2695 lines
196 KiB
Plaintext
2695 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000109 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.498272 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 3.6849659446
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------------------
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Nuclear repulsion energy = 0.2713729286
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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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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.169 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
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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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----------------------------------------------------------
|
||
| 1 | -0.9728311895 | -0.6572869175 | 1.000000 |
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||
| 2 | -0.9862671979 | -0.6474171761 | 0.023686 |
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||
| 3 | -0.9878843289 | -0.6432178758 | 0.008812 |
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||
| 4 | -0.9880969738 | -0.6416065940 | 0.003340 |
|
||
| 5 | -0.9881274056 | -0.6409990346 | 0.001293 |
|
||
| 6 | -0.9881321207 | -0.6407702563 | 0.000512 |
|
||
| 7 | -0.9881329058 | -0.6406839655 | 0.000207 |
|
||
| 8 | -0.9881330447 | -0.6406513510 | 0.000085 |
|
||
| 9 | -0.9881330704 | -0.6406390004 | 0.000036 |
|
||
| 10 | -0.9881330754 | -0.6406343155 | 0.000015 |
|
||
| 11 | -0.9881330763 | -0.6406325357 | 0.000007 |
|
||
| 12 | -0.9881330765 | -0.6406318587 | 0.000003 |
|
||
| 13 | -0.9881330766 | -0.6406316010 | 0.000001 |
|
||
| 14 | -0.9881330766 | -0.6406315027 | 0.000001 |
|
||
| 15 | -0.9881330766 | -0.6406314652 | 0.000000 |
|
||
| 16 | -0.9881330766 | -0.6406314509 | 0.000000 |
|
||
| 17 | -0.9881330766 | -0.6406314454 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.5153409092 au
|
||
One-electron a energy: -1.5153409092 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0488292855 au
|
||
Kinetic a energy: 1.0488292855 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.5641701947 au
|
||
Potential a energy: -2.5641701947 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2558349041 au
|
||
Two-electron aa energy: 0.2558349041 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8964663496 au
|
||
Hartree aa energy: 0.8964663496 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6406314454 au
|
||
Exchange a energy: -0.6406314454 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2595060051 au
|
||
Nuclear repulsion: 0.2713729286 au
|
||
UHF energy: -0.9881330766 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.003174 eV
|
||
UHF LUMO a energy: 6.452472 eV
|
||
UHF HOMOa-LUMOa gap: 18.455646 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.371775 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 -0.69296121 0.75908825 -0.09722909 0.03361662 0.00000000
|
||
2 0.00519318 -0.00161899 -0.16877742 0.19201136 0.00000000
|
||
3 0.01027038 0.00804806 1.87182511 -1.87681094 0.00000000
|
||
4 0.04623142 0.05720144 -1.23698137 2.00330208 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.19772030
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.44352341
|
||
7 0.00255446 0.00001045 0.08251307 0.05270402 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.71237983
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.59800049
|
||
10 -0.01296580 -0.00496736 -0.29247603 -0.19869584 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.39566564
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.88755164
|
||
13 -0.00336571 -0.00737820 0.15043787 0.08431321 0.00000000
|
||
14 -0.00057291 0.00050432 -0.01828128 0.01535161 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00011172
|
||
17 -0.00057291 0.00050432 -0.01828128 0.01535161 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025062
|
||
19 -0.00043369 0.00041101 -0.01404886 0.01609476 0.00000000
|
||
20 0.00016768 0.00092884 -0.19176959 0.19446375 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00205649
|
||
23 0.00016768 0.00092884 -0.19176959 0.19446375 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00461310
|
||
25 -0.00224623 -0.00014278 -0.21469131 0.19155726 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.28864715
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.28956600
|
||
28 0.00213743 0.00044900 0.05546593 0.03666010 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.12908693
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.12816828
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.64748925
|
||
33 0.00213743 0.00044900 0.05546593 0.03666010 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.28750531
|
||
35 0.00431319 0.00091479 0.11591688 0.07771244 0.00000000
|
||
36 -0.69296169 -0.75908796 -0.09722931 -0.03361650 0.00000000
|
||
37 0.00519317 0.00161899 -0.16877782 -0.19201099 0.00000000
|
||
38 0.01027029 -0.00804826 1.87182899 1.87680689 0.00000000
|
||
39 0.04623165 -0.05720122 -1.23698558 -2.00329944 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.19772029
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.44352339
|
||
42 -0.00255445 0.00001051 -0.08251298 0.05270416 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.71237980
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.59800043
|
||
45 0.01296577 -0.00496758 0.29247567 -0.19869633 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.39566562
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.88755159
|
||
48 0.00336579 -0.00737801 -0.15043774 0.08431346 0.00000000
|
||
49 -0.00057291 -0.00050432 -0.01828131 -0.01535157 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011172
|
||
52 -0.00057291 -0.00050432 -0.01828131 -0.01535157 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00025062
|
||
54 -0.00043369 -0.00041101 -0.01404890 -0.01609473 0.00000000
|
||
55 0.00016769 -0.00092882 -0.19176999 -0.19446333 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00205649
|
||
58 0.00016769 -0.00092882 -0.19176999 -0.19446333 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00461309
|
||
60 -0.00224623 0.00014280 -0.21469170 -0.19155680 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.28864713
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.28956598
|
||
63 -0.00213742 0.00044904 -0.05546587 0.03666019 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.12908692
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.12816828
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.64748922
|
||
68 -0.00213742 0.00044904 -0.05546587 0.03666019 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.28750530
|
||
70 -0.00431317 0.00091487 -0.11591674 0.07771263 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.06795745 0.00000000 0.00000000 0.36846983
|
||
2 0.00000000 0.03864368 0.00000000 0.00000000 0.06582088
|
||
3 0.00000000 -0.46079433 0.00000000 0.00000000 -0.64064638
|
||
4 0.00000000 0.24860296 0.00000000 0.00000000 0.93723404
|
||
5 0.44352341 0.00000000 0.03619508 -0.53162057 0.00000000
|
||
6 0.19772030 0.00000000 0.53162057 0.03619508 0.00000000
|
||
7 0.00000000 0.43676497 0.00000000 0.00000000 0.67719038
|
||
8 -1.59800049 0.00000000 -0.13082865 1.92156493 0.00000000
|
||
9 -0.71237983 0.00000000 -1.92156493 -0.13082865 0.00000000
|
||
10 0.00000000 -1.55665785 0.00000000 0.00000000 -2.48469463
|
||
11 0.88755164 0.00000000 0.07850485 -1.15305147 0.00000000
|
||
12 0.39566564 0.00000000 1.15305147 0.07850485 0.00000000
|
||
13 0.00000000 0.89148145 0.00000000 0.00000000 1.77308765
|
||
14 0.00000000 0.00202850 0.00000000 0.00000000 0.00710807
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00025062 0.00000000 0.00011170 -0.00164059 0.00000000
|
||
17 0.00000000 0.00202850 0.00000000 0.00000000 0.00710807
|
||
18 -0.00011172 0.00000000 0.00164059 0.00011170 0.00000000
|
||
19 0.00000000 0.01030878 0.00000000 0.00000000 0.00292413
|
||
20 0.00000000 0.05576385 0.00000000 0.00000000 0.07004298
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00461310 0.00000000 -0.00082041 0.01204985 0.00000000
|
||
23 0.00000000 0.05576385 0.00000000 0.00000000 0.07004298
|
||
24 0.00205649 0.00000000 -0.01204985 -0.00082041 0.00000000
|
||
25 0.00000000 0.00239086 0.00000000 0.00000000 0.09081557
|
||
26 0.64748925 0.00000000 0.05239690 -0.76958722 0.00000000
|
||
27 0.12908693 0.00000000 0.34416987 0.02343261 0.00000000
|
||
28 0.00000000 0.28436289 0.00000000 0.00000000 0.43062518
|
||
29 0.28956600 0.00000000 0.02343261 -0.34416987 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.28750531 0.00000000 0.02358146 -0.34635619 0.00000000
|
||
32 0.28864715 0.00000000 0.76958722 0.05239690 0.00000000
|
||
33 0.00000000 0.28436289 0.00000000 0.00000000 0.43062518
|
||
34 0.12816828 0.00000000 0.34635619 0.02358146 0.00000000
|
||
35 0.00000000 0.62339797 0.00000000 0.00000000 0.98535746
|
||
36 0.00000000 -0.06795756 0.00000000 0.00000000 -0.36846998
|
||
37 0.00000000 0.03864372 0.00000000 0.00000000 -0.06582097
|
||
38 0.00000000 -0.46079457 0.00000000 0.00000000 0.64064689
|
||
39 0.00000000 0.24860310 0.00000000 0.00000000 -0.93723411
|
||
40 0.44352339 0.00000000 -0.03619508 0.53162060 0.00000000
|
||
41 0.19772029 0.00000000 -0.53162060 -0.03619508 0.00000000
|
||
42 0.00000000 -0.43676499 0.00000000 0.00000000 0.67719037
|
||
43 -1.59800043 0.00000000 0.13082865 -1.92156505 0.00000000
|
||
44 -0.71237980 0.00000000 1.92156505 0.13082865 0.00000000
|
||
45 0.00000000 1.55665790 0.00000000 0.00000000 -2.48469463
|
||
46 0.88755159 0.00000000 -0.07850485 1.15305152 0.00000000
|
||
47 0.39566562 0.00000000 -1.15305152 -0.07850485 0.00000000
|
||
48 0.00000000 -0.89148146 0.00000000 0.00000000 1.77308766
|
||
49 0.00000000 0.00202850 0.00000000 0.00000000 -0.00710807
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00025062 0.00000000 0.00011170 -0.00164059 0.00000000
|
||
52 0.00000000 0.00202850 0.00000000 0.00000000 -0.00710807
|
||
53 0.00011172 0.00000000 0.00164059 0.00011170 0.00000000
|
||
54 0.00000000 0.01030878 0.00000000 0.00000000 -0.00292414
|
||
55 0.00000000 0.05576388 0.00000000 0.00000000 -0.07004305
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00461309 0.00000000 -0.00082041 0.01204985 0.00000000
|
||
58 0.00000000 0.05576388 0.00000000 0.00000000 -0.07004305
|
||
59 -0.00205649 0.00000000 -0.01204985 -0.00082041 0.00000000
|
||
60 0.00000000 0.00239088 0.00000000 0.00000000 -0.09081565
|
||
61 0.64748922 0.00000000 -0.05239691 0.76958727 0.00000000
|
||
62 0.12908692 0.00000000 -0.34416989 -0.02343261 0.00000000
|
||
63 0.00000000 -0.28436290 0.00000000 0.00000000 0.43062518
|
||
64 0.28956598 0.00000000 -0.02343261 0.34416989 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.28750530 0.00000000 -0.02358146 0.34635621 0.00000000
|
||
67 0.28864713 0.00000000 -0.76958727 -0.05239691 0.00000000
|
||
68 0.00000000 -0.28436290 0.00000000 0.00000000 0.43062518
|
||
69 0.12816828 0.00000000 -0.34635621 -0.02358146 0.00000000
|
||
70 0.00000000 -0.62339799 0.00000000 0.00000000 0.98535746
|
||
11 12 13 14 15
|
||
1 2.08543027 1.95815200 -0.27589814 0.00000000 0.00000000
|
||
2 0.88622113 1.10159892 -0.07014438 0.00000000 0.00000000
|
||
3 -4.67283445 -5.21535166 0.74130174 0.00000000 0.00000000
|
||
4 0.36369915 0.64644496 -0.09191351 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.48866191 0.43361700
|
||
6 0.00000000 0.00000000 0.00000000 0.43361700 -1.48866191
|
||
7 0.05341308 -0.21415980 1.40342264 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.64522690 -1.64434001
|
||
9 0.00000000 0.00000000 0.00000000 -1.64434001 5.64522690
|
||
10 -0.21461144 0.82307439 -5.22688152 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.00499920 0.29273587
|
||
12 0.00000000 0.00000000 0.00000000 0.29273587 -1.00499920
|
||
13 0.15351355 -0.60450459 0.99368478 0.00000000 0.00000000
|
||
14 0.04559191 0.03945190 -0.03733190 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.01007078 -0.00293341
|
||
17 0.04559191 0.03945190 -0.03733190 0.00000000 0.00000000
|
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55 0.00000000 0.00000000 0.00064274 -0.35885656 -0.00017896
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57 0.32615447 -0.20450274 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.00064274 0.35885656 0.00017896
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59 -0.20450274 -0.32615447 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 -0.00101198 -0.00161398 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.00001328 -0.00741543 0.00000417
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64 0.00161398 -0.00101198 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 -0.00856260 -0.00001534 -0.01000605
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66 0.04976977 -0.03120624 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -0.00001328 0.00741543 -0.00000417
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69 -0.03120624 -0.04976977 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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56 57 58 59 60
|
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1 0.00000000 -0.50228667 0.00000000 0.00000000 1.29384182
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2 0.00000000 0.12140981 0.00000000 0.00000000 -0.06699438
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3 0.00000000 0.31341396 0.00000000 0.00000000 -1.64402509
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4 0.00000000 0.10807352 0.00000000 0.00000000 -0.35226080
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5 0.00000000 0.00000000 0.05086608 0.09805826 0.00000000
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6 0.00000000 0.00000000 -0.09805826 0.05086608 0.00000000
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7 0.00000000 -0.32033309 0.00000000 0.00000000 -0.17100424
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8 0.00000000 0.00000000 -0.17803644 -0.34321382 0.00000000
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9 0.00000000 0.00000000 0.34321382 -0.17803644 0.00000000
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10 0.00000000 1.01369861 0.00000000 0.00000000 1.29810492
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11 0.00000000 0.00000000 0.05789593 0.11161020 0.00000000
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12 0.00000000 0.00000000 -0.11161020 0.05789593 0.00000000
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13 0.00000000 -0.13822382 0.00000000 0.00000000 -0.67591272
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20 -0.37155655 0.20350320 0.00000000 0.00000000 0.56740048
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21 -0.00020665 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.22716705 0.43792648 0.00000000
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23 0.37155655 0.20350320 0.00000000 0.00000000 0.56740048
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24 0.00000000 0.00000000 -0.43792648 0.22716705 0.00000000
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25 0.00000000 -0.39242519 0.00000000 0.00000000 -0.54803404
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26 0.00000000 0.00000000 0.05257900 0.10136036 0.00000000
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27 0.00000000 0.00000000 -0.04532973 0.02351404 0.00000000
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28 -0.00866551 -0.21257377 0.00000000 0.00000000 -0.16045857
|
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29 0.00000000 0.00000000 0.02351404 0.04532973 0.00000000
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30 -0.00000482 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.06486684 0.12504854 0.00000000
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32 0.00000000 0.00000000 -0.10136036 0.05257900 0.00000000
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33 0.00866551 -0.21257377 0.00000000 0.00000000 -0.16045857
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34 0.00000000 0.00000000 -0.12504854 0.06486684 0.00000000
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35 0.00000000 -0.39946600 0.00000000 0.00000000 -0.78545543
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36 0.00000000 -0.50228679 0.00000000 0.00000000 -1.29384149
|
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37 0.00000000 0.12140982 0.00000000 0.00000000 0.06699430
|
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38 0.00000000 0.31341412 0.00000000 0.00000000 1.64402488
|
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39 0.00000000 0.10807355 0.00000000 0.00000000 0.35226072
|
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40 0.00000000 0.00000000 -0.05086607 -0.09805823 0.00000000
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41 0.00000000 0.00000000 0.09805823 -0.05086607 0.00000000
|
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42 0.00000000 0.32033306 0.00000000 0.00000000 -0.17100421
|
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43 0.00000000 0.00000000 0.17803638 0.34321371 0.00000000
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44 0.00000000 0.00000000 -0.34321371 0.17803638 0.00000000
|
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45 0.00000000 -1.01369844 0.00000000 0.00000000 1.29810470
|
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46 0.00000000 0.00000000 -0.05789592 -0.11161018 0.00000000
|
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47 0.00000000 0.00000000 0.11161018 -0.05789592 0.00000000
|
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48 0.00000000 0.13822374 0.00000000 0.00000000 -0.67591271
|
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49 -0.75133280 -0.41381226 0.00000000 0.00000000 0.47112695
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50 -0.00041787 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.40708416 -0.78476580 0.00000000
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52 0.75133280 -0.41381226 0.00000000 0.00000000 0.47112695
|
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53 0.00000000 0.00000000 0.78476580 -0.40708416 0.00000000
|
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54 0.00000000 0.87403524 0.00000000 0.00000000 -0.90319459
|
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55 0.37155720 0.20350314 0.00000000 0.00000000 -0.56740048
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56 0.00020665 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.22716710 0.43792657 0.00000000
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58 -0.37155720 0.20350314 0.00000000 0.00000000 -0.56740048
|
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59 0.00000000 0.00000000 -0.43792657 0.22716710 0.00000000
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60 0.00000000 -0.39242512 0.00000000 0.00000000 0.54803409
|
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61 0.00000000 0.00000000 -0.05257897 -0.10136031 0.00000000
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62 0.00000000 0.00000000 0.04532971 -0.02351403 0.00000000
|
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63 -0.00866549 0.21257376 0.00000000 0.00000000 -0.16045852
|
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64 0.00000000 0.00000000 -0.02351403 -0.04532971 0.00000000
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65 -0.00000482 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.06486682 -0.12504850 0.00000000
|
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67 0.00000000 0.00000000 0.10136031 -0.05257897 0.00000000
|
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68 0.00866549 0.21257376 0.00000000 0.00000000 -0.16045852
|
||
69 0.00000000 0.00000000 0.12504850 -0.06486682 0.00000000
|
||
70 0.00000000 0.39946588 0.00000000 0.00000000 -0.78545529
|
||
61 62 63 64 65
|
||
1 -10.39874500 8.78784738 0.00000000 0.00000000 0.00000000
|
||
2 2.36963857 -1.82200388 0.00000000 0.00000000 0.00000000
|
||
3 6.82915691 -6.02707101 0.00000000 0.00000000 0.00000000
|
||
4 2.79075398 -2.16605568 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.59962433 -0.71275334 -0.12538518
|
||
6 0.00000000 0.00000000 0.71275334 0.59962433 -1.04099989
|
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7 0.14470171 0.57958908 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -4.04327008 4.80609964 0.79984871
|
||
9 0.00000000 0.00000000 -4.80609964 -4.04327008 6.64067678
|
||
10 -1.05412455 -3.50469601 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.28531328 -0.33914233 -0.06419142
|
||
12 0.00000000 0.00000000 0.33914233 0.28531328 -0.53294391
|
||
13 0.06822062 0.27664545 0.00000000 0.00000000 0.00000000
|
||
14 0.43425345 -0.40231279 0.00000000 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.00570582 0.00678232 0.00059117
|
||
17 0.43425345 -0.40231279 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00678232 -0.00570582 0.00490812
|
||
19 0.34549631 -0.36744366 0.00000000 0.00000000 0.00000000
|
||
20 -0.70028931 0.62565036 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00115746 -0.00137584 -0.00141642
|
||
23 -0.70028931 0.62565036 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00137584 0.00115746 -0.01175970
|
||
25 -0.63740651 0.56282265 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 2.27212047 -2.70079346 -0.44535544
|
||
27 0.00000000 0.00000000 1.20783155 1.01612316 -1.65358394
|
||
28 0.23323533 0.86993974 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 1.01612316 -1.20783155 -0.19916901
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 1.02578855 -1.21932048 -0.19788262
|
||
32 0.00000000 0.00000000 2.70079346 2.27212047 -3.69752611
|
||
33 0.23323533 0.86993974 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 1.21932048 1.02578855 -1.64290387
|
||
35 0.62666925 1.90610838 0.00000000 0.00000000 0.00000000
|
||
36 -10.39873227 -8.78786065 0.00000000 0.00000000 0.00000000
|
||
37 2.36963592 1.82200689 0.00000000 0.00000000 0.00000000
|
||
38 6.82914824 6.02707970 0.00000000 0.00000000 0.00000000
|
||
39 2.79075080 2.16605925 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.59962326 -0.71275208 0.12538535
|
||
41 0.00000000 0.00000000 0.71275208 0.59962326 1.04100131
|
||
42 -0.14470221 0.57958856 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -4.04326331 4.80609160 -0.79984988
|
||
44 0.00000000 0.00000000 -4.80609160 -4.04326331 -6.64068646
|
||
45 1.05412772 -3.50469254 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.28531273 -0.33914168 0.06419151
|
||
47 0.00000000 0.00000000 0.33914168 0.28531273 0.53294459
|
||
48 -0.06822088 0.27664520 0.00000000 0.00000000 0.00000000
|
||
49 0.43425290 0.40231335 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00570582 -0.00678232 0.00059117
|
||
52 0.43425290 0.40231335 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00678232 0.00570582 0.00490814
|
||
54 0.34549569 0.36744410 0.00000000 0.00000000 0.00000000
|
||
55 -0.70028844 -0.62565125 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00115745 0.00137582 -0.00141642
|
||
58 -0.70028844 -0.62565125 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00137582 -0.00115745 -0.01175971
|
||
60 -0.63740562 -0.56282343 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 2.27211670 -2.70078898 0.44535609
|
||
62 0.00000000 0.00000000 1.20782955 1.01612148 1.65358638
|
||
63 -0.23323610 0.86993892 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 1.01612148 -1.20782955 0.19916930
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 1.02578688 -1.21931849 0.19788292
|
||
67 0.00000000 0.00000000 2.70078898 2.27211670 3.69753155
|
||
68 -0.23323610 0.86993892 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 1.21931849 1.02578688 1.64290633
|
||
70 -0.62667102 1.90610638 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.28176417 4.49511707 53.92096850 55.48707686
|
||
2 0.00000000 0.59447814 -0.94634922 -26.17763420 -26.74775247
|
||
3 0.00000000 1.56675145 -2.84678827 -31.66618973 -33.02586119
|
||
4 0.00000000 0.59472542 -1.32385269 -15.24939888 -15.43625644
|
||
5 -1.04099989 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.12538518 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.96690058 -1.34150517 0.05993232 -0.24732089
|
||
8 6.64067678 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -0.79984871 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.35718451 7.18280967 -0.16646219 0.86888647
|
||
11 -0.53294391 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.06419142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.48048368 -0.60054397 0.04961902 -0.16637175
|
||
14 0.00000000 0.04105743 -0.14781626 3.49782988 3.56986704
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00490812 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.04105743 -0.14781626 3.49782988 3.56986704
|
||
18 -0.00059117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.08760613 -0.44887371 3.53109117 3.52895600
|
||
20 0.00000000 -0.13988823 0.18774723 3.26240964 3.39647492
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01175970 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.13988823 0.18774723 3.26240964 3.39647492
|
||
24 0.00141642 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.21006803 0.49637354 3.20622022 3.45201889
|
||
26 -3.69752611 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.19916901 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.55751271 -1.82093622 0.07088944 -0.22723279
|
||
29 -1.65358394 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.64290387 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.44535544 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.55751271 -1.82093622 0.07088944 -0.22723279
|
||
34 0.19788262 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.60200869 -3.74103226 0.03585180 -0.35854943
|
||
36 0.00000000 -2.28176894 -4.49511830 53.92096299 -55.48708221
|
||
37 0.00000000 0.59447916 0.94634945 -26.17763155 26.74775507
|
||
38 0.00000000 1.56675460 2.84678903 -31.66618645 33.02586433
|
||
39 0.00000000 0.59472669 1.32385303 -15.24939734 15.43625795
|
||
40 1.04100131 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.12538535 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.96690014 -1.34150562 -0.05993234 -0.24732088
|
||
43 -6.64068646 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.79984988 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.35718237 7.18281268 0.16646226 0.86888647
|
||
46 0.53294459 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.06419151 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.48048351 -0.60054419 -0.04961903 -0.16637175
|
||
49 0.00000000 0.04105760 0.14781634 3.49782953 -3.56986739
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00490814 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.04105760 0.14781634 3.49782953 -3.56986739
|
||
53 -0.00059117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.08760646 0.44887376 3.53109082 -3.52895635
|
||
55 0.00000000 -0.13988850 -0.18774731 3.26240931 -3.39647524
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01175971 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.13988850 -0.18774731 3.26240931 -3.39647524
|
||
59 0.00141642 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.21006846 -0.49637358 3.20621987 -3.45201921
|
||
61 3.69753155 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.19916930 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.55751216 -1.82093695 -0.07088946 -0.22723279
|
||
64 1.65358638 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.64290633 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.44535609 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.55751216 -1.82093695 -0.07088946 -0.22723279
|
||
69 -0.19788292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.60200761 -3.74103398 -0.03585183 -0.35854943
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
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53 0.00000000 0.00000000 0.83784241 -0.28138908 0.00000000
|
||
54 0.00000000 -0.87341698 0.00000000 0.00000000 -0.90480201
|
||
55 -0.36969200 -0.20369935 0.00000000 0.00000000 -0.56295869
|
||
56 0.00058721 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.15631811 0.46544075 0.00000000
|
||
58 0.36969200 -0.20369935 0.00000000 0.00000000 -0.56295869
|
||
59 0.00000000 0.00000000 -0.46544075 0.15631811 0.00000000
|
||
60 0.00000000 0.38943765 0.00000000 0.00000000 0.54870119
|
||
61 0.00000000 0.00000000 -0.03646635 -0.10857938 0.00000000
|
||
62 0.00000000 0.00000000 0.04855818 -0.01630825 0.00000000
|
||
63 0.00864259 -0.21214959 0.00000000 0.00000000 -0.15527732
|
||
64 0.00000000 0.00000000 -0.01630825 -0.04855818 0.00000000
|
||
65 -0.00001373 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.04466116 -0.13297961 0.00000000
|
||
67 0.00000000 0.00000000 0.10857938 -0.03646635 0.00000000
|
||
68 -0.00864259 -0.21214959 0.00000000 0.00000000 -0.15527732
|
||
69 0.00000000 0.00000000 0.13297961 -0.04466116 0.00000000
|
||
70 0.00000000 -0.39965748 0.00000000 0.00000000 -0.77245748
|
||
61 62 63 64 65
|
||
1 -10.34849018 0.00000000 -0.00000000 8.63692919 0.00000000
|
||
2 2.35218965 0.00000000 0.00000000 -1.78560088 0.00000000
|
||
3 6.78043587 0.00000000 0.00000000 -5.91796692 0.00000000
|
||
4 2.78001310 0.00000000 0.00000000 -2.12584374 0.00000000
|
||
5 0.00000000 -0.59490438 0.69981199 0.00000000 -0.13793629
|
||
6 0.00000000 -0.69981199 -0.59490438 0.00000000 -1.02558326
|
||
7 0.15874563 0.00000000 0.00000000 0.61267557 0.00000000
|
||
8 0.00000000 4.04299372 -4.75595002 0.00000000 0.88609583
|
||
9 0.00000000 4.75595002 4.04299372 0.00000000 6.58829574
|
||
10 -1.15574564 0.00000000 0.00000000 -3.69853617 0.00000000
|
||
11 0.00000000 -0.28490958 0.33515158 0.00000000 -0.07101182
|
||
12 0.00000000 -0.33515158 -0.28490958 0.00000000 -0.52798673
|
||
13 0.07583455 0.00000000 0.00000000 0.29157361 0.00000000
|
||
14 0.43392434 0.00000000 0.00000000 -0.39929448 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00563679 -0.00663081 0.00000000 0.00063083
|
||
17 0.43392434 0.00000000 0.00000000 -0.39929448 0.00000000
|
||
18 0.00000000 0.00663081 0.00563679 0.00000000 0.00469035
|
||
19 0.34611375 0.00000000 0.00000000 -0.35312293 0.00000000
|
||
20 -0.69037279 0.00000000 0.00000000 0.61389730 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00112470 0.00132304 0.00000000 -0.00154889
|
||
23 -0.69037279 0.00000000 0.00000000 0.61389730 0.00000000
|
||
24 0.00000000 -0.00132304 -0.00112470 0.00000000 -0.01151630
|
||
25 -0.62740845 0.00000000 0.00000000 0.54021053 0.00000000
|
||
26 0.00000000 -2.27340764 2.67430866 0.00000000 -0.49368694
|
||
27 0.00000000 -1.19598719 -1.01669881 0.00000000 -1.64156857
|
||
28 0.25873835 0.00000000 0.00000000 0.92012374 0.00000000
|
||
29 0.00000000 -1.01669881 1.19598719 0.00000000 -0.22078351
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -1.02634105 1.20732978 0.00000000 -0.21935900
|
||
32 0.00000000 -2.67430866 -2.27340764 0.00000000 -3.67065892
|
||
33 0.25873835 0.00000000 0.00000000 0.92012374 0.00000000
|
||
34 0.00000000 -1.20732978 -1.02634105 0.00000000 -1.63097708
|
||
35 0.68434205 0.00000000 0.00000000 2.00745696 0.00000000
|
||
36 -10.34847281 0.00000000 0.00000000 -8.63694712 0.00000000
|
||
37 2.35218604 0.00000000 0.00000000 1.78560494 0.00000000
|
||
38 6.78042405 0.00000000 0.00000000 5.91797861 0.00000000
|
||
39 2.78000876 0.00000000 0.00000000 2.12584857 0.00000000
|
||
40 0.00000000 -0.59490302 0.69981039 0.00000000 0.13793653
|
||
41 0.00000000 -0.69981039 -0.59490302 0.00000000 1.02558506
|
||
42 -0.15874634 0.00000000 0.00000000 0.61267481 0.00000000
|
||
43 0.00000000 4.04298503 -4.75593979 0.00000000 -0.88609749
|
||
44 0.00000000 4.75593979 4.04298503 0.00000000 -6.58830808
|
||
45 1.15575022 0.00000000 0.00000000 -3.69853103 0.00000000
|
||
46 0.00000000 -0.28490888 0.33515076 0.00000000 0.07101193
|
||
47 0.00000000 -0.33515076 -0.28490888 0.00000000 0.52798760
|
||
48 -0.07583493 0.00000000 0.00000000 0.29157324 0.00000000
|
||
49 0.43392358 0.00000000 0.00000000 0.39929524 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00563679 0.00663081 0.00000000 0.00063083
|
||
52 0.43392358 0.00000000 0.00000000 0.39929524 0.00000000
|
||
53 0.00000000 -0.00663081 -0.00563679 0.00000000 0.00469038
|
||
54 0.34611292 0.00000000 0.00000000 0.35312352 0.00000000
|
||
55 -0.69037161 0.00000000 0.00000000 -0.61389849 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00112469 -0.00132303 0.00000000 -0.00154889
|
||
58 -0.69037161 0.00000000 0.00000000 -0.61389849 0.00000000
|
||
59 0.00000000 0.00132303 0.00112469 0.00000000 -0.01151630
|
||
60 -0.62740726 0.00000000 0.00000000 -0.54021158 0.00000000
|
||
61 0.00000000 -2.27340280 2.67430296 0.00000000 0.49368787
|
||
62 0.00000000 -1.19598464 -1.01669664 0.00000000 1.64157168
|
||
63 -0.25873947 0.00000000 0.00000000 0.92012252 0.00000000
|
||
64 0.00000000 -1.01669664 1.19598464 0.00000000 0.22078393
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.02633890 1.20732725 0.00000000 0.21935943
|
||
67 0.00000000 -2.67430296 -2.27340280 0.00000000 3.67066586
|
||
68 -0.25873947 0.00000000 0.00000000 0.92012252 0.00000000
|
||
69 0.00000000 -1.20732725 -1.02633890 0.00000000 1.63098021
|
||
70 -0.68434459 0.00000000 0.00000000 2.00745399 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.45821994 -4.76074714 53.92275733 55.48931428
|
||
2 0.00000000 0.63371468 0.99783626 -26.17783273 -26.74804836
|
||
3 0.00000000 1.67910717 3.02475761 -31.66654428 -33.02648056
|
||
4 0.00000000 0.64274182 1.38943146 -15.25002625 -15.43704577
|
||
5 1.02558326 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.13793629 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.95170525 1.30937649 0.05983483 -0.24743648
|
||
8 -6.58829574 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.88609583 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.30083726 -7.03261048 -0.16607801 0.86934004
|
||
11 0.52798673 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.07101182 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.47572978 0.58855113 0.04956888 -0.16641188
|
||
14 0.00000000 0.04892035 0.16180873 3.49773473 3.56975894
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00469035 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.04892035 0.16180873 3.49773473 3.56975894
|
||
18 0.00063083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.09334426 0.45843722 3.53100267 3.52879742
|
||
20 0.00000000 -0.15063355 -0.20524957 3.26217497 3.39624856
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01151630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.15063355 -0.20524957 3.26217497 3.39624856
|
||
24 -0.00154889 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.21904462 -0.50816512 3.20598531 3.45186014
|
||
26 3.67065892 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.22078351 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.54518429 1.78389225 0.07081134 -0.22734536
|
||
29 1.64156857 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.63097708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.49368694 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.54518429 1.78389225 0.07081134 -0.22734536
|
||
34 -0.21935900 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.57175074 3.66302558 0.03565835 -0.35875058
|
||
36 0.00000000 -2.45822656 4.76074911 53.92275143 -55.48932000
|
||
37 0.00000000 0.63371608 -0.99783665 -26.17782989 26.74805114
|
||
38 0.00000000 1.67911155 -3.02475884 -31.66654077 33.02648392
|
||
39 0.00000000 0.64274357 -1.38943200 -15.25002461 15.43704739
|
||
40 -1.02558506 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.13793653 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.95170480 1.30937704 -0.05983485 -0.24743648
|
||
43 6.58830808 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -0.88609749 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -6.30083513 -7.03261419 0.16607809 0.86934004
|
||
46 -0.52798760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.07101193 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.47572962 0.58855141 -0.04956890 -0.16641187
|
||
49 0.00000000 0.04892060 -0.16180885 3.49773435 -3.56975931
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00469038 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.04892060 -0.16180885 3.49773435 -3.56975931
|
||
53 0.00063083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.09334470 -0.45843729 3.53100229 -3.52879779
|
||
55 0.00000000 -0.15063393 0.20524970 3.26217461 -3.39624891
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01151630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -0.15063393 0.20524970 3.26217461 -3.39624891
|
||
59 -0.00154889 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -0.21904518 0.50816519 3.20598495 -3.45186048
|
||
61 -3.67066586 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.22078393 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.54518373 1.78389316 -0.07081136 -0.22734536
|
||
64 -1.64157168 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.63098021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.49368787 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.54518373 1.78389316 -0.07081136 -0.22734536
|
||
69 0.21935943 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 3.57174968 3.66302770 -0.03565838 -0.35875058
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.56256259
|
||
2 -0.44110851
|
||
3 0.23712396
|
||
4 0.25978124
|
||
5 0.41177222
|
||
6 0.41177222
|
||
7 0.46501362
|
||
8 0.56559269
|
||
9 0.56559269
|
||
10 0.82393606
|
||
11 1.11738769
|
||
12 1.17678219
|
||
13 1.60315182
|
||
14 1.80904740
|
||
15 1.80904740
|
||
16 1.85707406
|
||
17 1.85707406
|
||
18 1.89304013
|
||
19 1.89304013
|
||
20 2.01354424
|
||
21 2.03115801
|
||
22 2.03115801
|
||
23 2.10291332
|
||
24 2.10291332
|
||
25 2.17621177
|
||
26 2.35646025
|
||
27 2.35646025
|
||
28 2.96473340
|
||
29 3.03037471
|
||
30 3.10912174
|
||
31 4.36376785
|
||
32 4.38712076
|
||
33 4.38712076
|
||
34 4.49910680
|
||
35 4.49910680
|
||
36 4.74574219
|
||
37 5.97848954
|
||
38 5.97848954
|
||
39 6.01967615
|
||
40 6.03892663
|
||
41 6.03892663
|
||
42 6.05488305
|
||
43 6.05488305
|
||
44 6.05689911
|
||
45 6.05689911
|
||
46 6.07082918
|
||
47 6.07082918
|
||
48 6.15841269
|
||
49 6.15841269
|
||
50 6.43563833
|
||
51 8.02604547
|
||
52 8.02604547
|
||
53 8.10013077
|
||
54 8.10013077
|
||
55 8.14862349
|
||
56 8.14862349
|
||
57 8.17057564
|
||
58 8.33367541
|
||
59 8.33367541
|
||
60 8.91025608
|
||
61 9.61055570
|
||
62 9.67478664
|
||
63 9.68195715
|
||
64 9.68195715
|
||
65 9.73887953
|
||
66 9.73887953
|
||
67 9.82711382
|
||
68 9.95017802
|
||
69 22.39305937
|
||
70 23.09447059
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.01366249
|
||
2 0.10811770
|
||
3 0.32738969
|
||
4 0.38132258
|
||
5 0.48082444
|
||
6 0.48082444
|
||
7 0.56239568
|
||
8 0.63295221
|
||
9 0.63295221
|
||
10 0.88569742
|
||
11 1.22422921
|
||
12 1.26142069
|
||
13 1.65963967
|
||
14 1.88053350
|
||
15 1.88053350
|
||
16 1.92700857
|
||
17 1.92700857
|
||
18 1.94035581
|
||
19 1.94035581
|
||
20 2.07691908
|
||
21 2.07691908
|
||
22 2.08846948
|
||
23 2.14836454
|
||
24 2.14836454
|
||
25 2.23346897
|
||
26 2.40081670
|
||
27 2.40081670
|
||
28 3.00431449
|
||
29 3.10713945
|
||
30 3.18845461
|
||
31 4.41752039
|
||
32 4.43736661
|
||
33 4.43736661
|
||
34 4.54791017
|
||
35 4.54791017
|
||
36 4.78995035
|
||
37 6.01193952
|
||
38 6.01193952
|
||
39 6.05297231
|
||
40 6.07165900
|
||
41 6.07165900
|
||
42 6.08735903
|
||
43 6.08735903
|
||
44 6.08935217
|
||
45 6.08935217
|
||
46 6.10321507
|
||
47 6.10321507
|
||
48 6.19064053
|
||
49 6.19064053
|
||
50 6.47006480
|
||
51 8.07225747
|
||
52 8.07225747
|
||
53 8.14576004
|
||
54 8.14576004
|
||
55 8.19388160
|
||
56 8.19388160
|
||
57 8.21593114
|
||
58 8.37766120
|
||
59 8.37766120
|
||
60 8.95108647
|
||
61 9.67409516
|
||
62 9.72662875
|
||
63 9.72662875
|
||
64 9.73361892
|
||
65 9.78289793
|
||
66 9.78289793
|
||
67 9.87155005
|
||
68 9.99595512
|
||
69 22.40563670
|
||
70 23.10739961
|
||
|
||
Total CPU time for UHF = 1.403 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.015 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 | 0.693474 | 18.870388 |
|
||
| 2 | 0.721725 | 19.639125 |
|
||
| 3 | 0.828402 | 22.541974 |
|
||
| 4 | 0.842943 | 22.937657 |
|
||
| 5 | 0.875025 | 23.810650 |
|
||
| 6 | 0.875025 | 23.810650 |
|
||
| 7 | 0.949713 | 25.843000 |
|
||
| 8 | 0.990456 | 26.951671 |
|
||
| 9 | 0.990456 | 26.951671 |
|
||
| 10 | 1.069510 | 29.102862 |
|
||
| 11 | 1.069510 | 29.102862 |
|
||
| 12 | 1.069872 | 29.112695 |
|
||
| 13 | 1.157419 | 31.494969 |
|
||
| 14 | 1.157419 | 31.494969 |
|
||
| 15 | 1.303496 | 35.469937 |
|
||
| 16 | 1.410695 | 38.386977 |
|
||
| 17 | 1.598777 | 43.504939 |
|
||
| 18 | 1.638594 | 44.588411 |
|
||
| 19 | 1.736460 | 47.251493 |
|
||
| 20 | 1.778579 | 48.397600 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -15.308108 0.371775| 0.165291 -0.922676| 0.958821 0.978858| -15.149623 -0.531393|
|
||
| 2| -12.003174 2.942032| -0.004008 -0.741787| 0.964942 0.982609| -12.007041 2.213146|
|
||
| 3| 6.452472 8.908727| -0.154947 -0.854024| 0.994349 0.974007| 6.298400 8.076903|
|
||
| 4| 7.069008 10.376316| -0.137892 -1.159673| 0.994679 0.964082| 6.931849 9.258297|
|
||
| 5| 11.204893 13.083899| -0.346842 -0.638396| 0.988646 0.977806| 10.861989 12.459672|
|
||
| 6| 11.204893 13.083899| -0.346842 -0.638396| 0.988646 0.977806| 10.861989 12.459672|
|
||
| 7| 12.653665 15.303566| -0.451798 -0.838049| 0.985745 0.970290| 12.208307 14.490416|
|
||
| 8| 15.390561 17.223507| -0.362290 -0.681739| 0.988215 0.969983| 15.032541 16.562232|
|
||
| 9| 15.390561 17.223507| -0.362290 -0.681739| 0.988215 0.969983| 15.032541 16.562232|
|
||
| 10| 22.420442 24.101054| -0.508388 -0.733117| 0.976542 0.803744| 21.923980 23.511816|
|
||
| 11| 30.405668 33.312974| -0.549581 -1.329714| 0.484230 0.715710| 30.139544 32.361285|
|
||
| 12| 32.021875 34.325005| -1.123800 -0.953795| 0.412190 0.338329| 31.558656 34.002308|
|
||
| 13| 43.623983 45.161096| -0.322928 0.249640| 0.716909 0.370578| 43.392473 45.253607|
|
||
| 14| 49.226687 51.171923| -0.802971 -0.984143| 0.941704 0.923982| 48.470526 50.262592|
|
||
| 15| 49.226687 51.171923| -0.802971 -0.984143| 0.941704 0.923982| 48.470526 50.262592|
|
||
| 16| 50.533559 52.436574| -1.330857 -1.672225| 0.446931 0.367489| 49.938758 51.822050|
|
||
| 17| 50.533559 52.436574| -1.330857 -1.672225| 0.446931 0.367489| 49.938758 51.822050|
|
||
| 18| 51.512246 52.799771| -0.499495 -0.494283| 0.826036 0.839709| 51.099645 52.384717|
|
||
| 19| 51.512246 52.799771| -0.499495 -0.494283| 0.826036 0.839709| 51.099645 52.384717|
|
||
| 20| 54.791330 56.515847| -1.636784 -0.615824| 0.588744 0.941364| 53.827683 55.936133|
|
||
| 21| 55.270625 56.515847| -0.520105 -0.615824| 0.947007 0.941364| 54.778082 55.936133|
|
||
| 22| 55.270625 56.830149| -0.520105 -1.529839| 0.947007 0.426614| 54.778082 56.177499|
|
||
| 23| 57.223186 58.459977| -0.609730 -0.716065| 0.948419 0.942392| 56.644906 57.785163|
|
||
| 24| 57.223186 58.459977| -0.609730 -0.716065| 0.948419 0.942392| 56.644906 57.785163|
|
||
| 25| 59.217739 60.775786| -1.488571 -0.813706| 0.315485 0.572798| 58.748117 60.309697|
|
||
| 26| 64.122549 65.329550| -0.917739 -0.803282| 0.882866 0.699088| 63.312309 64.767986|
|
||
| 27| 64.122549 65.329550| -0.917739 -0.803282| 0.882866 0.699088| 63.312309 64.767986|
|
||
| 28| 80.674505 81.751561| -3.628719 0.724131| 0.096514 0.070487| 80.324282 81.802603|
|
||
| 29| 82.460696 84.549571| 2.936120 2.011023| 0.112255 0.243150| 82.790289 85.038551|
|
||
| 30| 84.603512 86.762269| -0.539045 1.517498| 0.239382 0.109048| 84.474474 86.927750|
|
||
| 31| 118.744171 120.206853| -0.639054 0.452665| 0.332091 0.133344| 118.531947 120.267213|
|
||
| 32| 119.379637 120.746896| -0.567035 -0.639886| 0.794659 0.635789| 118.929037 120.340063|
|
||
| 33| 119.379637 120.746896| -0.567035 -0.639886| 0.794659 0.635789| 118.929037 120.340063|
|
||
| 34| 122.426932 123.754939| -0.697001 -0.804477| 0.812744 0.707045| 121.860448 123.186138|
|
||
| 35| 122.426932 123.754939| -0.697001 -0.804477| 0.812744 0.707045| 121.860448 123.186138|
|
||
| 36| 129.138223 130.341188| -1.054674 -1.130981| 0.696422 0.716661| 128.403725 129.530659|
|
||
| 37| 162.682987 163.593207| -0.598476 -0.625878| 0.946580 0.943033| 162.116481 163.002983|
|
||
| 38| 162.682987 163.593207| -0.598476 -0.625878| 0.946580 0.943033| 162.116481 163.002983|
|
||
| 39| 163.803731 164.709766| -0.352209 -0.429390| 0.815878 0.892529| 163.516372 164.326523|
|
||
| 40| 164.327564 165.218257| -0.766259 -0.804640| 0.958292 0.956004| 163.593264 164.449018|
|
||
| 41| 164.327564 165.218257| -0.766259 -0.804640| 0.958292 0.956004| 163.593264 164.449018|
|
||
| 42| 164.761760 165.645476| -0.793376 -0.833850| 0.959491 0.957204| 164.000523 164.847312|
|
||
| 43| 164.761760 165.645476| -0.793376 -0.833850| 0.959491 0.957204| 164.000523 164.847312|
|
||
| 44| 164.816620 165.699712| -0.794668 -0.835172| 0.959328 0.957032| 164.054273 164.900427|
|
||
| 45| 164.816620 165.699712| -0.794668 -0.835172| 0.959328 0.957032| 164.054273 164.900427|
|
||
| 46| 165.195676 166.076941| -0.803876 -0.843255| 0.956198 0.953765| 164.427012 165.272674|
|
||
| 47| 165.195676 166.076941| -0.803876 -0.843255| 0.956198 0.953765| 164.427012 165.272674|
|
||
| 48| 167.578945 168.455909| -0.899011 -0.916595| 0.846440 0.925722| 166.817986 167.607397|
|
||
| 49| 167.578945 168.455909| -0.899011 -0.916595| 0.846440 0.925722| 166.817986 167.607397|
|
||
| 50| 175.122639 176.059431| -0.321850 -2.191922| 0.312237 0.230469| 175.022145 175.554261|
|
||
| 51| 218.399821 219.657314| -1.796702 -1.922679| 0.726929 0.769269| 217.093747 218.178257|
|
||
| 52| 218.399821 219.657314| -1.796702 -1.922679| 0.726929 0.769269| 217.093747 218.178257|
|
||
| 53| 220.415785 221.657421| -2.240903 -2.396113| 0.794438 0.689031| 218.635528 220.006424|
|
||
| 54| 220.415785 221.657421| -2.240903 -2.396113| 0.794438 0.689031| 218.635528 220.006424|
|
||
| 55| 221.735339 222.966875| -2.235897 -2.357190| 0.809395 0.810209| 219.925616 221.057059|
|
||
| 56| 221.735339 222.966875| -2.235897 -2.357190| 0.809395 0.810209| 219.925616 221.057059|
|
||
| 57| 222.332688 223.566874| -2.549453 -2.865208| 0.511203 0.420107| 221.029399 222.363179|
|
||
| 58| 226.770859 227.967773| -2.006932 -2.640170| 0.229080 0.245067| 226.311112 227.320755|
|
||
| 59| 226.770859 227.967773| -2.006932 -2.640170| 0.229080 0.245067| 226.311112 227.320755|
|
||
| 60| 242.460418 243.571469| -1.814773 -2.006498| 0.267646 0.185989| 241.974701 243.198282|
|
||
| 61| 261.516541 263.245538| -2.093545 -2.603183| 0.312028 0.578731| 260.863297 261.738995|
|
||
| 62| 263.264354 264.675050| -2.653783 -1.892429| 0.776337 0.663823| 261.204124 263.418812|
|
||
| 63| 263.459473 264.675050| -1.756167 -1.892429| 0.808711 0.663823| 262.039241 263.418812|
|
||
| 64| 263.459473 264.865262| -1.756167 -2.819068| 0.808711 0.581103| 262.039241 263.227094|
|
||
| 65| 265.008410 266.206212| -1.730870 -1.806231| 0.884766 0.869401| 263.476995 264.635874|
|
||
| 66| 265.008410 266.206212| -1.730870 -1.806231| 0.884766 0.869401| 263.476995 264.635874|
|
||
| 67| 267.409388 268.618559| -1.811523 -1.951638| 0.819392 0.704353| 265.925040 267.243917|
|
||
| 68| 270.758135 272.003794| -1.186075 -1.055084| 0.194657 0.131553| 270.527257 271.864994|
|
||
| 69| 609.346183 609.688429| -0.849472 -0.852384| 0.972931 0.972732| 608.519705 608.859288|
|
||
| 70| 628.432554 628.784371| 2.230597 2.106216| 0.059143 0.062358| 628.564478 628.915710|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.531393 eV
|
||
UG0W0 HOMO-LUMO gap : -0.531393 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.017321 au
|
||
RPA@UG0W0 correlation energy: -0.029188 au
|
||
GM@UG0W0 total energy : -1.043895 au
|
||
GM@UG0W0 correlation energy: -0.055762 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.011315 | -0.307903 |
|
||
| 2 | 0.024963 | 0.679290 |
|
||
| 3 | 0.287632 | 7.826877 |
|
||
| 4 | 0.331164 | 9.011427 |
|
||
| 5 | 0.426163 | 11.596481 |
|
||
| 6 | 0.443063 | 12.056360 |
|
||
| 7 | 0.540107 | 14.697065 |
|
||
| 8 | 0.540107 | 14.697065 |
|
||
| 9 | 0.601580 | 16.369827 |
|
||
| 10 | 0.601580 | 16.369827 |
|
||
| 11 | 0.604262 | 16.442816 |
|
||
| 12 | 0.617291 | 16.797340 |
|
||
| 13 | 0.642281 | 17.477355 |
|
||
| 14 | 0.722621 | 19.663525 |
|
||
| 15 | 0.794962 | 21.632027 |
|
||
| 16 | 0.794962 | 21.632027 |
|
||
| 17 | 0.865671 | 23.556118 |
|
||
| 18 | 0.865671 | 23.556118 |
|
||
| 19 | 1.001123 | 27.241951 |
|
||
| 20 | 1.102518 | 30.001039 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -0.307903 eV f = 0.0000 <S**2> = 0.0093
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.360259
|
||
1A -> 4B = -0.230442
|
||
2A -> 1B = -0.858082
|
||
2A -> 3B = -0.266258
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.679290 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.671377
|
||
1A -> 3B = -0.239855
|
||
2A -> 2B = 0.607987
|
||
2A -> 4B = -0.333435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.826877 eV f = 0.0000 <S**2> = 0.1577
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.664020
|
||
1A -> 3B = 0.122677
|
||
1A -> 7B = -0.130469
|
||
2A -> 2B = 0.719238
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.011427 eV f = 0.0000 <S**2> = 0.2042
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.779382
|
||
1A -> 4B = -0.299567
|
||
2A -> 1B = 0.481753
|
||
2A -> 3B = -0.178016
|
||
2A -> 7B = -0.183598
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.596481 eV f = 0.0000 <S**2> = 0.9408
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.386367
|
||
1A -> 4B = -0.266030
|
||
2A -> 1B = 0.175639
|
||
2A -> 3B = -0.849517
|
||
2A -> 7B = 0.117322
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.056360 eV f = 0.0000 <S**2> = 0.9732
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.300269
|
||
1A -> 3B = 0.470424
|
||
2A -> 2B = 0.292613
|
||
2A -> 4B = 0.762778
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.697065 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.249621
|
||
1A -> 9B = 0.169449
|
||
2A -> 5B = 0.866214
|
||
2A -> 6B = 0.393486
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.697065 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.169449
|
||
1A -> 9B = -0.249621
|
||
2A -> 5B = 0.393486
|
||
2A -> 6B = -0.866214
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.369827 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.665931
|
||
1A -> 6B = -0.423011
|
||
2A -> 8B = 0.563000
|
||
2A -> 9B = -0.235338
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.369827 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.423011
|
||
1A -> 6B = 0.665931
|
||
2A -> 8B = 0.235338
|
||
2A -> 9B = 0.563000
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.442816 eV f = 0.0000 <S**2> = 0.9433
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.131314
|
||
1A -> 3B = 0.816191
|
||
1A -> 7B = -0.183041
|
||
2A -> 2B = -0.119123
|
||
2A -> 4B = -0.514880
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.797340 eV f = 0.0000 <S**2> = 0.9991
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.325952
|
||
1A -> 4B = -0.482764
|
||
1A -> 10B = -0.105524
|
||
2A -> 3B = 0.190484
|
||
2A -> 7B = -0.777249
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.477355 eV f = 0.0000 <S**2> = 0.8614
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.726260
|
||
1A -> 10B = -0.159859
|
||
2A -> 3B = -0.360689
|
||
2A -> 7B = -0.554302
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 19.663525 eV f = 0.0000 <S**2> = 0.9426
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.168753
|
||
1A -> 7B = 0.919360
|
||
2A -> 2B = 0.112949
|
||
2A -> 4B = -0.116035
|
||
2A -> 10B = 0.304718
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.632027 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.479161
|
||
1A -> 6B = -0.381328
|
||
2A -> 8B = -0.691987
|
||
2A -> 9B = 0.380021
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 21.632027 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.381328
|
||
1A -> 6B = -0.479161
|
||
2A -> 8B = 0.380021
|
||
2A -> 9B = 0.691987
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.556118 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.476623
|
||
1A -> 9B = -0.822388
|
||
2A -> 5B = 0.195129
|
||
2A -> 6B = 0.233919
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.556118 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.822388
|
||
1A -> 9B = 0.476623
|
||
2A -> 5B = 0.233919
|
||
2A -> 6B = -0.195129
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 27.241951 eV f = 0.0000 <S**2> = 0.9993
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.298266
|
||
1A -> 11B = 0.122606
|
||
2A -> 10B = 0.938290
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 30.001039 eV f = 0.0000 <S**2> = 0.9989
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.116559
|
||
1A -> 10B = -0.943864
|
||
2A -> 7B = 0.163470
|
||
2A -> 11B = -0.240740
|
||
|
||
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 = -0.9881330766
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.503 seconds
|
||
|
||
Total CPU time for QuAcK = 18.092 seconds
|
||
|