2725 lines
198 KiB
Plaintext
2725 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.641791 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 1
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Number of spin-down electron 1
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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 3.3070207196
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------------------
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Nuclear repulsion energy = 0.3023869775
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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
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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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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.206 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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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 | -0.9347484704 | -0.5122607013 | 1.000000 |
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| 2 | -0.9669262846 | -0.4694415547 | 0.025693 |
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||
| 3 | -0.9732248447 | -0.4683670952 | 0.026366 |
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||
| 4 | -0.9802223989 | -0.4814272916 | 0.030198 |
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||
| 5 | -0.9886367949 | -0.5018500543 | 0.031234 |
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||
| 6 | -0.9967817743 | -0.5254285173 | 0.028462 |
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||
| 7 | -1.0029348225 | -0.5477350629 | 0.022870 |
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||
| 8 | -1.0066350759 | -0.5657466875 | 0.016566 |
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||
| 9 | -1.0084925030 | -0.5787184085 | 0.011140 |
|
||
| 10 | -1.0093129207 | -0.5873878799 | 0.007138 |
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||
| 11 | -1.0096460601 | -0.5929214690 | 0.004440 |
|
||
| 12 | -1.0097743601 | -0.5963571328 | 0.002713 |
|
||
| 13 | -1.0098221908 | -0.5984552573 | 0.001640 |
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||
| 14 | -1.0098396743 | -0.5997239278 | 0.000986 |
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||
| 15 | -1.0098459896 | -0.6004865033 | 0.000590 |
|
||
| 16 | -1.0098482547 | -0.6009432376 | 0.000353 |
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||
| 17 | -1.0098490636 | -0.6012162052 | 0.000210 |
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||
| 18 | -1.0098493517 | -0.6013791340 | 0.000126 |
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||
| 19 | -1.0098494542 | -0.6014763077 | 0.000075 |
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||
| 20 | -1.0098494907 | -0.6015342369 | 0.000045 |
|
||
| 21 | -1.0098495036 | -0.6015687614 | 0.000027 |
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||
| 22 | -1.0098495082 | -0.6015893337 | 0.000016 |
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||
| 23 | -1.0098495098 | -0.6016015911 | 0.000009 |
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||
| 24 | -1.0098495104 | -0.6016088938 | 0.000006 |
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||
| 25 | -1.0098495106 | -0.6016132445 | 0.000003 |
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||
| 26 | -1.0098495107 | -0.6016158365 | 0.000002 |
|
||
| 27 | -1.0098495107 | -0.6016173806 | 0.000001 |
|
||
| 28 | -1.0098495107 | -0.6016183005 | 0.000001 |
|
||
| 29 | -1.0098495107 | -0.6016188485 | 0.000000 |
|
||
| 30 | -1.0098495107 | -0.6016191750 | 0.000000 |
|
||
| 31 | -1.0098495107 | -0.6016193695 | 0.000000 |
|
||
| 32 | -1.0098495107 | -0.6016194853 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.6303355988 au
|
||
One-electron a energy: -0.8151677994 au
|
||
One-electron b energy: -0.8151677994 au
|
||
Kinetic energy: 0.9511414522 au
|
||
Kinetic a energy: 0.4755707261 au
|
||
Kinetic b energy: 0.4755707261 au
|
||
Potential energy: -2.5814770510 au
|
||
Potential a energy: -1.2907385255 au
|
||
Potential b energy: -1.2907385255 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3180991105 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.3180991105 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.9197185959 au
|
||
Hartree aa energy: 0.3008097427 au
|
||
Hartree ab energy: 0.3180991105 au
|
||
Hartree bb energy: 0.3008097427 au
|
||
Exchange energy: -0.6016194853 au
|
||
Exchange a energy: -0.3008097427 au
|
||
Exchange b energy: -0.3008097427 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3122364883 au
|
||
Nuclear repulsion: 0.3023869775 au
|
||
UHF energy: -1.0098495107 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.525927 eV
|
||
UHF LUMO a energy: 1.707407 eV
|
||
UHF HOMOa-LUMOa gap: 15.233334 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.525927 eV
|
||
UHF LUMO b energy: 1.707407 eV
|
||
UHF HOMOb-LUMOb gap : 15.233334 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.047523
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.798087
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.14936534 0.74125930 0.05781152 0.06972077 0.00000000
|
||
2 -0.01235010 0.02653661 0.06967217 -0.35956429 0.00000000
|
||
3 -0.03656912 -0.76765113 -0.66892450 2.85488805 0.00000000
|
||
4 -0.02421387 1.05472810 -0.07374802 -2.27206952 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04425653
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41470440
|
||
7 0.00143613 0.01637996 -0.10415973 -0.01671391 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.16048900
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.50385703
|
||
10 0.00082037 -0.06307445 0.38059679 0.06307578 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.08209375
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.76925688
|
||
13 0.01094041 0.02615039 -0.17414543 -0.03182173 0.00000000
|
||
14 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00012881
|
||
17 0.00050331 0.00832196 0.00729213 -0.02253867 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120698
|
||
19 0.00058392 0.00831227 0.00426766 -0.02299496 0.00000000
|
||
20 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064964
|
||
23 0.00051012 0.07719464 0.06944265 -0.30331782 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00608742
|
||
25 0.00302286 0.07757709 0.09604891 -0.30978847 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.06487761
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.27187617
|
||
28 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02901415
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02852707
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.60793359
|
||
33 0.00018738 0.01149529 -0.06803645 -0.01341165 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.26731199
|
||
35 0.00118917 0.02487401 -0.14863319 -0.02603071 0.00000000
|
||
36 0.98070286 -0.25880991 0.09431712 -0.12086881 0.00000000
|
||
37 -0.00768504 -0.01214220 0.25119249 0.07879961 0.00000000
|
||
38 -0.00794005 0.06098954 -2.53864256 -0.72264557 0.00000000
|
||
39 -0.00017136 -0.43240303 2.14573059 1.16424874 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.05904302
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.55326069
|
||
42 -0.00073235 0.01061619 0.02958933 -0.15037442 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.21261255
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.99227906
|
||
45 0.00173063 -0.05192177 -0.10124118 0.54072702 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.11891532
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.11429219
|
||
48 -0.00633211 -0.01656143 0.06490497 -0.29161903 0.00000000
|
||
49 0.00079415 -0.00042615 0.02246219 0.00407715 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014921
|
||
52 0.00079415 -0.00042615 0.02246219 0.00407715 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00139816
|
||
54 0.00068249 -0.00119341 0.02148472 0.00745809 0.00000000
|
||
55 0.00043741 -0.01008752 0.26353536 0.07386757 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00070397
|
||
58 0.00043741 -0.01008752 0.26353536 0.07386757 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00659653
|
||
60 0.00198797 -0.00142599 0.27820317 0.05006432 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.08610847
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.36084622
|
||
63 -0.00031370 0.00844985 0.01708786 -0.09831724 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.03850888
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.03814435
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.80687667
|
||
68 -0.00031370 0.00844985 0.01708786 -0.09831724 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.35743040
|
||
70 -0.00106298 0.01707090 0.03959953 -0.21465134 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00592405 0.00000000 0.00000000 -0.34074498
|
||
2 0.00000000 -0.12196131 0.00000000 0.00000000 0.07262524
|
||
3 0.00000000 1.02959952 0.00000000 0.00000000 -0.05683608
|
||
4 0.00000000 -0.38685129 0.00000000 0.00000000 -0.90597621
|
||
5 0.41470440 0.00000000 -0.04782148 -0.66847403 0.00000000
|
||
6 0.04425653 0.00000000 0.66847403 -0.04782148 0.00000000
|
||
7 0.00000000 -0.44348998 0.00000000 0.00000000 -0.80150861
|
||
8 -1.50385703 0.00000000 0.17448310 2.43901746 0.00000000
|
||
9 -0.16048900 0.00000000 -2.43901746 0.17448310 0.00000000
|
||
10 0.00000000 1.61155959 0.00000000 0.00000000 2.95630727
|
||
11 0.76925688 0.00000000 -0.09892109 -1.38277153 0.00000000
|
||
12 0.08209375 0.00000000 1.38277153 -0.09892109 0.00000000
|
||
13 0.00000000 -0.84815785 0.00000000 0.00000000 -2.14543223
|
||
14 0.00000000 -0.00603157 0.00000000 0.00000000 -0.00719189
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00120698 0.00000000 -0.00007797 -0.00108985 0.00000000
|
||
17 0.00000000 -0.00603157 0.00000000 0.00000000 -0.00719189
|
||
18 0.00012881 0.00000000 0.00108985 -0.00007797 0.00000000
|
||
19 0.00000000 -0.00934564 0.00000000 0.00000000 -0.00337300
|
||
20 0.00000000 -0.11439893 0.00000000 0.00000000 0.00355543
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00608742 0.00000000 0.00043775 0.00611917 0.00000000
|
||
23 0.00000000 -0.11439893 0.00000000 0.00000000 0.00355543
|
||
24 -0.00064964 0.00000000 -0.00611917 0.00043775 0.00000000
|
||
25 0.00000000 -0.06414842 0.00000000 0.00000000 -0.04491608
|
||
26 0.60793359 0.00000000 -0.06942385 -0.97044352 0.00000000
|
||
27 0.02901415 0.00000000 0.43399553 -0.03104729 0.00000000
|
||
28 0.00000000 -0.28486572 0.00000000 0.00000000 -0.51287056
|
||
29 0.27187617 0.00000000 -0.03104729 -0.43399553 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.26731199 0.00000000 -0.03132305 -0.43785025 0.00000000
|
||
32 0.06487761 0.00000000 0.97044352 -0.06942385 0.00000000
|
||
33 0.00000000 -0.28486572 0.00000000 0.00000000 -0.51287056
|
||
34 0.02852707 0.00000000 0.43785025 -0.03132305 0.00000000
|
||
35 0.00000000 -0.64037549 0.00000000 0.00000000 -1.15942232
|
||
36 0.00000000 -0.07073664 0.00000000 0.00000000 0.52794144
|
||
37 0.00000000 -0.06285191 0.00000000 0.00000000 0.02912826
|
||
38 0.00000000 0.70721196 0.00000000 0.00000000 -0.41739199
|
||
39 0.00000000 -0.30398551 0.00000000 0.00000000 0.96079807
|
||
40 0.55326069 0.00000000 0.03365179 0.47040256 0.00000000
|
||
41 0.05904302 0.00000000 -0.47040256 0.03365179 0.00000000
|
||
42 0.00000000 0.48494638 0.00000000 0.00000000 -0.69908291
|
||
43 -1.99227906 0.00000000 -0.12201526 -1.70559408 0.00000000
|
||
44 -0.21261255 0.00000000 1.70559408 -0.12201526 0.00000000
|
||
45 0.00000000 -1.74912118 0.00000000 0.00000000 2.56943752
|
||
46 1.11429219 0.00000000 0.07519891 1.05117033 0.00000000
|
||
47 0.11891532 0.00000000 -1.05117033 0.07519891 0.00000000
|
||
48 0.00000000 1.03310825 0.00000000 0.00000000 -1.99725698
|
||
49 0.00000000 -0.00475348 0.00000000 0.00000000 0.01113255
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00139816 0.00000000 -0.00009281 -0.00129729 0.00000000
|
||
52 0.00000000 -0.00475348 0.00000000 0.00000000 0.01113255
|
||
53 -0.00014921 0.00000000 0.00129729 -0.00009281 0.00000000
|
||
54 0.00000000 -0.00722148 0.00000000 0.00000000 0.00676062
|
||
55 0.00000000 -0.07982300 0.00000000 0.00000000 0.06079727
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00659653 0.00000000 0.00063976 0.00894295 0.00000000
|
||
58 0.00000000 -0.07982300 0.00000000 0.00000000 0.06079727
|
||
59 0.00070397 0.00000000 -0.00894295 0.00063976 0.00000000
|
||
60 0.00000000 -0.03490047 0.00000000 0.00000000 0.11668150
|
||
61 0.80687667 0.00000000 0.04859244 0.67925095 0.00000000
|
||
62 0.03850888 0.00000000 -0.30377026 0.02173120 0.00000000
|
||
63 0.00000000 0.31017226 0.00000000 0.00000000 -0.44625651
|
||
64 0.36084622 0.00000000 0.02173120 0.30377026 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.35743040 0.00000000 0.02209362 0.30883636 0.00000000
|
||
67 0.08610847 0.00000000 -0.67925095 0.04859244 0.00000000
|
||
68 0.00000000 0.31017226 0.00000000 0.00000000 -0.44625651
|
||
69 0.03814435 0.00000000 -0.30883636 0.02209362 0.00000000
|
||
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53 -0.00166020 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.59228060 -0.48691010 -3.57030018 3.47479723
|
||
55 0.00000000 0.22264417 0.17936939 -3.34573173 3.34503256
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00370850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.22264417 0.17936939 -3.34573173 3.34503256
|
||
59 0.00288630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.65087987 0.82112620 -3.27179130 3.57979381
|
||
61 1.58647206 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.55219216 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 2.11707513 0.35711611 -0.04765345 0.35012419
|
||
64 0.70949187 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.66947785 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 1.23473920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 2.11707513 0.35711611 -0.04765345 0.35012419
|
||
69 0.52104955 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 4.41928455 0.16483991 -0.22249768 0.51576460
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.98070286 0.25880991 0.09431712 -0.12086881 0.00000000
|
||
2 0.00768504 0.01214220 0.25119249 0.07879961 0.00000000
|
||
3 0.00794005 -0.06098954 -2.53864256 -0.72264557 0.00000000
|
||
4 0.00017136 0.43240303 2.14573059 1.16424874 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.17903523
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.52681103
|
||
7 -0.00073235 0.01061619 -0.02958933 0.15037442 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.64470174
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.89703442
|
||
10 0.00173063 -0.05192177 0.10124118 -0.54072702 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.36058509
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.06102137
|
||
13 -0.00633211 -0.01656143 -0.06490497 0.29161903 0.00000000
|
||
14 -0.00079415 0.00042615 0.02246219 0.00407715 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045244
|
||
17 -0.00079415 0.00042615 0.02246219 0.00407715 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00133132
|
||
19 -0.00068249 0.00119341 0.02148472 0.00745809 0.00000000
|
||
20 -0.00043741 0.01008752 0.26353536 0.07386757 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00213464
|
||
23 -0.00043741 0.01008752 0.26353536 0.07386757 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00628117
|
||
25 -0.00198797 0.00142599 0.27820317 0.05006432 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.26110539
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.34359529
|
||
28 -0.00031370 0.00844985 -0.01708786 0.09831724 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.11676988
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.11566452
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.76830242
|
||
33 -0.00031370 0.00844985 -0.01708786 0.09831724 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.34034277
|
||
35 -0.00106298 0.01707090 -0.03959953 0.21465134 0.00000000
|
||
36 -0.14936534 -0.74125930 0.05781152 0.06972077 0.00000000
|
||
37 0.01235010 -0.02653661 0.06967217 -0.35956429 0.00000000
|
||
38 0.03656912 0.76765113 -0.66892450 2.85488805 0.00000000
|
||
39 0.02421387 -1.05472810 -0.07374802 -2.27206952 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.13419839
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.39487868
|
||
42 0.00143613 0.01637996 0.10415973 0.01671391 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.48664832
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.43196233
|
||
45 0.00082037 -0.06307445 -0.38059679 -0.06307578 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.24893162
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73248111
|
||
48 0.01094041 0.02615039 0.17414543 0.03182173 0.00000000
|
||
49 -0.00050331 -0.00832196 0.00729213 -0.02253867 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00039058
|
||
52 -0.00050331 -0.00832196 0.00729213 -0.02253867 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00114928
|
||
54 -0.00058392 -0.00831227 0.00426766 -0.02299496 0.00000000
|
||
55 -0.00051012 -0.07719464 0.06944265 -0.30331782 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00196989
|
||
58 -0.00051012 -0.07719464 0.06944265 -0.30331782 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00579640
|
||
60 -0.00302286 -0.07757709 0.09604891 -0.30978847 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.19672738
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.25887862
|
||
63 0.00018738 0.01149529 0.06803645 0.01341165 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.08797916
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.08650219
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.57887019
|
||
68 0.00018738 0.01149529 0.06803645 0.01341165 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.25453264
|
||
70 0.00118917 0.02487401 0.14863319 0.02603071 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.07073664 0.00000000 0.00000000 -0.52794144
|
||
2 0.00000000 -0.06285191 0.00000000 0.00000000 -0.02912826
|
||
3 0.00000000 0.70721196 0.00000000 0.00000000 0.41739199
|
||
4 0.00000000 -0.30398551 0.00000000 0.00000000 -0.96079807
|
||
5 -0.52681103 0.00000000 0.36509099 0.29852903 0.00000000
|
||
6 0.17903523 0.00000000 -0.29852903 0.36509099 0.00000000
|
||
7 0.00000000 -0.48494638 0.00000000 0.00000000 -0.69908291
|
||
8 1.89703442 0.00000000 -1.32375349 -1.08241193 0.00000000
|
||
9 -0.64470174 0.00000000 1.08241193 -1.32375349 0.00000000
|
||
10 0.00000000 1.74912118 0.00000000 0.00000000 2.56943752
|
||
11 -1.06102137 0.00000000 0.81583913 0.66709853 0.00000000
|
||
12 0.36058509 0.00000000 -0.66709853 0.81583913 0.00000000
|
||
13 0.00000000 -1.03310825 0.00000000 0.00000000 -1.99725698
|
||
14 0.00000000 -0.00475348 0.00000000 0.00000000 -0.01113255
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00133132 0.00000000 0.00100686 0.00082329 0.00000000
|
||
17 0.00000000 -0.00475348 0.00000000 0.00000000 -0.01113255
|
||
18 0.00045244 0.00000000 -0.00082329 0.00100686 0.00000000
|
||
19 0.00000000 -0.00722148 0.00000000 0.00000000 -0.00676062
|
||
20 0.00000000 -0.07982300 0.00000000 0.00000000 -0.06079727
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00628117 0.00000000 -0.00694084 -0.00567541 0.00000000
|
||
23 0.00000000 -0.07982300 0.00000000 0.00000000 -0.06079727
|
||
24 -0.00213464 0.00000000 0.00567541 -0.00694084 0.00000000
|
||
25 0.00000000 -0.03490047 0.00000000 0.00000000 -0.11668150
|
||
26 -0.76830242 0.00000000 0.52718336 0.43106935 0.00000000
|
||
27 0.11676988 0.00000000 -0.19278008 0.23576357 0.00000000
|
||
28 0.00000000 -0.31017226 0.00000000 0.00000000 -0.44625651
|
||
29 -0.34359529 0.00000000 0.23576357 0.19278008 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.34034277 0.00000000 0.23969549 0.19599515 0.00000000
|
||
32 0.26110539 0.00000000 -0.43106935 0.52718336 0.00000000
|
||
33 0.00000000 -0.31017226 0.00000000 0.00000000 -0.44625651
|
||
34 0.11566452 0.00000000 -0.19599515 0.23969549 0.00000000
|
||
35 0.00000000 -0.69867997 0.00000000 0.00000000 -1.01135172
|
||
36 0.00000000 0.00592405 0.00000000 0.00000000 0.34074498
|
||
37 0.00000000 -0.12196131 0.00000000 0.00000000 -0.07262524
|
||
38 0.00000000 1.02959952 0.00000000 0.00000000 0.05683608
|
||
39 0.00000000 -0.38685129 0.00000000 0.00000000 0.90597621
|
||
40 -0.39487868 0.00000000 -0.51881912 -0.42423005 0.00000000
|
||
41 0.13419839 0.00000000 0.42423005 -0.51881912 0.00000000
|
||
42 0.00000000 0.44348998 0.00000000 0.00000000 -0.80150861
|
||
43 1.43196233 0.00000000 1.89298140 1.54786044 0.00000000
|
||
44 -0.48664832 0.00000000 -1.54786044 1.89298140 0.00000000
|
||
45 0.00000000 -1.61155959 0.00000000 0.00000000 2.95630727
|
||
46 -0.73248111 0.00000000 -1.07320297 -0.87754080 0.00000000
|
||
47 0.24893162 0.00000000 0.87754080 -1.07320297 0.00000000
|
||
48 0.00000000 0.84815785 0.00000000 0.00000000 -2.14543223
|
||
49 0.00000000 -0.00603157 0.00000000 0.00000000 0.00719189
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00114928 0.00000000 0.00084586 0.00069165 0.00000000
|
||
52 0.00000000 -0.00603157 0.00000000 0.00000000 0.00719189
|
||
53 -0.00039058 0.00000000 -0.00069165 0.00084586 0.00000000
|
||
54 0.00000000 -0.00934564 0.00000000 0.00000000 0.00337300
|
||
55 0.00000000 -0.11439893 0.00000000 0.00000000 -0.00355543
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00579640 0.00000000 -0.00474924 -0.00388338 0.00000000
|
||
58 0.00000000 -0.11439893 0.00000000 0.00000000 -0.00355543
|
||
59 0.00196989 0.00000000 0.00388338 -0.00474924 0.00000000
|
||
60 0.00000000 -0.06414842 0.00000000 0.00000000 0.04491608
|
||
61 -0.57887019 0.00000000 -0.75318507 -0.61586731 0.00000000
|
||
62 0.08797916 0.00000000 0.27542424 -0.33683460 0.00000000
|
||
63 0.00000000 0.28486572 0.00000000 0.00000000 -0.51287056
|
||
64 -0.25887862 0.00000000 -0.33683460 -0.27542424 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.25453264 0.00000000 -0.33982634 -0.27787053 0.00000000
|
||
67 0.19672738 0.00000000 0.61586731 -0.75318507 0.00000000
|
||
68 0.00000000 0.28486572 0.00000000 0.00000000 -0.51287056
|
||
69 0.08650219 0.00000000 0.27787053 -0.33982634 0.00000000
|
||
70 0.00000000 0.64037549 0.00000000 0.00000000 -1.15942232
|
||
11 12 13 14 15
|
||
1 2.73402882 -0.63885290 -0.09540561 0.00000000 0.00000000
|
||
2 1.39720293 -0.52562562 0.02167128 0.00000000 0.00000000
|
||
3 -6.84471820 2.33439565 -0.07930402 0.00000000 0.00000000
|
||
4 0.63477710 -0.38408786 0.02973718 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.05078997 -1.81980575
|
||
6 0.00000000 0.00000000 0.00000000 -1.81980575 -0.05078997
|
||
7 -0.17861706 0.11178974 -1.40188580 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.19224423 6.88811447
|
||
9 0.00000000 0.00000000 0.00000000 6.88811447 0.19224423
|
||
10 0.67064756 -0.44211691 5.33896332 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.03679466 -1.31835334
|
||
12 0.00000000 0.00000000 0.00000000 -1.31835334 -0.03679466
|
||
13 -0.46086378 0.65051466 -1.12789864 0.00000000 0.00000000
|
||
14 0.05675311 -0.00825334 0.01611254 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00136914 -0.04905646
|
||
17 0.05675311 -0.00825334 0.01611254 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.04905646 -0.00136914
|
||
19 0.05261507 -0.02230314 -0.02185153 0.00000000 0.00000000
|
||
20 0.96118433 -0.32547452 -0.06477846 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00955858 0.34248427
|
||
23 0.96118433 -0.32547452 -0.06477846 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.34248427 0.00955858
|
||
25 1.01524474 -0.19822361 0.37319016 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.07528097 -2.69731849
|
||
27 0.00000000 0.00000000 0.00000000 -1.20627750 -0.03366667
|
||
28 -0.11050960 0.06334760 -0.91374098 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.03366667 -1.20627750
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.03315277 -1.18786446
|
||
32 0.00000000 0.00000000 0.00000000 -2.69731849 -0.07528097
|
||
33 -0.11050960 0.06334760 -0.91374098 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.18786446 -0.03315277
|
||
35 -0.25118823 0.17521644 -2.04679709 0.00000000 0.00000000
|
||
36 0.81271914 2.80786210 -0.11565283 0.00000000 0.00000000
|
||
37 0.19340231 1.46094094 -0.00106585 0.00000000 0.00000000
|
||
38 -1.17604017 -7.08398290 -0.01284146 0.00000000 0.00000000
|
||
39 -0.02910738 0.67636039 0.09780825 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.02855806 -1.02323600
|
||
41 0.00000000 0.00000000 0.00000000 -1.02323600 -0.02855806
|
||
42 -0.08938631 0.19907216 1.26014026 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.10703976 3.83523676
|
||
44 0.00000000 0.00000000 0.00000000 3.83523676 0.10703976
|
||
45 0.34989853 -0.76133671 -4.77204089 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.01821720 -0.65272248
|
||
47 0.00000000 0.00000000 0.00000000 -0.65272248 -0.01821720
|
||
48 -0.53804842 0.64120515 0.92358797 0.00000000 0.00000000
|
||
49 0.02076802 0.05673393 0.01641977 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00125947 0.04512689
|
||
52 0.02076802 0.05673393 0.01641977 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.04512689 0.00125947
|
||
54 0.00636576 0.05918696 -0.02238454 0.00000000 0.00000000
|
||
55 0.17917039 1.03163505 -0.07571692 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00865764 -0.31020355
|
||
58 0.17917039 1.03163505 -0.07571692 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.31020355 -0.00865764
|
||
60 0.31546921 1.02401799 0.36325260 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.04257324 -1.52539993
|
||
62 0.00000000 0.00000000 0.00000000 -0.68217959 -0.01903933
|
||
63 -0.05216228 0.12049485 0.82139287 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.01903933 -0.68217959
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.01831700 -0.65629849
|
||
67 0.00000000 0.00000000 0.00000000 -1.52539993 -0.04257324
|
||
68 -0.05216228 0.12049485 0.82139287 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.65629849 -0.01831700
|
||
70 -0.14400634 0.28786269 1.83694952 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.30227775 -1.06739293 -0.72727069 -0.30372224 0.00000000
|
||
6 -1.06739293 -0.30227775 0.30372224 -0.72727069 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -1.15579405 4.08130076 2.78177950 1.16172465 0.00000000
|
||
9 4.08130076 1.15579405 -1.16172465 2.78177950 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.21427030 -0.75662401 -0.67553506 -0.28211644 0.00000000
|
||
12 -0.75662401 -0.21427030 0.28211644 -0.67553506 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.10327092
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00026821
|
||
16 -0.02287932 0.08079068 -0.03081596 -0.01286934 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.10327092
|
||
18 0.08079068 0.02287932 0.01286934 -0.03081596 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.74215749
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00192749
|
||
22 0.16455763 -0.58108033 0.21660297 0.09045757 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.74215749
|
||
24 -0.58108033 -0.16455763 -0.09045757 0.21660297 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.44440121 -1.56925447 -1.06237759 -0.44366933 0.00000000
|
||
27 -0.70179193 -0.19874226 0.19841495 -0.47510970 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00458341
|
||
29 0.19874226 -0.70179193 -0.47510970 -0.19841495 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001190
|
||
31 0.20333444 -0.71800768 -0.48830129 -0.20392402 0.00000000
|
||
32 -1.56925447 -0.44440121 0.44366933 -1.06237759 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00458341
|
||
34 -0.71800768 -0.20333444 0.20392402 -0.48830129 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 -0.68429645 0.00000000 0.00000000 -0.03082330
|
||
36 0.00000000 0.25056939 0.00000000 0.00000000 3.61697277
|
||
37 0.00000000 -0.12769876 0.00000000 0.00000000 -0.46881408
|
||
38 0.00000000 -0.20676991 0.00000000 0.00000000 -3.48495700
|
||
39 0.00000000 -0.09136075 0.00000000 0.00000000 -0.91119986
|
||
40 0.00000000 0.00000000 0.06677834 -0.00627218 0.00000000
|
||
41 0.00000000 0.00000000 -0.00627218 -0.06677834 0.00000000
|
||
42 0.00000000 0.32452795 0.00000000 0.00000000 -0.32436964
|
||
43 0.00000000 0.00000000 -0.26981315 0.02534230 0.00000000
|
||
44 0.00000000 0.00000000 0.02534230 0.26981315 0.00000000
|
||
45 0.00000000 -1.47324586 0.00000000 0.00000000 0.61981698
|
||
46 0.00000000 0.00000000 0.15410564 -0.01447443 0.00000000
|
||
47 0.00000000 0.00000000 -0.01447443 -0.15410564 0.00000000
|
||
48 0.00000000 0.17885202 0.00000000 0.00000000 0.74933751
|
||
49 -0.89784623 -0.39394001 0.00000000 0.00000000 -0.56582551
|
||
50 -0.03783751 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.92983421 -0.08733501 0.00000000
|
||
52 0.89784623 -0.39394001 0.00000000 0.00000000 -0.56582551
|
||
53 0.00000000 0.00000000 -0.08733501 -0.92983421 0.00000000
|
||
54 0.00000000 0.88953210 0.00000000 0.00000000 0.79401116
|
||
55 0.44503741 0.28270410 0.00000000 0.00000000 0.76930866
|
||
56 0.01875500 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.56831985 0.05337964 0.00000000
|
||
58 -0.44503741 0.28270410 0.00000000 0.00000000 0.76930866
|
||
59 0.00000000 0.00000000 0.05337964 0.56831985 0.00000000
|
||
60 0.00000000 -0.33689001 0.00000000 0.00000000 -0.64778552
|
||
61 0.00000000 0.00000000 0.01827118 -0.00171613 0.00000000
|
||
62 0.00000000 0.00000000 -0.00076748 -0.00817112 0.00000000
|
||
63 -0.01560966 0.30992765 0.00000000 0.00000000 -0.32656316
|
||
64 0.00000000 0.00000000 0.00817112 -0.00076748 0.00000000
|
||
65 -0.00065783 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.18608629 -0.01747822 0.00000000
|
||
67 0.00000000 0.00000000 -0.00171613 -0.01827118 0.00000000
|
||
68 0.01560966 0.30992765 0.00000000 0.00000000 -0.32656316
|
||
69 0.00000000 0.00000000 -0.01747822 -0.18608629 0.00000000
|
||
70 0.00000000 0.68691220 0.00000000 0.00000000 0.00064198
|
||
61 62 63 64 65
|
||
1 -11.11819235 0.00000000 0.00000000 2.89257670 0.00000000
|
||
2 2.47436736 0.00000000 0.00000000 -0.63141288 0.00000000
|
||
3 7.31704286 0.00000000 0.00000000 -1.97337857 0.00000000
|
||
4 2.94300337 0.00000000 0.00000000 -0.54774870 0.00000000
|
||
5 0.00000000 0.07564449 1.28310654 0.00000000 -0.48544462
|
||
6 0.00000000 -1.28310654 0.07564449 0.00000000 0.35287430
|
||
7 -0.32399698 0.00000000 0.00000000 1.18078268 0.00000000
|
||
8 0.00000000 -0.49938332 -8.47070320 0.00000000 2.92909738
|
||
9 0.00000000 8.47070320 -0.49938332 0.00000000 -2.12918864
|
||
10 2.10333788 0.00000000 0.00000000 -6.83499904 0.00000000
|
||
11 0.00000000 0.03679091 0.62405945 0.00000000 -0.26058460
|
||
12 0.00000000 -0.62405945 0.03679091 0.00000000 0.18942142
|
||
13 -0.21988948 0.00000000 0.00000000 0.65871616 0.00000000
|
||
14 0.45655658 0.00000000 0.00000000 -0.08312507 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00011901 -0.00201876 0.00000000 -0.00218644
|
||
17 0.45655658 0.00000000 0.00000000 -0.08312507 0.00000000
|
||
18 0.00000000 0.00201876 -0.00011901 0.00000000 0.00158934
|
||
19 0.46256287 0.00000000 0.00000000 -0.16227409 0.00000000
|
||
20 -0.72750563 0.00000000 0.00000000 0.18902345 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00024200 0.00410492 0.00000000 0.00380118
|
||
23 -0.72750563 0.00000000 0.00000000 0.18902345 0.00000000
|
||
24 0.00000000 -0.00410492 0.00024200 0.00000000 -0.00276311
|
||
25 -0.74442696 0.00000000 0.00000000 0.17200976 0.00000000
|
||
26 0.00000000 0.27959019 4.74250031 0.00000000 -1.62611695
|
||
27 0.00000000 -2.12091061 0.12503654 0.00000000 0.52862428
|
||
28 -0.54202477 0.00000000 0.00000000 1.67169518 0.00000000
|
||
29 0.00000000 0.12503654 2.12091061 0.00000000 -0.72722161
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.12587334 2.13510478 0.00000000 -0.68620766
|
||
32 0.00000000 -4.74250031 0.27959019 0.00000000 1.18203982
|
||
33 -0.54202477 0.00000000 0.00000000 1.67169518 0.00000000
|
||
34 0.00000000 -2.13510478 0.12587334 0.00000000 0.49881085
|
||
35 -1.15352174 0.00000000 0.00000000 3.65833266 0.00000000
|
||
36 -8.93794731 0.00000000 0.00000000 -6.26225408 0.00000000
|
||
37 1.98177094 0.00000000 0.00000000 1.36301604 0.00000000
|
||
38 5.92109476 0.00000000 0.00000000 4.17955100 0.00000000
|
||
39 2.42828850 0.00000000 0.00000000 1.45359328 0.00000000
|
||
40 0.00000000 0.02382106 0.40406060 0.00000000 1.08542138
|
||
41 0.00000000 -0.40406060 0.02382106 0.00000000 -0.78900309
|
||
42 0.11879752 0.00000000 0.00000000 1.11876149 0.00000000
|
||
43 0.00000000 -0.17367373 -2.94591063 0.00000000 -7.02714456
|
||
44 0.00000000 2.94591063 -0.17367373 0.00000000 5.10809797
|
||
45 -0.65087928 0.00000000 0.00000000 -6.47734543 0.00000000
|
||
46 0.00000000 0.01032934 0.17520957 0.00000000 0.54701145
|
||
47 0.00000000 -0.17520957 0.01032934 0.00000000 -0.39762781
|
||
48 0.00642097 0.00000000 0.00000000 0.63382904 0.00000000
|
||
49 0.40550705 0.00000000 0.00000000 0.22782419 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00020645 0.00350182 0.00000000 -0.00011495
|
||
52 0.40550705 0.00000000 0.00000000 0.22782419 0.00000000
|
||
53 0.00000000 -0.00350182 0.00020645 0.00000000 0.00008355
|
||
54 0.26560539 0.00000000 0.00000000 0.30776437 0.00000000
|
||
55 -0.62650869 0.00000000 0.00000000 -0.40904321 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00037545 -0.00636859 0.00000000 -0.00000671
|
||
58 -0.62650869 0.00000000 0.00000000 -0.40904321 0.00000000
|
||
59 0.00000000 0.00636859 -0.00037545 0.00000000 0.00000488
|
||
60 -0.49517794 0.00000000 0.00000000 -0.37633660 0.00000000
|
||
61 0.00000000 0.09803994 1.66298559 0.00000000 3.92730116
|
||
62 0.00000000 -0.74370977 0.04384480 0.00000000 -1.27670199
|
||
63 0.20584440 0.00000000 0.00000000 1.59555671 0.00000000
|
||
64 0.00000000 0.04384480 0.74370977 0.00000000 1.75634247
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.04667712 0.79175258 0.00000000 1.73731716
|
||
67 0.00000000 -1.66298559 0.09803994 0.00000000 -2.85479243
|
||
68 0.20584440 0.00000000 0.00000000 1.59555671 0.00000000
|
||
69 0.00000000 -0.79175258 0.04667712 0.00000000 -1.26287231
|
||
70 0.31411786 0.00000000 0.00000000 3.44508797 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -5.42248072 -4.99972911 -55.35055316 -54.93879634
|
||
2 0.00000000 1.07179510 1.14400694 26.82221080 26.48865325
|
||
3 0.00000000 3.38418451 3.18022383 32.47693190 32.75804130
|
||
4 0.00000000 1.47406097 1.35698645 15.66202418 15.25771778
|
||
5 0.35287430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.48544462 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 1.54426898 0.48801825 0.05635713 0.41092175
|
||
8 -2.12918864 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -2.92909738 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 -8.39103683 -1.12536379 -0.30825112 -1.38491670
|
||
11 0.18942142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.26058460 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.52850166 -0.06238581 -0.01127567 0.18627960
|
||
14 0.00000000 0.19480145 0.14141399 -3.58777957 -3.53064279
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00158934 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.19480145 0.14141399 -3.58777957 -3.53064279
|
||
18 0.00218644 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.59228059 0.48691010 -3.57030018 -3.47479723
|
||
20 0.00000000 -0.22264417 -0.17936939 -3.34573173 -3.34503256
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00276311 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.22264417 -0.17936939 -3.34573173 -3.34503256
|
||
24 -0.00380118 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.65087987 -0.82112620 -3.27179130 -3.57979381
|
||
26 1.18203982 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.72722161 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 2.11707513 0.35711611 0.04765345 0.35012419
|
||
29 0.52862428 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.49881085 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 1.62611695 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 2.11707513 0.35711611 0.04765345 0.35012419
|
||
34 0.68620766 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 4.41928455 0.16483991 0.22249768 0.51576460
|
||
36 0.00000000 3.60024551 7.60198439 -54.07487876 56.19826079
|
||
37 0.00000000 -0.87984825 -1.57577169 26.20653525 -27.09833550
|
||
38 0.00000000 -2.33493865 -4.78299556 31.71577167 -33.49626533
|
||
39 0.00000000 -0.95311107 -2.07776831 15.30779001 -15.61427738
|
||
40 -0.78900309 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -1.08542138 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.24933175 1.64879249 -0.04676476 0.41196273
|
||
43 5.10809797 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 7.02714456 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 2.85021377 -8.42674284 0.27595636 -1.39103538
|
||
46 -0.39762781 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.54701145 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.32966503 0.49282418 0.01559950 0.18590604
|
||
49 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00008355 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.09481816 -0.26631637 -3.50561759 3.61206212
|
||
53 0.00011495 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.27741390 -0.75494410 -3.48941203 3.55582314
|
||
55 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000488 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.14495476 0.31773797 -3.26775071 3.42082791
|
||
59 0.00000671 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.58129056 0.95055495 -3.18842185 3.65385045
|
||
61 -2.85479243 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.75634247 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889
|
||
64 -1.27670199 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.26287231 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.92730116 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.64718786 2.14983317 -0.03950346 0.35101889
|
||
69 -1.73731716 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.90798944 4.28077899 -0.21043047 0.52041358
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49706865
|
||
2 0.06274605
|
||
3 0.24594724
|
||
4 0.34776458
|
||
5 0.43530100
|
||
6 0.43530100
|
||
7 0.55123491
|
||
8 0.62608657
|
||
9 0.62608657
|
||
10 0.89345709
|
||
11 1.15452759
|
||
12 1.24339034
|
||
13 1.62830212
|
||
14 1.80593900
|
||
15 1.80593900
|
||
16 1.89327106
|
||
17 1.89327106
|
||
18 1.92742338
|
||
19 1.92742338
|
||
20 2.02025505
|
||
21 2.02025505
|
||
22 2.14448126
|
||
23 2.16106247
|
||
24 2.16106247
|
||
25 2.33343152
|
||
26 2.51580756
|
||
27 2.51580756
|
||
28 3.04005725
|
||
29 3.10929722
|
||
30 3.31122020
|
||
31 4.39349940
|
||
32 4.39349940
|
||
33 4.53414224
|
||
34 4.53414224
|
||
35 4.58391385
|
||
36 4.73616911
|
||
37 5.87326589
|
||
38 5.87326589
|
||
39 5.93845114
|
||
40 6.00544260
|
||
41 6.00544260
|
||
42 6.05322609
|
||
43 6.05322609
|
||
44 6.08398414
|
||
45 6.08398414
|
||
46 6.13402929
|
||
47 6.13402929
|
||
48 6.39181806
|
||
49 6.39181806
|
||
50 7.02678769
|
||
51 8.07227013
|
||
52 8.07227013
|
||
53 8.09580170
|
||
54 8.09580170
|
||
55 8.19006109
|
||
56 8.19006109
|
||
57 8.39958222
|
||
58 8.46719499
|
||
59 8.46719499
|
||
60 9.18246785
|
||
61 9.63752974
|
||
62 9.70480486
|
||
63 9.70480486
|
||
64 9.74008775
|
||
65 9.75755744
|
||
66 9.75755744
|
||
67 9.97266102
|
||
68 9.99942271
|
||
69 22.71908988
|
||
70 23.18799370
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49706865
|
||
2 0.06274605
|
||
3 0.24594724
|
||
4 0.34776458
|
||
5 0.43530100
|
||
6 0.43530100
|
||
7 0.55123491
|
||
8 0.62608657
|
||
9 0.62608657
|
||
10 0.89345709
|
||
11 1.15452759
|
||
12 1.24339034
|
||
13 1.62830212
|
||
14 1.80593900
|
||
15 1.80593900
|
||
16 1.89327106
|
||
17 1.89327106
|
||
18 1.92742338
|
||
19 1.92742338
|
||
20 2.02025505
|
||
21 2.02025505
|
||
22 2.14448126
|
||
23 2.16106247
|
||
24 2.16106247
|
||
25 2.33343152
|
||
26 2.51580756
|
||
27 2.51580756
|
||
28 3.04005725
|
||
29 3.10929722
|
||
30 3.31122020
|
||
31 4.39349940
|
||
32 4.39349940
|
||
33 4.53414224
|
||
34 4.53414224
|
||
35 4.58391385
|
||
36 4.73616911
|
||
37 5.87326589
|
||
38 5.87326589
|
||
39 5.93845114
|
||
40 6.00544260
|
||
41 6.00544260
|
||
42 6.05322609
|
||
43 6.05322609
|
||
44 6.08398414
|
||
45 6.08398414
|
||
46 6.13402929
|
||
47 6.13402929
|
||
48 6.39181806
|
||
49 6.39181806
|
||
50 7.02678769
|
||
51 8.07227013
|
||
52 8.07227013
|
||
53 8.09580170
|
||
54 8.09580170
|
||
55 8.19006109
|
||
56 8.19006109
|
||
57 8.39958222
|
||
58 8.46719499
|
||
59 8.46719499
|
||
60 9.18246785
|
||
61 9.63752974
|
||
62 9.70480486
|
||
63 9.70480486
|
||
64 9.74008775
|
||
65 9.75755744
|
||
66 9.75755744
|
||
67 9.97266102
|
||
68 9.99942271
|
||
69 22.71908988
|
||
70 23.18799370
|
||
|
||
Total CPU time for UHF = 2.808 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.950 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 | 0.567013 | 15.429204 |
|
||
| 2 | 0.597982 | 16.271914 |
|
||
| 3 | 0.765147 | 20.820710 |
|
||
| 4 | 0.794389 | 21.616427 |
|
||
| 5 | 0.850217 | 23.135592 |
|
||
| 6 | 0.881707 | 23.992466 |
|
||
| 7 | 0.949824 | 25.846017 |
|
||
| 8 | 0.949824 | 25.846017 |
|
||
| 9 | 1.002576 | 27.281494 |
|
||
| 10 | 1.002576 | 27.281494 |
|
||
| 11 | 1.071698 | 29.162375 |
|
||
| 12 | 1.109468 | 30.190159 |
|
||
| 13 | 1.139270 | 31.001128 |
|
||
| 14 | 1.139270 | 31.001128 |
|
||
| 15 | 1.156758 | 31.476980 |
|
||
| 16 | 1.156758 | 31.476980 |
|
||
| 17 | 1.407510 | 38.300286 |
|
||
| 18 | 1.423575 | 38.737450 |
|
||
| 19 | 1.696284 | 46.158248 |
|
||
| 20 | 1.727247 | 47.000794 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.525927 -13.525927| 0.143077 0.143077| 0.950349 0.950349| -13.389954 -13.389954|
|
||
| 2| 1.707407 1.707407| -0.910607 -0.910607| 0.973616 0.973616| 0.820825 0.820825|
|
||
| 3| 6.692565 6.692565| -0.229169 -0.229169| 0.990877 0.990877| 6.465487 6.465487|
|
||
| 4| 9.463156 9.463156| -1.043806 -1.043806| 0.963823 0.963823| 8.457112 8.457112|
|
||
| 5| 11.845144 11.845144| -0.547066 -0.547066| 0.981265 0.981265| 11.308327 11.308327|
|
||
| 6| 11.845144 11.845144| -0.547066 -0.547066| 0.981265 0.981265| 11.308327 11.308327|
|
||
| 7| 14.999866 14.999866| -1.013076 -1.013076| 0.893107 0.893107| 14.095081 14.095081|
|
||
| 8| 17.036683 17.036683| -0.750360 -0.750360| 0.964481 0.964481| 16.312975 16.312975|
|
||
| 9| 17.036683 17.036683| -0.750360 -0.750360| 0.964481 0.964481| 16.312975 16.312975|
|
||
| 10| 24.312206 24.312206| -0.902931 -0.902931| 0.782211 0.782211| 23.605923 23.605923|
|
||
| 11| 31.416296 31.416296| -0.693751 -0.693751| 0.572665 0.572665| 31.019009 31.019009|
|
||
| 12| 33.834374 33.834374| 0.372981 0.372981| 0.206529 0.206529| 33.911406 33.911406|
|
||
| 13| 44.308357 44.308357| -1.323917 -1.323917| 0.520752 0.520752| 43.618925 43.618925|
|
||
| 14| 49.142103 49.142103| -1.174687 -1.174687| 0.788363 0.788363| 48.216023 48.216023|
|
||
| 15| 49.142103 49.142103| -1.174687 -1.174687| 0.788363 0.788363| 48.216023 48.216023|
|
||
| 16| 51.518530 51.518530| -0.679748 -0.679748| 0.438571 0.438571| 51.220412 51.220412|
|
||
| 17| 51.518530 51.518530| -0.679748 -0.679748| 0.438571 0.438571| 51.220412 51.220412|
|
||
| 18| 52.447862 52.447862| -1.058106 -1.058106| 0.797393 0.797393| 51.604136 51.604136|
|
||
| 19| 52.447862 52.447862| -1.058106 -1.058106| 0.797393 0.797393| 51.604136 51.604136|
|
||
| 20| 54.973940 54.973940| -0.659172 -0.659172| 0.927231 0.927231| 54.362735 54.362735|
|
||
| 21| 54.973940 54.973940| -0.659172 -0.659172| 0.927231 0.927231| 54.362735 54.362735|
|
||
| 22| 58.354307 58.354307| -2.188014 -2.188014| 0.631486 0.631486| 56.972608 56.972608|
|
||
| 23| 58.805505 58.805505| -0.983133 -0.983133| 0.926232 0.926232| 57.894896 57.894896|
|
||
| 24| 58.805505 58.805505| -0.983133 -0.983133| 0.926232 0.926232| 57.894896 57.894896|
|
||
| 25| 63.495906 63.495906| -0.885482 -0.885482| 0.537271 0.537271| 63.020163 63.020163|
|
||
| 26| 68.458611 68.458611| 0.892384 0.892384| 0.088072 0.088072| 68.537204 68.537204|
|
||
| 27| 68.458611 68.458611| 0.892384 0.892384| 0.088072 0.088072| 68.537204 68.537204|
|
||
| 28| 82.724171 82.724171| 1.151671 1.151671| 0.077998 0.077998| 82.814000 82.814000|
|
||
| 29| 84.608287 84.608287| 1.930402 1.930402| 0.257164 0.257164| 85.104717 85.104717|
|
||
| 30| 90.102891 90.102891| -0.645169 -0.645169| 0.211390 0.211390| 89.966509 89.966509|
|
||
| 31| 119.553208 119.553208| -0.932937 -0.932937| 0.865127 0.865127| 118.746099 118.746099|
|
||
| 32| 119.553208 119.553208| -0.932937 -0.932937| 0.865127 0.865127| 118.746099 118.746099|
|
||
| 33| 123.380295 123.380295| -1.046430 -1.046430| 0.822728 0.822728| 122.519367 122.519367|
|
||
| 34| 123.380295 123.380295| -1.046430 -1.046430| 0.822728 0.822728| 122.519367 122.519367|
|
||
| 35| 124.734649 124.734649| -0.566586 -0.566586| 0.809668 0.809668| 124.275903 124.275903|
|
||
| 36| 128.877726 128.877726| -0.987066 -0.987066| 0.707510 0.707510| 128.179367 128.179367|
|
||
| 37| 159.819705 159.819705| -0.459588 -0.459588| 0.859402 0.859402| 159.424735 159.424735|
|
||
| 38| 159.819705 159.819705| -0.459588 -0.459588| 0.859402 0.859402| 159.424735 159.424735|
|
||
| 39| 161.593486 161.593486| -0.638581 -0.638581| 0.387084 0.387084| 161.346302 161.346302|
|
||
| 40| 163.416417 163.416417| -1.113913 -1.113913| 0.282456 0.282456| 163.101786 163.101786|
|
||
| 41| 163.416417 163.416417| -1.113913 -1.113913| 0.282456 0.282456| 163.101786 163.101786|
|
||
| 42| 164.716672 164.716672| -1.154079 -1.154079| 0.941310 0.941310| 163.630326 163.630326|
|
||
| 43| 164.716672 164.716672| -1.154079 -1.154079| 0.941310 0.941310| 163.630326 163.630326|
|
||
| 44| 165.553641 165.553641| -1.193840 -1.193840| 0.939014 0.939014| 164.432609 164.432609|
|
||
| 45| 165.553641 165.553641| -1.193840 -1.193840| 0.939014 0.939014| 164.432609 164.432609|
|
||
| 46| 166.915439 166.915439| -1.258113 -1.258113| 0.919387 0.919387| 165.758746 165.758746|
|
||
| 47| 166.915439 166.915439| -1.258113 -1.258113| 0.919387 0.919387| 165.758746 165.758746|
|
||
| 48| 173.930229 173.930229| -3.052840 -3.052840| 0.530931 0.530931| 172.309381 172.309381|
|
||
| 49| 173.930229 173.930229| -3.052840 -3.052840| 0.530931 0.530931| 172.309381 172.309381|
|
||
| 50| 191.208632 191.208632| 0.576644 0.576644| 0.114684 0.114684| 191.274764 191.274764|
|
||
| 51| 219.657659 219.657659| 0.728037 0.728037| 0.062060 0.062060| 219.702840 219.702840|
|
||
| 52| 219.657659 219.657659| 0.728037 0.728037| 0.062060 0.062060| 219.702840 219.702840|
|
||
| 53| 220.297985 220.297985| -2.613916 -2.613916| 0.824656 0.824656| 218.142404 218.142404|
|
||
| 54| 220.297985 220.297985| -2.613916 -2.613916| 0.824656 0.824656| 218.142404 218.142404|
|
||
| 55| 222.862914 222.862914| -2.877119 -2.877119| 0.661149 0.661149| 220.960709 220.960709|
|
||
| 56| 222.862914 222.862914| -2.877119 -2.877119| 0.661149 0.661149| 220.960709 220.960709|
|
||
| 57| 228.564274 228.564274| -1.517987 -1.517987| 0.656521 0.656521| 227.567684 227.567684|
|
||
| 58| 230.404111 230.404111| -0.947911 -0.947911| 0.055467 0.055467| 230.351534 230.351534|
|
||
| 59| 230.404111 230.404111| -0.947911 -0.947911| 0.055467 0.055467| 230.351534 230.351534|
|
||
| 60| 249.867677 249.867677| -0.236299 -0.236299| 0.106824 0.106824| 249.842435 249.842435|
|
||
| 61| 262.250542 262.250542| -3.323447 -3.323447| 0.740136 0.740136| 259.790739 259.790739|
|
||
| 62| 264.081191 264.081191| -2.077013 -2.077013| 0.586963 0.586963| 262.862062 262.862062|
|
||
| 63| 264.081191 264.081191| -2.077013 -2.077013| 0.586963 0.586963| 262.862062 262.862062|
|
||
| 64| 265.041288 265.041288| -2.621144 -2.621144| 0.645305 0.645305| 263.349851 263.349851|
|
||
| 65| 265.516662 265.516662| -2.188864 -2.188864| 0.839901 0.839901| 263.678232 263.678232|
|
||
| 66| 265.516662 265.516662| -2.188864 -2.188864| 0.839901 0.839901| 263.678232 263.678232|
|
||
| 67| 271.369929 271.369929| -2.923418 -2.923418| 0.443454 0.443454| 270.073526 270.073526|
|
||
| 68| 272.098151 272.098151| -2.974204 -2.974204| 0.640022 0.640022| 270.194596 270.194596|
|
||
| 69| 618.217925 618.217925| -1.093598 -1.093598| 0.965058 0.965058| 617.162539 617.162539|
|
||
| 70| 630.977448 630.977448| -2.634808 -2.634808| 0.721425 0.721425| 629.076632 629.076632|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.389954 eV
|
||
UG0W0 LUMO energy: 0.820825 eV
|
||
UG0W0 HOMO-LUMO gap : 14.210779 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.043286 au
|
||
RPA@UG0W0 correlation energy: -0.033436 au
|
||
GM@UG0W0 total energy : -1.072675 au
|
||
GM@UG0W0 correlation energy: -0.062825 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.243517 | 6.626447 |
|
||
| 2 | 0.291344 | 7.927887 |
|
||
| 3 | 0.460227 | 12.523424 |
|
||
| 4 | 0.489158 | 13.310661 |
|
||
| 5 | 0.555748 | 15.122687 |
|
||
| 6 | 0.555748 | 15.122687 |
|
||
| 7 | 0.565234 | 15.380798 |
|
||
| 8 | 0.581499 | 15.823405 |
|
||
| 9 | 0.614609 | 16.724365 |
|
||
| 10 | 0.614609 | 16.724365 |
|
||
| 11 | 0.677876 | 18.445954 |
|
||
| 12 | 0.719687 | 19.583689 |
|
||
| 13 | 0.796521 | 21.674452 |
|
||
| 14 | 0.796521 | 21.674452 |
|
||
| 15 | 0.815919 | 22.202294 |
|
||
| 16 | 0.815919 | 22.202294 |
|
||
| 17 | 1.058278 | 28.797224 |
|
||
| 18 | 1.076440 | 29.291414 |
|
||
| 19 | 1.276447 | 34.733899 |
|
||
| 20 | 1.290827 | 35.125180 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
2 0.000000 0.000000 1.294255 1.675097 0.325353
|
||
3 0.000000 0.000000 0.382737 0.146487 0.044945
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
6 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
8 -0.000000 -0.000000 -0.198184 0.039277 0.015226
|
||
9 -0.298547 1.299817 -0.000000 1.778654 0.728785
|
||
10 1.299817 0.298547 -0.000000 1.778654 0.728785
|
||
11 -0.000000 0.000000 -0.702422 0.493396 0.222974
|
||
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.155068 0.140425 0.000000 0.043765 0.023240
|
||
14 -0.140425 -0.155068 0.000000 0.043765 0.023240
|
||
15 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
16 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
17 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
18 0.000000 0.000000 -0.185620 0.034455 0.024726
|
||
19 0.000000 -0.000000 0.061458 0.003777 0.003214
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 6.626447 eV f = 0.0000 <S**2> = 0.4508
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.690383
|
||
1A -> 4A = 0.146744
|
||
1B -> 2B = 0.690383
|
||
1B -> 4B = -0.146744
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 7.927887 eV f = 0.3254 <S**2> = 0.1081
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.693654
|
||
1B -> 2B = 0.693654
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.523424 eV f = 0.0449 <S**2> = 1.3133
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.109940
|
||
1A -> 3A = 0.689423
|
||
1B -> 2B = -0.109940
|
||
1B -> 3B = 0.689423
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.310661 eV f = 0.0000 <S**2> = 0.9667
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.692792
|
||
1A -> 4A = -0.125345
|
||
1B -> 3B = 0.692792
|
||
1B -> 4B = 0.125345
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.122687 eV f = 0.0000 <S**2> = 1.3746
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.635611
|
||
1A -> 6A = -0.293400
|
||
1B -> 5B = -0.453352
|
||
1B -> 6B = 0.533438
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.122687 eV f = 0.0000 <S**2> = 1.3746
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.293400
|
||
1A -> 6A = 0.635611
|
||
1B -> 5B = -0.533438
|
||
1B -> 6B = -0.453352
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.380798 eV f = 0.0000 <S**2> = 0.9925
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.141239
|
||
1A -> 3A = -0.134933
|
||
1A -> 4A = 0.677895
|
||
1B -> 2B = -0.141239
|
||
1B -> 3B = 0.134933
|
||
1B -> 4B = -0.677895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.823405 eV f = 0.0152 <S**2> = 0.6354
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.692930
|
||
1B -> 4B = 0.692930
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.724365 eV f = 0.7288 <S**2> = 0.6575
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.688604
|
||
1A -> 8A = -0.135472
|
||
1B -> 5B = 0.590041
|
||
1B -> 6B = -0.364498
|
||
1B -> 8B = 0.108344
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.724365 eV f = 0.7288 <S**2> = 0.6575
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.688604
|
||
1A -> 9A = 0.135472
|
||
1B -> 5B = 0.364498
|
||
1B -> 6B = 0.590041
|
||
1B -> 9B = -0.108344
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.445954 eV f = 0.2230 <S**2> = 1.3751
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.693962
|
||
1B -> 7B = -0.693962
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.583689 eV f = 0.0000 <S**2> = 0.5740
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.701026
|
||
1B -> 7B = -0.701026
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.674452 eV f = 0.0232 <S**2> = 1.3413
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.102505
|
||
1A -> 8A = -0.500627
|
||
1A -> 9A = -0.479164
|
||
1B -> 6B = 0.126093
|
||
1B -> 8B = 0.692101
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.674452 eV f = 0.0232 <S**2> = 1.3413
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.102505
|
||
1A -> 8A = 0.479164
|
||
1A -> 9A = -0.500627
|
||
1B -> 5B = 0.126093
|
||
1B -> 9B = 0.692101
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.202294 eV f = 0.0000 <S**2> = 0.6261
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.346928
|
||
1A -> 9A = -0.608267
|
||
1B -> 8B = -0.680425
|
||
1B -> 9B = -0.165438
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.202294 eV f = 0.0000 <S**2> = 0.6261
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.608267
|
||
1A -> 9A = -0.346928
|
||
1B -> 8B = 0.165438
|
||
1B -> 9B = -0.680425
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.797224 eV f = 0.0000 <S**2> = 1.4124
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.698551
|
||
1B -> 10B = 0.698551
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.291414 eV f = 0.0247 <S**2> = 0.5890
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.700152
|
||
1B -> 10B = -0.700152
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.733899 eV f = 0.0032 <S**2> = 1.1800
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.703462
|
||
1B -> 11B = 0.703462
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.125180 eV f = 0.0000 <S**2> = 0.9577
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.692170
|
||
1A -> 12A = -0.133821
|
||
1B -> 11B = 0.692170
|
||
1B -> 12B = -0.133821
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.140488
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0098495107
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.547 seconds
|
||
|
||
Total CPU time for QuAcK = 20.514 seconds
|
||
|