0.12212111 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00145430 0.00158144
|
||
17 -0.39056277 0.42652991 -0.12212111 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00158144 0.00145430
|
||
19 -0.39519458 0.43304641 -0.10338018 0.00000000 0.00000000
|
||
20 0.66708414 -0.68862748 0.18888461 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00117865 -0.00128169
|
||
23 0.66708414 -0.68862748 0.18888461 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00128169 -0.00117865
|
||
25 0.66867027 -0.69655708 0.17302208 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.42356077 2.63544245
|
||
27 0.00000000 0.00000000 0.00000000 1.17860569 1.08384933
|
||
28 -0.40091436 0.02363377 1.51213135 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.08384933 1.17860569
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.08360155 1.17833626
|
||
32 0.00000000 0.00000000 0.00000000 2.63544245 2.42356077
|
||
33 -0.40091436 0.02363377 1.51213135 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.17833626 1.08360155
|
||
35 -0.89481429 0.05274736 3.37801515 0.00000000 0.00000000
|
||
36 10.31625383 10.39059151 2.72061195 0.00000000 0.00000000
|
||
37 -2.37975948 -2.29772271 -0.59267556 0.00000000 0.00000000
|
||
38 -6.78753805 -6.92964515 -1.81019167 0.00000000 0.00000000
|
||
39 -2.74827457 -2.70745253 -0.73497168 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.64901601 0.70575673
|
||
41 0.00000000 0.00000000 0.00000000 0.70575673 0.64901601
|
||
42 0.22078045 0.00508721 -0.87687079 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.31590161 -4.69322265
|
||
44 0.00000000 0.00000000 0.00000000 -4.69322265 -4.31590161
|
||
45 -1.57493800 -0.07793726 5.98040346 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.31620869 0.34385348
|
||
47 0.00000000 0.00000000 0.00000000 0.34385348 0.31620869
|
||
48 0.11497018 -0.01503337 -0.41395719 0.00000000 0.00000000
|
||
49 -0.39055991 -0.42653212 -0.12212250 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00145432 -0.00158147
|
||
52 -0.39055991 -0.42653212 -0.12212250 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00158147 -0.00145432
|
||
54 -0.39519170 -0.43304872 -0.10338150 0.00000000 0.00000000
|
||
55 0.66707953 0.68863132 0.18888679 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00117867 0.00128172
|
||
58 0.66707953 0.68863132 0.18888679 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00128172 0.00117867
|
||
60 0.66866562 0.69656099 0.17302420 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.42352457 2.63540308
|
||
62 0.00000000 0.00000000 0.00000000 1.17858809 1.08383314
|
||
63 0.40091375 0.02364132 -1.51212719 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.08383314 1.17858809
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.08358536 1.17831865
|
||
67 0.00000000 0.00000000 0.00000000 2.63540308 2.42352457
|
||
68 0.40091375 0.02364132 -1.51212719 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.17831865 1.08358536
|
||
70 0.89481292 0.05276424 -3.37800584 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.21887344 53.81517703 54.57331636
|
||
2 0.00000000 0.00000000 0.02284507 -26.11575381 -26.40557483
|
||
3 0.00000000 0.00000000 0.23958411 -31.66551088 -32.27884519
|
||
4 0.00000000 0.00000000 -0.01815402 -15.17915316 -15.25400315
|
||
5 -0.58947489 0.79216961 0.00000000 0.00000000 0.00000000
|
||
6 0.79216961 0.58947489 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.12341446 0.04053689 0.02527558
|
||
8 3.86545867 -5.19462145 0.00000000 0.00000000 0.00000000
|
||
9 -5.19462145 -3.86545867 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.94707268 -0.15173525 -0.09472695
|
||
11 -0.28931685 0.38880030 0.00000000 0.00000000 0.00000000
|
||
12 0.38880030 0.28931685 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.57762284 -0.00033735 0.05035555
|
||
14 0.00000000 0.00000000 -0.00173351 3.49519989 3.52864833
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00131767 -0.00177076 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00173351 3.49519989 3.52864833
|
||
18 -0.00177076 -0.00131767 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03135622 3.49479200 3.52499121
|
||
20 0.00000000 0.00000000 -0.01572775 3.24012892 3.31682386
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00107084 0.00143905 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01572775 3.24012892 3.31682386
|
||
24 0.00143905 0.00107084 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04386376 3.23662337 3.32724854
|
||
26 -2.16352806 2.90747108 0.00000000 0.00000000 0.00000000
|
||
27 1.30026059 0.96755916 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.71200720 0.03284202 0.01649838
|
||
29 -0.96755916 1.30026059 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.96778314 1.30056159 0.00000000 0.00000000 0.00000000
|
||
32 2.90747108 2.16352806 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.71200720 0.03284202 0.01649838
|
||
34 1.30056159 0.96778314 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.83392162 0.07475871 0.03659518
|
||
36 0.00000000 0.00000000 0.21887713 53.81515475 -54.57333831
|
||
37 0.00000000 0.00000000 -0.02284581 -26.11574304 26.40558548
|
||
38 0.00000000 0.00000000 -0.23958657 -31.66549770 32.27885810
|
||
39 0.00000000 0.00000000 0.01815301 -15.17914693 15.25400934
|
||
40 0.58948331 -0.79218094 0.00000000 0.00000000 0.00000000
|
||
41 -0.79218094 -0.58948331 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.12341657 -0.04053688 0.02527560
|
||
43 -3.86551474 5.19469681 0.00000000 0.00000000 0.00000000
|
||
44 5.19469681 3.86551474 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.94708720 0.15173523 -0.09472703
|
||
46 0.28932095 -0.38880582 0.00000000 0.00000000 0.00000000
|
||
47 -0.38880582 -0.28932095 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.57762384 0.00033737 0.05035555
|
||
49 0.00000000 0.00000000 0.00173331 3.49519845 -3.52864976
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00131765 -0.00177073 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00173331 3.49519845 -3.52864976
|
||
53 -0.00177073 -0.00131765 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.03135637 3.49479056 -3.52499264
|
||
55 0.00000000 0.00000000 0.01572802 3.24012756 -3.31682519
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00107082 0.00143903 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01572802 3.24012756 -3.31682519
|
||
59 0.00143903 0.00107082 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.04386398 3.23662201 -3.32724986
|
||
61 2.16355955 -2.90751340 0.00000000 0.00000000 0.00000000
|
||
62 -1.30027952 -0.96757325 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.71201088 -0.03284202 0.01649840
|
||
64 0.96757325 -1.30027952 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.96779722 -1.30058051 0.00000000 0.00000000 0.00000000
|
||
67 -2.90751340 -2.16355955 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.71201088 -0.03284202 0.01649840
|
||
69 -1.30058051 -0.96779722 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.83392983 -0.07475871 0.03659522
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49347721 0.53923345 -0.06240346 0.00400565 -0.11540446
|
||
2 0.01072436 0.01671146 0.23802265 -0.27610095 -0.05456020
|
||
3 -0.52414163 -0.56567258 -2.00155855 2.23336174 0.57944451
|
||
4 0.56268886 0.67768513 1.14758878 -1.48193183 -0.28766019
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66 0.00000000 0.00000000 -0.00189565 -0.00018165 0.00000000
|
||
67 0.00000000 0.00000000 -0.00039739 0.00414697 0.00000000
|
||
68 0.00000009 -0.00001396 0.00000000 0.00000000 -0.02269764
|
||
69 0.00000000 0.00000000 -0.00018165 0.00189565 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.05212588
|
||
61 62 63 64 65
|
||
1 -9.92112228 10.37861161 -3.89511728 0.00000000 0.00000000
|
||
2 2.28817448 -2.29036461 0.86210020 0.00000000 0.00000000
|
||
3 6.51181555 -6.90634712 2.57736558 0.00000000 0.00000000
|
||
4 2.64426242 -2.70769857 1.04866818 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.60762371 -0.72518742
|
||
6 0.00000000 0.00000000 0.00000000 0.72518742 -0.60762371
|
||
7 0.31658828 -0.00972156 -0.83382764 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 4.07063810 4.85822965
|
||
9 0.00000000 0.00000000 0.00000000 -4.85822965 4.07063810
|
||
10 -2.24502863 0.10729227 5.72315046 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.29784421 -0.35547144
|
||
12 0.00000000 0.00000000 0.00000000 0.35547144 -0.29784421
|
||
13 0.16107173 0.01241317 -0.39494070 0.00000000 0.00000000
|
||
14 0.37472929 -0.42761197 0.16693746 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00136801 -0.00163269
|
||
17 0.37472929 -0.42761197 0.16693746 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00163269 -0.00136801
|
||
19 0.38141946 -0.43388103 0.14900058 0.00000000 0.00000000
|
||
20 -0.63425650 0.68152827 -0.26233001 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00110604 0.00132004
|
||
23 -0.63425650 0.68152827 -0.26233001 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00132004 0.00110604
|
||
25 -0.63761217 0.68923886 -0.24690479 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -2.28719548 -2.72972459
|
||
27 0.00000000 0.00000000 0.00000000 1.22076995 -1.02286491
|
||
28 0.57063841 -0.03086451 -1.44765265 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -1.02286491 -1.22076995
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -1.02263349 -1.22049375
|
||
32 0.00000000 0.00000000 0.00000000 2.72972459 -2.28719548
|
||
33 0.57063841 -0.03086451 -1.44765265 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.22049375 -1.02263349
|
||
35 1.27400818 -0.06892947 -3.23408169 0.00000000 0.00000000
|
||
36 -9.92104684 -10.37859637 -3.89534979 0.00000000 -0.00000000
|
||
37 2.28815784 2.29036192 0.86215155 0.00000000 0.00000000
|
||
38 6.51176537 6.90633661 2.57752001 0.00000000 0.00000000
|
||
39 2.64424271 2.70769428 1.04872905 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.60761304 -0.72517468
|
||
41 0.00000000 0.00000000 0.00000000 0.72517468 -0.60761304
|
||
42 -0.31658760 -0.00974260 0.83382435 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 4.07056766 4.85814559
|
||
44 0.00000000 -0.00000000 0.00000000 -4.85814559 4.07056766
|
||
45 2.24502416 0.10743725 -5.72312901 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.29783894 -0.35546515
|
||
47 0.00000000 0.00000000 0.00000000 0.35546515 -0.29783894
|
||
48 -0.16107151 0.01240312 0.39493940 0.00000000 0.00000000
|
||
49 0.37472617 0.42761095 0.16694709 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00136804 0.00163273
|
||
52 0.37472617 0.42761095 0.16694709 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00163273 0.00136804
|
||
54 0.38141632 0.43388046 0.14901024 0.00000000 0.00000000
|
||
55 -0.63425154 -0.68152698 -0.26234526 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00110606 -0.00132007
|
||
58 -0.63425154 -0.68152698 -0.26234526 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00132007 -0.00110606
|
||
60 -0.63760717 -0.68923794 -0.24692013 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -2.28715604 -2.72967752
|
||
62 0.00000000 0.00000000 0.00000000 1.22074890 -1.02284728
|
||
63 -0.57063728 -0.03090120 1.44764727 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.02284728 -1.22074890
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.02261585 -1.22047269
|
||
67 0.00000000 0.00000000 0.00000000 2.72967752 -2.28715604
|
||
68 -0.57063728 -0.03090120 1.44764727 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.22047269 -1.02261585
|
||
70 -1.27400565 -0.06901144 3.23406964 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.26336114 53.81690204 54.57517085
|
||
2 0.00000000 0.00000000 -0.03277320 -26.11594070 -26.40579797
|
||
3 0.00000000 0.00000000 -0.26811748 -31.66581056 -32.27923142
|
||
4 0.00000000 0.00000000 0.00588980 -15.17976967 -15.25466756
|
||
5 -0.57104195 0.78966888 0.00000000 0.00000000 0.00000000
|
||
6 0.78966888 0.57104195 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.10956030 0.04052124 0.02526145
|
||
8 3.77162962 -5.21562123 0.00000000 0.00000000 0.00000000
|
||
9 -5.21562123 -3.77162962 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.90509819 -0.15169767 -0.09467450
|
||
11 -0.28191750 0.38985135 0.00000000 0.00000000 0.00000000
|
||
12 0.38985135 0.28191750 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.57345519 -0.00034354 0.05033948
|
||
14 0.00000000 0.00000000 -0.00021978 3.49510756 3.52855052
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00128017 -0.00177029 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00021978 3.49510756 3.52855052
|
||
18 -0.00177029 -0.00128017 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.03306215 3.49470217 3.52489118
|
||
20 0.00000000 0.00000000 0.01852285 3.23988588 3.31659174
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00103850 0.00143609 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01852285 3.23988588 3.31659174
|
||
24 0.00143609 0.00103850 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.04641089 3.23637401 3.32701828
|
||
26 -2.11230210 2.92100996 0.00000000 0.00000000 0.00000000
|
||
27 1.30631537 0.94465022 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.70269210 0.03283746 0.01648684
|
||
29 -0.94465022 1.30631537 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.94486666 1.30661468 0.00000000 0.00000000 0.00000000
|
||
32 2.92100996 2.11230210 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.70269210 0.03283746 0.01648684
|
||
34 1.30661468 0.94486666 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.81302187 0.07474260 0.03657403
|
||
36 0.00000000 0.00000000 -0.26336654 53.81687897 -54.57519359
|
||
37 0.00000000 0.00000000 0.03277431 -26.11592954 26.40580900
|
||
38 0.00000000 0.00000000 0.26812107 -31.66579691 32.27924479
|
||
39 0.00000000 0.00000000 -0.00588833 -15.17976322 15.25467397
|
||
40 0.57105137 -0.78968190 0.00000000 0.00000000 0.00000000
|
||
41 -0.78968190 -0.57105137 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.10956272 -0.04052124 0.02526147
|
||
43 -3.77169276 5.21570855 0.00000000 0.00000000 0.00000000
|
||
44 5.21570855 3.77169276 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.90511494 0.15169765 -0.09467459
|
||
46 0.28192212 -0.38985774 0.00000000 0.00000000 0.00000000
|
||
47 -0.38985774 -0.28192212 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.57345635 0.00034356 0.05033948
|
||
49 0.00000000 0.00000000 0.00022006 3.49510607 -3.52855200
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00128014 -0.00177025 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00022006 3.49510607 -3.52855200
|
||
53 -0.00177025 -0.00128014 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03306236 3.49470068 -3.52489266
|
||
55 0.00000000 0.00000000 -0.01852323 3.23988448 -3.31659311
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00103848 0.00143606 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01852323 3.23988448 -3.31659311
|
||
59 0.00143606 0.00103848 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.04641122 3.23637261 -3.32701964
|
||
61 2.11233759 -2.92105904 0.00000000 0.00000000 0.00000000
|
||
62 -1.30633731 -0.94466609 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.70269634 -0.03283745 0.01648686
|
||
64 0.94466609 -1.30633731 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.94488253 -1.30663662 0.00000000 0.00000000 0.00000000
|
||
67 -2.92105904 -2.11233759 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.70269634 -0.03283745 0.01648686
|
||
69 -1.30663662 -0.94488253 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.81303135 -0.07474259 0.03657407
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50797095
|
||
2 -0.49207025
|
||
3 0.22977593
|
||
4 0.26170954
|
||
5 0.42315046
|
||
6 0.46894394
|
||
7 0.46894394
|
||
8 0.48778099
|
||
9 0.48778099
|
||
10 0.58077112
|
||
11 1.11944143
|
||
12 1.13507977
|
||
13 1.75137064
|
||
14 1.81119009
|
||
15 1.81119009
|
||
16 1.84028381
|
||
17 1.84028381
|
||
18 1.94102087
|
||
19 2.06778704
|
||
20 2.06778704
|
||
21 2.06826683
|
||
22 2.06826683
|
||
23 2.06832107
|
||
24 2.06832107
|
||
25 2.06905963
|
||
26 2.06905963
|
||
27 2.07040649
|
||
28 2.10535817
|
||
29 3.03319671
|
||
30 3.08261238
|
||
31 4.37489245
|
||
32 4.41715131
|
||
33 4.41715131
|
||
34 4.44557686
|
||
35 4.44557686
|
||
36 4.56396209
|
||
37 6.05526673
|
||
38 6.05526673
|
||
39 6.05527161
|
||
40 6.05527161
|
||
41 6.05528181
|
||
42 6.05528181
|
||
43 6.05528241
|
||
44 6.05528241
|
||
45 6.05530417
|
||
46 6.05530417
|
||
47 6.05530433
|
||
48 6.05530433
|
||
49 6.05540466
|
||
50 6.05567723
|
||
51 8.12093703
|
||
52 8.12093703
|
||
53 8.12097520
|
||
54 8.12123628
|
||
55 8.12123628
|
||
56 8.12126318
|
||
57 8.12126318
|
||
58 8.12156202
|
||
59 8.12156202
|
||
60 8.12866754
|
||
61 9.62267373
|
||
62 9.65653884
|
||
63 9.67830024
|
||
64 9.69379186
|
||
65 9.69379186
|
||
66 9.70771439
|
||
67 9.70771439
|
||
68 9.76380922
|
||
69 22.21886393
|
||
70 22.65168035
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02989574
|
||
2 0.06801114
|
||
3 0.35512230
|
||
4 0.36091760
|
||
5 0.48665018
|
||
6 0.53484844
|
||
7 0.53484844
|
||
8 0.55464975
|
||
9 0.55464975
|
||
10 0.65049554
|
||
11 1.21313574
|
||
12 1.23129821
|
||
13 1.82311624
|
||
14 1.88060935
|
||
15 1.88060935
|
||
16 1.90884735
|
||
17 1.90884735
|
||
18 2.00326248
|
||
19 2.11268469
|
||
20 2.11268469
|
||
21 2.11310697
|
||
22 2.11310697
|
||
23 2.11315685
|
||
24 2.11315685
|
||
25 2.11385458
|
||
26 2.11385458
|
||
27 2.11560012
|
||
28 2.15277897
|
||
29 3.10969244
|
||
30 3.15780608
|
||
31 4.42421612
|
||
32 4.46565878
|
||
33 4.46565878
|
||
34 4.49360431
|
||
35 4.49360431
|
||
36 4.61008501
|
||
37 6.08701401
|
||
38 6.08701401
|
||
39 6.08701443
|
||
40 6.08701443
|
||
41 6.08702763
|
||
42 6.08702763
|
||
43 6.08702780
|
||
44 6.08702780
|
||
45 6.08705207
|
||
46 6.08705207
|
||
47 6.08705224
|
||
48 6.08705224
|
||
49 6.08715364
|
||
50 6.08741299
|
||
51 8.16515689
|
||
52 8.16515689
|
||
53 8.16521077
|
||
54 8.16544833
|
||
55 8.16544833
|
||
56 8.16547419
|
||
57 8.16547419
|
||
58 8.16576563
|
||
59 8.16576563
|
||
60 8.17280787
|
||
61 9.68309212
|
||
62 9.71834134
|
||
63 9.72348622
|
||
64 9.73698178
|
||
65 9.73698178
|
||
66 9.75074977
|
||
67 9.75074977
|
||
68 9.80623038
|
||
69 22.23086987
|
||
70 22.66378447
|
||
|
||
Total CPU time for UHF = 1.180 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.544 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.740522 | 20.150640 |
|
||
| 2 | 0.748685 | 20.372757 |
|
||
| 3 | 0.790733 | 21.516945 |
|
||
| 4 | 0.798690 | 21.733465 |
|
||
| 5 | 0.937853 | 25.520272 |
|
||
| 6 | 0.959205 | 26.101304 |
|
||
| 7 | 0.973671 | 26.494933 |
|
||
| 8 | 0.973671 | 26.494933 |
|
||
| 9 | 0.978397 | 26.623525 |
|
||
| 10 | 0.978397 | 26.623525 |
|
||
| 11 | 1.043306 | 28.389796 |
|
||
| 12 | 1.043306 | 28.389796 |
|
||
| 13 | 1.045441 | 28.447896 |
|
||
| 14 | 1.045441 | 28.447896 |
|
||
| 15 | 1.115068 | 30.342545 |
|
||
| 16 | 1.123750 | 30.578785 |
|
||
| 17 | 1.624411 | 44.202474 |
|
||
| 18 | 1.627359 | 44.282696 |
|
||
| 19 | 1.704387 | 46.378745 |
|
||
| 20 | 1.707225 | 46.455953 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.822594 0.813505| 0.025405 -0.713348| 0.964519 0.983547| -13.798090 0.111894|
|
||
| 2| -13.389914 1.850677| 0.009787 -0.829760| 0.964288 0.980649| -13.380477 1.036975|
|
||
| 3| 6.252522 9.663370| -0.169783 -1.064965| 0.993481 0.967359| 6.083845 8.633167|
|
||
| 4| 7.121479 9.821068| -0.135039 -0.916503| 0.994948 0.971501| 6.987122 8.930685|
|
||
| 5| 11.514511 13.242426| -0.256902 -0.525208| 0.991451 0.980139| 11.259805 12.727649|
|
||
| 6| 12.760614 14.553967| -0.281936 -0.560532| 0.990847 0.979174| 12.481259 14.005108|
|
||
| 7| 12.760614 14.553967| -0.281936 -0.560532| 0.990847 0.979174| 12.481259 14.005108|
|
||
| 8| 13.273197 15.092788| -0.296252 -0.584626| 0.990381 0.977883| 12.979795 14.521092|
|
||
| 9| 13.273197 15.092788| -0.296252 -0.584626| 0.990381 0.977883| 12.979795 14.521092|
|
||
| 10| 15.803587 17.700885| -0.371503 -0.722754| 0.987552 0.964548| 15.436709 17.003755|
|
||
| 11| 30.461553 33.011105| -0.482027 -0.149550| 0.787418 0.529748| 30.081996 32.931881|
|
||
| 12| 30.887094 33.505331| -0.598995 -0.302941| 0.797583 0.457741| 30.409345 33.366663|
|
||
| 13| 47.657223 49.609520| -0.636984 -0.761178| 0.894319 0.873010| 47.087556 48.945003|
|
||
| 14| 49.284993 51.173987| -0.823206 -1.009821| 0.948895 0.932962| 48.503857 50.231862|
|
||
| 15| 49.284993 51.173987| -0.823206 -1.009821| 0.948895 0.932962| 48.503857 50.231862|
|
||
| 16| 50.076673 51.942382| -0.873295 -1.074601| 0.946242 0.930706| 49.250324 50.942245|
|
||
| 17| 50.076673 51.942382| -0.873295 -1.074601| 0.946242 0.930706| 49.250324 50.942245|
|
||
| 18| 52.817868 54.511549| -0.932118 -1.159789| 0.728360 0.781658| 52.138951 53.604990|
|
||
| 19| 56.267351 57.489079| -0.547950 -0.644281| 0.950103 0.946584| 55.746742 56.879213|
|
||
| 20| 56.267351 57.489079| -0.547950 -0.644281| 0.950103 0.946584| 55.746742 56.879213|
|
||
| 21| 56.280407 57.500569| -0.561559 -0.661655| 0.955647 0.950881| 55.743755 56.871414|
|
||
| 22| 56.280407 57.500569| -0.561559 -0.661655| 0.955647 0.950881| 55.743755 56.871414|
|
||
| 23| 56.281883 57.501927| -0.559627 -0.659548| 0.955512 0.950729| 55.747153 56.874876|
|
||
| 24| 56.281883 57.501927| -0.559627 -0.659548| 0.955512 0.950729| 55.747153 56.874876|
|
||
| 25| 56.301980 57.520913| -0.534034 -0.630102| 0.950368 0.946208| 55.794451 56.924705|
|
||
| 26| 56.301980 57.520913| -0.534034 -0.630102| 0.950368 0.946208| 55.794451 56.924705|
|
||
| 27| 56.338630 57.568411| -0.612755 -0.668887| 0.778572 0.931209| 55.861556 56.945538|
|
||
| 28| 57.289714 58.580100| -0.628689 -0.845910| 0.656466 0.637010| 56.877000 58.041247|
|
||
| 29| 82.537486 84.619041| 0.000195 -0.196611| 0.421845 0.352190| 82.537569 84.549797|
|
||
| 30| 83.882155 85.928280| 0.829327 0.358978| 0.422272 0.565508| 84.232357 86.131286|
|
||
| 31| 119.046887 120.389053| -0.550370 -0.571892| 0.767129 0.778641| 118.624683 119.943754|
|
||
| 32| 120.196810 121.516765| -0.691378 -0.726233| 0.793206 0.896067| 119.648404 120.866012|
|
||
| 33| 120.196810 121.516765| -0.691378 -0.726233| 0.793206 0.896067| 119.648404 120.866012|
|
||
| 34| 120.970308 122.277201| -0.700637 -0.787842| 0.809692 0.854114| 120.403008 121.604294|
|
||
| 35| 120.970308 122.277201| -0.700637 -0.787842| 0.809692 0.854114| 120.403008 121.604294|
|
||
| 36| 124.191734 125.446803| -0.811854 -0.876870| 0.879518 0.915144| 123.477694 124.644341|
|
||
| 37| 164.772200 165.636088| -0.762769 -0.801122| 0.959617 0.957690| 164.040234 164.868861|
|
||
| 38| 164.772200 165.636088| -0.762769 -0.801122| 0.959617 0.957690| 164.040234 164.868861|
|
||
| 39| 164.772333 165.636099| -0.762845 -0.801203| 0.959844 0.957709| 164.040120 164.868780|
|
||
| 40| 164.772333 165.636099| -0.762845 -0.801203| 0.959844 0.957709| 164.040120 164.868780|
|
||
| 41| 164.772611 165.636459| -0.763832 -0.802281| 0.959984 0.957856| 164.039345 164.867989|
|
||
| 42| 164.772611 165.636459| -0.763832 -0.802281| 0.959984 0.957856| 164.039345 164.867989|
|
||
| 43| 164.772627 165.636463| -0.763849 -0.802281| 0.959984 0.957856| 164.039345 164.867993|
|
||
| 44| 164.772627 165.636463| -0.763849 -0.802281| 0.959984 0.957856| 164.039345 164.867993|
|
||
| 45| 164.773219 165.637124| -0.764549 -0.803048| 0.960061 0.957936| 164.039206 164.867855|
|
||
| 46| 164.773219 165.637124| -0.764549 -0.803048| 0.960061 0.957936| 164.039206 164.867855|
|
||
| 47| 164.773224 165.637128| -0.764549 -0.803047| 0.960061 0.957936| 164.039210 164.867860|
|
||
| 48| 164.773224 165.637128| -0.764549 -0.803047| 0.960061 0.957936| 164.039210 164.867860|
|
||
| 49| 164.775954 165.639887| -0.761917 -0.800397| 0.959706 0.957606| 164.044737 164.873422|
|
||
| 50| 164.783371 165.646945| -0.763439 -0.801427| 0.958477 0.957015| 164.051632 164.879967|
|
||
| 51| 220.981952 222.185236| -2.224067 -2.319774| 0.862660 0.855184| 219.063339 220.201404|
|
||
| 52| 220.981952 222.185236| -2.224067 -2.319774| 0.862660 0.855184| 219.063339 220.201404|
|
||
| 53| 220.982991 222.186702| -2.198672 -2.308621| 0.803751 0.825664| 219.215806 220.280558|
|
||
| 54| 220.990095 222.193167| -2.237716 -2.333323| 0.864735 0.857732| 219.055063 220.191801|
|
||
| 55| 220.990095 222.193167| -2.237716 -2.333323| 0.864735 0.857732| 219.055063 220.191801|
|
||
| 56| 220.990827 222.193870| -2.237758 -2.333363| 0.864721 0.857717| 219.055792 220.192504|
|
||
| 57| 220.990827 222.193870| -2.237758 -2.333363| 0.864721 0.857717| 219.055792 220.192504|
|
||
| 58| 220.998959 222.201801| -2.226389 -2.322267| 0.862644 0.855253| 219.078378 220.215676|
|
||
| 59| 220.998959 222.201801| -2.226389 -2.322267| 0.862644 0.855253| 219.078378 220.215676|
|
||
| 60| 221.192310 222.393430| -2.242064 -2.338481| 0.853122 0.844781| 219.279555 220.417926|
|
||
| 61| 261.846289 263.490358| -2.710173 -2.783991| 0.859913 0.815913| 259.515777 261.218863|
|
||
| 62| 262.767806 264.449538| -2.629675 -2.890110| 0.559531 0.797152| 261.296421 262.145680|
|
||
| 63| 263.359964 264.589537| -1.701227 -1.850279| 0.915529 0.889653| 261.802441 262.943431|
|
||
| 64| 263.781512 264.956770| -1.691461 -1.758853| 0.929847 0.926813| 262.208713 263.326643|
|
||
| 65| 263.781512 264.956770| -1.691461 -1.758853| 0.929847 0.926813| 262.208713 263.326643|
|
||
| 66| 264.160364 265.331416| -1.717836 -1.786251| 0.928625 0.925283| 262.565139 263.678629|
|
||
| 67| 264.160364 265.331416| -1.717836 -1.786251| 0.928625 0.925283| 262.565139 263.678629|
|
||
| 68| 265.686782 266.841120| -1.794763 -1.867445| 0.907334 0.910741| 264.058333 265.140361|
|
||
| 69| 604.606083 604.932782| -0.828438 -0.831384| 0.973437 0.973228| 603.799652 604.123655|
|
||
| 70| 616.383618 616.712988| -1.428940 -1.440236| 0.912484 0.909880| 615.079734 615.402546|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.111894 eV
|
||
UG0W0 HOMO-LUMO gap : 0.111894 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027972 au
|
||
RPA@UG0W0 correlation energy: -0.028324 au
|
||
GM@UG0W0 total energy : -1.053858 au
|
||
GM@UG0W0 correlation energy: -0.054209 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023293 | 0.633843 |
|
||
| 2 | 0.023955 | 0.651845 |
|
||
| 3 | 0.353975 | 9.632152 |
|
||
| 4 | 0.354348 | 9.642294 |
|
||
| 5 | 0.458840 | 12.485675 |
|
||
| 6 | 0.460022 | 12.517826 |
|
||
| 7 | 0.577758 | 15.721603 |
|
||
| 8 | 0.583572 | 15.879807 |
|
||
| 9 | 0.597621 | 16.262085 |
|
||
| 10 | 0.597621 | 16.262085 |
|
||
| 11 | 0.598587 | 16.288386 |
|
||
| 12 | 0.598587 | 16.288386 |
|
||
| 13 | 0.696231 | 18.945420 |
|
||
| 14 | 0.696418 | 18.950505 |
|
||
| 15 | 0.867898 | 23.616711 |
|
||
| 16 | 0.867898 | 23.616711 |
|
||
| 17 | 0.869043 | 23.647856 |
|
||
| 18 | 0.869043 | 23.647856 |
|
||
| 19 | 0.885923 | 24.107202 |
|
||
| 20 | 0.894011 | 24.327281 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.633843 eV f = 0.0000 <S**2> = 0.0033
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.613138
|
||
1A -> 4B = 0.261363
|
||
2A -> 1B = -0.675716
|
||
2A -> 3B = 0.302070
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.651845 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.642992
|
||
1A -> 3B = 0.291832
|
||
2A -> 2B = 0.647745
|
||
2A -> 4B = 0.271488
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.632152 eV f = 0.0000 <S**2> = 0.2558
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.744712
|
||
1A -> 3B = 0.127688
|
||
1A -> 5B = 0.105292
|
||
2A -> 2B = 0.636173
|
||
2A -> 4B = 0.103790
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.642294 eV f = 0.0000 <S**2> = 0.2749
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.646891
|
||
1A -> 4B = -0.137167
|
||
2A -> 1B = -0.721257
|
||
2A -> 3B = -0.174767
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.485675 eV f = 0.0000 <S**2> = 0.9742
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.162121
|
||
1A -> 3B = -0.623271
|
||
1A -> 5B = 0.122248
|
||
2A -> 2B = 0.403002
|
||
2A -> 4B = -0.624530
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.517826 eV f = 0.0000 <S**2> = 0.9410
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.439700
|
||
1A -> 4B = -0.561303
|
||
2A -> 1B = -0.135264
|
||
2A -> 3B = -0.664207
|
||
2A -> 5B = 0.121216
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.721603 eV f = 0.0000 <S**2> = 0.9070
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.381164
|
||
1A -> 10B = 0.420457
|
||
2A -> 3B = -0.394126
|
||
2A -> 5B = -0.712375
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.879807 eV f = 0.0000 <S**2> = 0.8949
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.443969
|
||
1A -> 5B = 0.672591
|
||
2A -> 2B = -0.101078
|
||
2A -> 4B = -0.369395
|
||
2A -> 10B = -0.443890
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.262085 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.646227
|
||
1A -> 9B = -0.134157
|
||
2A -> 6B = 0.706958
|
||
2A -> 7B = 0.243292
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.262085 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.134157
|
||
1A -> 9B = -0.646227
|
||
2A -> 6B = 0.243292
|
||
2A -> 7B = -0.706958
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.288386 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.643843
|
||
1A -> 7B = -0.290917
|
||
2A -> 8B = 0.699455
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.288386 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.290917
|
||
1A -> 7B = 0.643843
|
||
2A -> 9B = 0.699455
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.945420 eV f = 0.0000 <S**2> = 0.8933
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.663598
|
||
1A -> 10B = -0.208796
|
||
2A -> 3B = -0.509244
|
||
2A -> 5B = 0.501126
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.950505 eV f = 0.0000 <S**2> = 0.8958
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.539438
|
||
1A -> 5B = -0.513705
|
||
2A -> 4B = -0.613777
|
||
2A -> 10B = 0.250965
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.616711 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.476386
|
||
1A -> 7B = -0.520978
|
||
2A -> 8B = -0.677821
|
||
2A -> 9B = 0.205182
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.616711 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.520978
|
||
1A -> 7B = 0.476386
|
||
2A -> 8B = -0.205182
|
||
2A -> 9B = -0.677821
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.647856 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.739949
|
||
1A -> 9B = -0.117580
|
||
2A -> 6B = -0.615315
|
||
2A -> 7B = -0.244733
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.647856 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.117580
|
||
1A -> 9B = 0.739949
|
||
2A -> 6B = 0.244733
|
||
2A -> 7B = -0.615315
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.107202 eV f = 0.0000 <S**2> = 0.9948
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.504938
|
||
2A -> 10B = -0.854281
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.327281 eV f = 0.0000 <S**2> = 0.9942
|
||
-------------------------------------------------------------
|
||
1A -> 10B = 0.877019
|
||
2A -> 3B = 0.101806
|
||
2A -> 5B = 0.463319
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9996486528
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.469 seconds
|
||
|
||
Total CPU time for QuAcK = 17.103 seconds
|
||
|