2673 lines
195 KiB
Plaintext
2673 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000094 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.496917 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 2.3621576568
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------------------
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Nuclear repulsion energy = 0.4233417685
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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
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
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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|
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Total CPU time for reading integrals = 1.173 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 | -0.9088361640 | -0.7151038560 | 1.000000 |
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| 2 | -0.9287710741 | -0.6768139049 | 0.018994 |
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| 3 | -0.9310215665 | -0.6637281804 | 0.005325 |
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||
| 4 | -0.9313504492 | -0.6591782266 | 0.002663 |
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||
| 5 | -0.9314111809 | -0.6575580297 | 0.001370 |
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||
| 6 | -0.9314243145 | -0.6569670136 | 0.000698 |
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||
| 7 | -0.9314274042 | -0.6567465676 | 0.000354 |
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||
| 8 | -0.9314281608 | -0.6566627079 | 0.000179 |
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||
| 9 | -0.9314283495 | -0.6566302620 | 0.000091 |
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||
| 10 | -0.9314283971 | -0.6566175278 | 0.000046 |
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||
| 11 | -0.9314284091 | -0.6566124705 | 0.000023 |
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||
| 12 | -0.9314284122 | -0.6566104426 | 0.000012 |
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||
| 13 | -0.9314284130 | -0.6566096231 | 0.000006 |
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||
| 14 | -0.9314284132 | -0.6566092899 | 0.000003 |
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||
| 15 | -0.9314284132 | -0.6566091538 | 0.000002 |
|
||
| 16 | -0.9314284132 | -0.6566090980 | 0.000001 |
|
||
| 17 | -0.9314284132 | -0.6566090750 | 0.000000 |
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||
| 18 | -0.9314284132 | -0.6566090655 | 0.000000 |
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||
| 19 | -0.9314284132 | -0.6566090616 | 0.000000 |
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||
----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.6890078101 au
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One-electron a energy: -1.6890078101 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.1367383325 au
|
||
Kinetic a energy: 1.1367383325 au
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||
Kinetic b energy: 0.0000000000 au
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||
Potential energy: -2.8257461426 au
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||
Potential a energy: -2.8257461426 au
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||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
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Two-electron energy: 0.3342376284 au
|
||
Two-electron aa energy: 0.3342376284 au
|
||
Two-electron ab energy: 0.0000000000 au
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||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9908466900 au
|
||
Hartree aa energy: 0.9908466900 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6566090616 au
|
||
Exchange a energy: -0.6566090616 au
|
||
Exchange b energy: 0.0000000000 au
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||
-------------------------------------------------
|
||
Electronic energy: -1.3547701818 au
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||
Nuclear repulsion: 0.4233417685 au
|
||
UHF energy: -0.9314284132 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -9.372032 eV
|
||
UHF LUMO a energy: 5.592158 eV
|
||
UHF HOMOa-LUMOa gap: 14.964190 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.585789 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 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.74387420 0.74696018 0.09023477 0.07792494 0.00000027
|
||
2 -0.00153032 0.00763580 0.17127179 -0.18446369 -0.00000013
|
||
3 -0.06219394 0.05468910 -1.64367322 1.80717262 0.00000108
|
||
4 -0.11984795 0.30172194 1.13444234 -2.65053229 -0.00000126
|
||
5 -0.00000000 -0.00000002 0.00000000 -0.00000004 0.10301420
|
||
6 0.00000002 0.00000012 -0.00000002 0.00000021 -0.43486716
|
||
7 -0.00540854 -0.00211399 -0.03168236 -0.12188740 -0.00000008
|
||
8 0.00000001 0.00000008 -0.00000001 0.00000014 -0.36930644
|
||
9 -0.00000007 -0.00000043 0.00000007 -0.00000073 1.55900094
|
||
10 0.03517824 -0.01034040 0.10013203 0.45383129 0.00000029
|
||
11 -0.00000002 -0.00000006 0.00000001 -0.00000008 0.20051336
|
||
12 0.00000011 0.00000031 -0.00000003 0.00000041 -0.84645292
|
||
13 -0.00376186 -0.01753364 -0.05770795 -0.24660388 -0.00000020
|
||
14 0.00044982 0.00054701 0.01591509 -0.01320692 -0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00000000 0.00079143
|
||
17 0.00044982 0.00054701 0.01591509 -0.01320692 -0.00000001
|
||
18 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00334095
|
||
19 0.00132607 -0.00009540 0.01413302 -0.01248333 -0.00000001
|
||
20 0.00179361 0.00277191 0.18576852 -0.17826298 -0.00000011
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
22 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00140542
|
||
23 0.00179361 0.00277191 0.18576852 -0.17826298 -0.00000011
|
||
24 0.00000000 0.00000001 -0.00000000 0.00000000 0.00593288
|
||
25 0.00594543 0.00226310 0.17289649 -0.19642505 -0.00000012
|
||
26 -0.00000001 -0.00000003 0.00000001 -0.00000006 0.14931163
|
||
27 0.00000001 0.00000008 -0.00000001 0.00000013 -0.28188251
|
||
28 -0.00481232 0.00023354 -0.01619306 -0.07863644 -0.00000005
|
||
29 -0.00000000 -0.00000001 0.00000000 -0.00000002 0.06677419
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 -0.00000001 0.00000000 -0.00000003 0.06815016
|
||
32 0.00000003 0.00000018 -0.00000003 0.00000030 -0.63030845
|
||
33 -0.00481232 0.00023354 -0.01619306 -0.07863644 -0.00000005
|
||
34 0.00000001 0.00000008 -0.00000001 0.00000014 -0.28769105
|
||
35 -0.00994208 0.00129616 -0.04676031 -0.19008801 -0.00000012
|
||
36 0.74387420 -0.74696018 0.09023477 -0.07792494 -0.00000027
|
||
37 -0.00153032 -0.00763580 0.17127179 0.18446369 0.00000013
|
||
38 -0.06219394 -0.05468910 -1.64367322 -1.80717262 -0.00000108
|
||
39 -0.11984795 -0.30172194 1.13444234 2.65053229 0.00000126
|
||
40 0.00000000 -0.00000002 -0.00000000 -0.00000004 0.10301420
|
||
41 -0.00000002 0.00000012 0.00000002 0.00000021 -0.43486716
|
||
42 0.00540854 -0.00211399 0.03168236 -0.12188740 -0.00000008
|
||
43 -0.00000001 0.00000008 0.00000001 0.00000014 -0.36930644
|
||
44 0.00000007 -0.00000043 -0.00000007 -0.00000073 1.55900094
|
||
45 -0.03517824 -0.01034040 -0.10013203 0.45383129 0.00000029
|
||
46 0.00000002 -0.00000006 -0.00000001 -0.00000008 0.20051336
|
||
47 -0.00000011 0.00000031 0.00000003 0.00000041 -0.84645292
|
||
48 0.00376186 -0.01753364 0.05770795 -0.24660388 -0.00000020
|
||
49 0.00044982 -0.00054701 0.01591509 0.01320692 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00079143
|
||
52 0.00044982 -0.00054701 0.01591509 0.01320692 0.00000001
|
||
53 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00334095
|
||
54 0.00132607 0.00009540 0.01413302 0.01248333 0.00000001
|
||
55 0.00179361 -0.00277191 0.18576852 0.17826298 0.00000011
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000000 0.00000000 0.00000000 0.00000000 0.00140542
|
||
58 0.00179361 -0.00277191 0.18576852 0.17826298 0.00000011
|
||
59 0.00000000 -0.00000001 -0.00000000 -0.00000000 -0.00593288
|
||
60 0.00594543 -0.00226310 0.17289649 0.19642505 0.00000012
|
||
61 0.00000001 -0.00000003 -0.00000001 -0.00000006 0.14931163
|
||
62 -0.00000001 0.00000008 0.00000001 0.00000013 -0.28188251
|
||
63 0.00481232 0.00023354 0.01619306 -0.07863644 -0.00000005
|
||
64 0.00000000 -0.00000001 -0.00000000 -0.00000002 0.06677419
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.00000001 -0.00000000 -0.00000003 0.06815016
|
||
67 -0.00000003 0.00000018 0.00000003 0.00000030 -0.63030845
|
||
68 0.00481232 0.00023354 0.01619306 -0.07863644 -0.00000005
|
||
69 -0.00000001 0.00000008 0.00000001 0.00000014 -0.28769105
|
||
70 0.00994208 0.00129616 0.04676031 -0.19008801 -0.00000012
|
||
6 7 8 9 10
|
||
1 -0.00000001 0.12174501 -0.00000001 0.00000002 0.56253402
|
||
2 0.00000001 0.05014392 0.00000001 -0.00000002 -0.09610438
|
||
3 -0.00000005 -1.01148708 -0.00000009 0.00000028 2.07438063
|
||
4 0.00000006 0.40096095 0.00000004 -0.00000011 1.17493194
|
||
5 0.43486716 0.00000002 -0.59210970 -0.07757202 0.00000001
|
||
6 0.10301420 -0.00000011 0.07757202 -0.59210970 -0.00000005
|
||
7 0.00000000 0.54182499 0.00000004 -0.00000012 0.63997847
|
||
8 -1.55900094 -0.00000007 2.15227923 0.28196913 -0.00000003
|
||
9 -0.36930644 0.00000040 -0.28196913 2.15227923 0.00000019
|
||
10 -0.00000001 -1.92498501 -0.00000014 0.00000044 -2.40923649
|
||
11 0.84645292 0.00000005 -1.43593858 -0.18812166 0.00000001
|
||
12 0.20051336 -0.00000029 0.18812166 -1.43593858 -0.00000006
|
||
13 0.00000001 1.13347348 0.00000008 -0.00000024 3.35507644
|
||
14 0.00000000 0.00564125 0.00000000 -0.00000000 0.01641302
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00334095 -0.00000000 0.00507874 0.00066536 0.00000000
|
||
17 0.00000000 0.00564125 0.00000000 -0.00000000 0.01641302
|
||
18 0.00079143 0.00000000 -0.00066536 0.00507874 0.00000000
|
||
19 0.00000000 0.01379321 0.00000000 -0.00000000 -0.02767009
|
||
20 0.00000001 0.06653843 0.00000001 -0.00000002 -0.05279870
|
||
21 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
22 -0.00593288 0.00000000 -0.01767764 -0.00231594 -0.00000000
|
||
23 0.00000001 0.06653843 0.00000001 -0.00000002 -0.05279870
|
||
24 -0.00140542 -0.00000001 0.00231594 -0.01767764 0.00000000
|
||
25 0.00000001 0.08447693 0.00000001 -0.00000003 0.28587984
|
||
26 0.63030845 0.00000003 -0.85729326 -0.11231360 0.00000001
|
||
27 0.06677419 -0.00000007 0.05022817 -0.38339320 -0.00000003
|
||
28 0.00000000 0.34581296 0.00000003 -0.00000008 0.40594150
|
||
29 0.28188251 0.00000001 -0.38339320 -0.05022817 0.00000001
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.28769105 0.00000001 -0.38162911 -0.04999706 0.00000001
|
||
32 0.14931163 -0.00000016 0.11231360 -0.85729326 -0.00000008
|
||
33 0.00000000 0.34581296 0.00000002 -0.00000008 0.40594150
|
||
34 0.06815016 -0.00000007 0.04999706 -0.38162911 -0.00000003
|
||
35 0.00000001 0.77658339 0.00000006 -0.00000017 0.97937673
|
||
36 0.00000001 0.12174501 -0.00000001 0.00000002 -0.56253402
|
||
37 -0.00000001 0.05014392 0.00000001 -0.00000002 0.09610438
|
||
38 0.00000005 -1.01148708 -0.00000009 0.00000028 -2.07438063
|
||
39 -0.00000006 0.40096095 0.00000004 -0.00000011 -1.17493194
|
||
40 0.43486716 -0.00000002 0.59210970 0.07757202 0.00000001
|
||
41 0.10301420 0.00000011 -0.07757202 0.59210970 -0.00000005
|
||
42 0.00000000 -0.54182499 -0.00000004 0.00000012 0.63997847
|
||
43 -1.55900094 0.00000007 -2.15227923 -0.28196913 -0.00000003
|
||
44 -0.36930644 -0.00000040 0.28196913 -2.15227923 0.00000019
|
||
45 -0.00000001 1.92498501 0.00000014 -0.00000044 -2.40923649
|
||
46 0.84645292 -0.00000005 1.43593858 0.18812166 0.00000001
|
||
47 0.20051336 0.00000029 -0.18812166 1.43593858 -0.00000006
|
||
48 0.00000001 -1.13347348 -0.00000008 0.00000024 3.35507644
|
||
49 -0.00000000 0.00564125 0.00000000 -0.00000000 -0.01641302
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00334095 -0.00000000 0.00507874 0.00066536 0.00000000
|
||
52 -0.00000000 0.00564125 0.00000000 -0.00000000 -0.01641302
|
||
53 -0.00079143 0.00000000 -0.00066536 0.00507874 -0.00000000
|
||
54 -0.00000000 0.01379321 0.00000000 -0.00000000 0.02767009
|
||
55 -0.00000001 0.06653843 0.00000001 -0.00000002 0.05279870
|
||
56 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
57 0.00593288 0.00000000 -0.01767764 -0.00231594 0.00000000
|
||
58 -0.00000001 0.06653843 0.00000001 -0.00000002 0.05279870
|
||
59 0.00140542 -0.00000001 0.00231594 -0.01767764 -0.00000000
|
||
60 -0.00000001 0.08447693 0.00000001 -0.00000003 -0.28587984
|
||
61 0.63030845 -0.00000003 0.85729326 0.11231360 0.00000001
|
||
62 0.06677419 0.00000007 -0.05022817 0.38339320 -0.00000003
|
||
63 0.00000000 -0.34581296 -0.00000003 0.00000008 0.40594150
|
||
64 0.28188251 -0.00000001 0.38339320 0.05022817 0.00000001
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.28769105 -0.00000001 0.38162911 0.04999706 0.00000001
|
||
67 0.14931163 0.00000016 -0.11231360 0.85729326 -0.00000008
|
||
68 0.00000000 -0.34581296 -0.00000002 0.00000008 0.40594150
|
||
69 0.06815016 0.00000007 -0.04999706 0.38162911 -0.00000003
|
||
70 0.00000001 -0.77658339 -0.00000006 0.00000017 0.97937673
|
||
11 12 13 14 15
|
||
1 -1.92704082 -1.83115574 0.00000001 0.00000005 -0.50671371
|
||
2 -0.97688585 -1.30908755 0.00000000 0.00000000 -0.18444344
|
||
3 4.47358709 7.34465652 -0.00000000 -0.00000003 1.13504083
|
||
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||
3 0.00000039 -5.06331545 0.50214169 31.93729846 35.33515589
|
||
4 0.00000016 -2.17406400 0.23491738 15.48042435 16.07128089
|
||
5 -0.12641344 0.00000001 0.00000000 -0.00000000 -0.00000000
|
||
6 -1.06568201 -0.00000005 -0.00000000 0.00000000 0.00000000
|
||
7 0.00000007 0.02386547 -1.25172153 0.11665085 0.62292664
|
||
8 0.80013919 -0.00000005 0.00000000 0.00000000 0.00000000
|
||
9 6.74527922 0.00000028 -0.00000000 -0.00000001 -0.00000001
|
||
10 -0.00000028 -1.72509173 2.44826308 -0.23718249 -2.65948495
|
||
11 -0.07066448 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
12 -0.59571093 -0.00000003 0.00000000 0.00000000 0.00000000
|
||
13 0.00000001 0.31142898 1.26574986 -0.05168188 0.77556899
|
||
14 0.00000000 -0.10953426 0.12292024 -3.52881012 -3.71022976
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00064835 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000001 -0.10953426 0.12292024 -3.52881012 -3.71022976
|
||
18 0.00546567 -0.00000000 -0.00000001 0.00000000 0.00000000
|
||
19 0.00000004 -0.80277891 0.57366293 -3.54776913 -3.56129379
|
||
20 -0.00000003 0.28935508 0.08976839 -3.27229361 -3.61095182
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00365944 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
23 -0.00000004 0.28935508 0.08976839 -3.27229361 -3.61095182
|
||
24 -0.03084960 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
25 -0.00000006 0.88092134 2.55558757 -3.33160875 -3.50123667
|
||
26 -0.43734496 0.00000003 0.00000000 -0.00000000 -0.00000000
|
||
27 -1.64882101 -0.00000007 -0.00000000 0.00000000 0.00000000
|
||
28 0.00000009 0.24022456 -0.44430752 0.16557504 0.44487022
|
||
29 -0.19558661 0.00000001 0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.20802580 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
32 -3.68687586 -0.00000015 -0.00000000 0.00000001 0.00000001
|
||
33 0.00000009 0.24022456 -0.44430752 0.16557504 0.44487022
|
||
34 -1.75368500 -0.00000008 0.00000000 0.00000000 0.00000000
|
||
35 0.00000013 1.19962276 1.20176152 0.04544113 1.49068884
|
||
36 -0.00000060 8.03995255 -0.14226298 -54.61132622 57.97462755
|
||
37 0.00000017 -2.07921259 0.01152890 26.64432290 -27.63667038
|
||
38 0.00000039 -5.06331545 -0.50214169 31.93729846 -35.33515589
|
||
39 0.00000016 -2.17406400 -0.23491738 15.48042435 -16.07128089
|
||
40 0.12641344 -0.00000001 0.00000000 0.00000000 -0.00000000
|
||
41 1.06568201 0.00000005 -0.00000000 -0.00000000 0.00000000
|
||
42 -0.00000007 -0.02386547 -1.25172153 -0.11665085 0.62292664
|
||
43 -0.80013919 0.00000005 0.00000000 -0.00000000 0.00000000
|
||
44 -6.74527922 -0.00000028 -0.00000000 0.00000001 -0.00000001
|
||
45 0.00000028 1.72509173 2.44826308 0.23718249 -2.65948495
|
||
46 0.07066448 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
47 0.59571093 0.00000003 0.00000000 -0.00000000 0.00000000
|
||
48 -0.00000001 -0.31142898 1.26574986 0.05168188 0.77556899
|
||
49 0.00000000 -0.10953426 -0.12292024 -3.52881012 3.71022976
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00064835 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
52 0.00000001 -0.10953426 -0.12292024 -3.52881012 3.71022976
|
||
53 0.00546567 -0.00000000 0.00000001 0.00000000 0.00000000
|
||
54 0.00000004 -0.80277891 -0.57366293 -3.54776913 3.56129379
|
||
55 -0.00000003 0.28935508 -0.08976839 -3.27229361 3.61095182
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00365944 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000004 0.28935508 -0.08976839 -3.27229361 3.61095182
|
||
59 -0.03084960 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
60 -0.00000006 0.88092134 -2.55558757 -3.33160875 3.50123667
|
||
61 0.43734496 -0.00000003 0.00000000 0.00000000 -0.00000000
|
||
62 1.64882101 0.00000007 -0.00000000 -0.00000000 0.00000000
|
||
63 -0.00000009 -0.24022456 -0.44430752 -0.16557504 0.44487022
|
||
64 0.19558661 -0.00000001 0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.20802580 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
67 3.68687586 0.00000015 -0.00000000 -0.00000001 0.00000001
|
||
68 -0.00000009 -0.24022456 -0.44430752 -0.16557504 0.44487022
|
||
69 1.75368500 0.00000008 0.00000000 -0.00000000 0.00000000
|
||
70 -0.00000013 -1.19962276 1.20176152 -0.04544113 1.49068884
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.56666302 0.46259742 0.01690222 0.19709395 -0.00000002
|
||
2 0.01401674 0.05905781 0.25114667 -0.28746110 0.00000002
|
||
3 0.36524098 -0.74306090 -1.92046984 2.11576450 -0.00000013
|
||
4 -0.28941782 1.72823311 1.13556134 -2.17212091 0.00000014
|
||
5 -0.00000000 0.00000001 0.00000001 0.00000016 0.49222998
|
||
6 0.00000002 -0.00000005 -0.00000003 -0.00000086 0.07262243
|
||
7 -0.00713140 0.05659310 -0.02325724 -0.15427157 0.00000001
|
||
8 0.00000001 -0.00000003 -0.00000002 -0.00000057 -1.78626540
|
||
9 -0.00000008 0.00000018 0.00000012 0.00000309 -0.26354131
|
||
10 0.01580656 -0.22132902 0.07223902 0.56939090 -0.00000004
|
||
11 -0.00000002 0.00000002 0.00000000 0.00000030 0.89981695
|
||
12 0.00000009 -0.00000011 -0.00000003 -0.00000161 0.13275683
|
||
13 -0.02909959 0.13272543 -0.03190044 -0.33499860 0.00000003
|
||
14 -0.00443604 0.00721905 0.01730285 -0.01356358 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00334994
|
||
17 -0.00443604 0.00721905 0.01730285 -0.01356358 0.00000000
|
||
18 -0.00000000 -0.00000000 0.00000000 -0.00000001 0.00049424
|
||
19 -0.00469019 0.00612742 0.01553846 -0.01223428 0.00000000
|
||
20 -0.03264384 0.07963687 0.22076676 -0.21398380 0.00000002
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
|
||
22 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00651145
|
||
23 -0.03264384 0.07963687 0.22076676 -0.21398380 0.00000001
|
||
24 0.00000000 0.00000001 0.00000000 0.00000002 -0.00096068
|
||
25 -0.03380407 0.08967999 0.20809013 -0.23819963 0.00000002
|
||
26 -0.00000001 0.00000001 0.00000001 0.00000023 0.71598758
|
||
27 0.00000001 -0.00000003 -0.00000002 -0.00000056 0.04724145
|
||
28 -0.00421147 0.03763764 -0.01017287 -0.09863574 0.00000001
|
||
29 -0.00000000 0.00000001 0.00000000 0.00000010 0.32019938
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 0.00000001 0.00000000 0.00000010 0.32627617
|
||
32 0.00000003 -0.00000007 -0.00000005 -0.00000124 0.10563509
|
||
33 -0.00421147 0.03763764 -0.01017287 -0.09863574 0.00000001
|
||
34 0.00000001 -0.00000003 -0.00000002 -0.00000057 0.04813800
|
||
35 -0.00815508 0.09145162 -0.03509352 -0.23808969 0.00000002
|
||
36 -0.56666302 -0.46259742 0.01690222 -0.19709395 0.00000002
|
||
37 0.01401674 -0.05905781 0.25114667 0.28746110 -0.00000002
|
||
38 0.36524098 0.74306090 -1.92046984 -2.11576450 0.00000013
|
||
39 -0.28941782 -1.72823311 1.13556134 2.17212091 -0.00000014
|
||
40 0.00000000 0.00000001 -0.00000001 0.00000016 0.49222998
|
||
41 -0.00000002 -0.00000005 0.00000003 -0.00000086 0.07262243
|
||
42 0.00713140 0.05659310 0.02325724 -0.15427157 0.00000001
|
||
43 -0.00000001 -0.00000003 0.00000002 -0.00000057 -1.78626540
|
||
44 0.00000008 0.00000018 -0.00000012 0.00000309 -0.26354131
|
||
45 -0.01580656 -0.22132902 -0.07223902 0.56939090 -0.00000004
|
||
46 0.00000002 0.00000002 -0.00000000 0.00000030 0.89981695
|
||
47 -0.00000009 -0.00000011 0.00000003 -0.00000161 0.13275683
|
||
48 0.02909959 0.13272543 0.03190044 -0.33499860 0.00000003
|
||
49 -0.00443604 -0.00721905 0.01730285 0.01356358 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00334994
|
||
52 -0.00443604 -0.00721905 0.01730285 0.01356358 -0.00000000
|
||
53 -0.00000000 0.00000000 0.00000000 0.00000001 -0.00049424
|
||
54 -0.00469019 -0.00612742 0.01553846 0.01223428 -0.00000000
|
||
55 -0.03264384 -0.07963687 0.22076676 0.21398380 -0.00000002
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
57 -0.00000000 0.00000000 0.00000000 0.00000000 0.00651145
|
||
58 -0.03264384 -0.07963687 0.22076676 0.21398380 -0.00000001
|
||
59 0.00000000 -0.00000001 0.00000000 -0.00000002 0.00096068
|
||
60 -0.03380407 -0.08967999 0.20809013 0.23819963 -0.00000002
|
||
61 0.00000001 0.00000001 -0.00000001 0.00000023 0.71598758
|
||
62 -0.00000001 -0.00000003 0.00000002 -0.00000056 0.04724145
|
||
63 0.00421147 0.03763764 0.01017287 -0.09863574 0.00000001
|
||
64 0.00000000 0.00000001 -0.00000000 0.00000010 0.32019938
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000001 -0.00000000 0.00000010 0.32627617
|
||
67 -0.00000003 -0.00000007 0.00000005 -0.00000124 0.10563509
|
||
68 0.00421147 0.03763764 0.01017287 -0.09863574 0.00000001
|
||
69 -0.00000001 -0.00000003 0.00000002 -0.00000057 0.04813800
|
||
70 0.00815508 0.09145162 0.03509352 -0.23808969 0.00000002
|
||
6 7 8 9 10
|
||
1 -0.00000046 -0.13431173 0.00000000 -0.00000006 -0.29208470
|
||
2 0.00000047 -0.05362077 0.00000000 -0.00000004 0.32140584
|
||
3 -0.00000353 1.01376937 -0.00000009 0.00000123 -3.37357084
|
||
4 0.00000378 -0.35778046 0.00000003 -0.00000048 -0.91053389
|
||
5 0.07262243 0.00000017 0.63951722 -0.07181433 0.00000001
|
||
6 -0.49222998 -0.00000090 0.07181433 0.63951722 -0.00000003
|
||
7 0.00000029 -0.61406670 0.00000006 -0.00000089 -0.65750517
|
||
8 -0.26354131 -0.00000061 -2.34359896 0.26317350 -0.00000002
|
||
9 1.78626540 0.00000329 -0.26317350 -2.34359896 0.00000013
|
||
10 -0.00000108 2.21192864 -0.00000023 0.00000321 2.49075253
|
||
11 0.13275683 0.00000038 1.48868681 -0.16717148 0.00000001
|
||
12 -0.89981695 -0.00000208 0.16717148 1.48868681 -0.00000005
|
||
13 0.00000074 -1.20458456 0.00000012 -0.00000171 -3.64750794
|
||
14 0.00000003 -0.00556588 -0.00000000 -0.00000001 -0.01291117
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00049424 -0.00000000 -0.00575202 0.00064592 0.00000000
|
||
17 0.00000002 -0.00556588 0.00000000 -0.00000000 -0.01291117
|
||
18 -0.00334994 0.00000001 -0.00064592 -0.00575202 -0.00000000
|
||
19 0.00000002 -0.01415287 0.00000000 -0.00000002 0.03740885
|
||
20 0.00000035 -0.06447126 0.00000001 -0.00000005 0.18995972
|
||
21 -0.00000001 0.00000000 -0.00000002 0.00000001 0.00000000
|
||
22 -0.00096068 0.00000000 0.02480714 -0.00278571 -0.00000000
|
||
23 0.00000038 -0.06447126 -0.00000000 -0.00000009 0.18995972
|
||
24 0.00651145 -0.00000001 0.00278571 0.02480714 0.00000001
|
||
25 0.00000041 -0.08962175 0.00000001 -0.00000009 -0.20968029
|
||
26 0.10563509 0.00000024 0.92780889 -0.10418792 0.00000001
|
||
27 -0.32019938 -0.00000058 0.04659426 0.41492875 -0.00000002
|
||
28 0.00000019 -0.39334335 0.00000004 -0.00000057 -0.41694353
|
||
29 0.04724145 0.00000011 0.41492875 -0.04659426 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 0.04813800 0.00000011 0.41326751 -0.04640771 0.00000000
|
||
32 -0.71598758 -0.00000130 0.10418792 0.92780889 -0.00000004
|
||
33 0.00000019 -0.39334335 0.00000004 -0.00000057 -0.41694353
|
||
34 -0.32627617 -0.00000058 0.04640771 0.41326751 -0.00000003
|
||
35 0.00000045 -0.88343232 0.00000009 -0.00000129 -1.00709290
|
||
36 0.00000046 -0.13431173 0.00000000 -0.00000006 0.29208470
|
||
37 -0.00000047 -0.05362077 0.00000000 -0.00000004 -0.32140584
|
||
38 0.00000353 1.01376937 -0.00000009 0.00000123 3.37357084
|
||
39 -0.00000378 -0.35778046 0.00000003 -0.00000048 0.91053389
|
||
40 0.07262243 -0.00000017 -0.63951722 0.07181433 0.00000001
|
||
41 -0.49222998 0.00000090 -0.07181433 -0.63951722 -0.00000003
|
||
42 0.00000029 0.61406670 -0.00000006 0.00000089 -0.65750517
|
||
43 -0.26354131 0.00000061 2.34359896 -0.26317350 -0.00000002
|
||
44 1.78626540 -0.00000329 0.26317350 2.34359896 0.00000013
|
||
45 -0.00000108 -2.21192864 0.00000023 -0.00000321 2.49075253
|
||
46 0.13275683 -0.00000038 -1.48868681 0.16717148 0.00000001
|
||
47 -0.89981695 0.00000208 -0.16717148 -1.48868681 -0.00000005
|
||
48 0.00000074 1.20458456 -0.00000012 0.00000171 -3.64750794
|
||
49 -0.00000003 -0.00556588 -0.00000000 -0.00000001 0.01291117
|
||
50 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 -0.00049424 -0.00000000 -0.00575202 0.00064592 -0.00000000
|
||
52 -0.00000002 -0.00556588 0.00000000 -0.00000000 0.01291117
|
||
53 0.00334994 0.00000001 -0.00064592 -0.00575202 0.00000000
|
||
54 -0.00000002 -0.01415287 0.00000000 -0.00000002 -0.03740885
|
||
55 -0.00000035 -0.06447126 0.00000001 -0.00000005 -0.18995972
|
||
56 0.00000001 0.00000000 -0.00000002 0.00000001 0.00000000
|
||
57 0.00096068 0.00000000 0.02480714 -0.00278571 0.00000000
|
||
58 -0.00000038 -0.06447126 -0.00000000 -0.00000009 -0.18995972
|
||
59 -0.00651145 -0.00000001 0.00278571 0.02480714 -0.00000001
|
||
60 -0.00000041 -0.08962175 0.00000001 -0.00000009 0.20968029
|
||
61 0.10563509 -0.00000024 -0.92780889 0.10418792 0.00000001
|
||
62 -0.32019938 0.00000058 -0.04659426 -0.41492875 -0.00000002
|
||
63 0.00000019 0.39334335 -0.00000004 0.00000057 -0.41694353
|
||
64 0.04724145 -0.00000011 -0.41492875 0.04659426 0.00000000
|
||
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 0.04813800 -0.00000011 -0.41326751 0.04640771 0.00000000
|
||
67 -0.71598758 0.00000130 -0.10418792 -0.92780889 -0.00000004
|
||
68 0.00000019 0.39334335 -0.00000004 0.00000057 -0.41694353
|
||
69 -0.32627617 0.00000058 -0.04640771 -0.41326751 -0.00000003
|
||
70 0.00000045 0.88343232 -0.00000009 0.00000129 -1.00709290
|
||
11 12 13 14 15
|
||
1 1.98146802 1.97243428 0.00000002 -0.00000017 0.54892713
|
||
2 0.96090414 1.26395664 0.00000001 -0.00000007 0.19696084
|
||
3 -4.43190743 -6.85047153 -0.00000003 0.00000023 -1.21272501
|
||
4 0.28348653 0.86677736 0.00000000 -0.00000004 0.08877349
|
||
5 0.00000001 -0.00000001 1.40702164 -0.09852617 -0.00000005
|
||
6 -0.00000004 0.00000006 0.09852617 1.40702164 0.00000026
|
||
7 -0.25070384 0.06152084 0.00000001 -0.00000005 1.46404077
|
||
8 -0.00000002 0.00000005 -5.31378667 0.37209596 0.00000018
|
||
9 0.00000011 -0.00000026 -0.37209596 -5.31378667 -0.00000099
|
||
10 0.96065802 -0.21132049 -0.00000002 0.00000017 -5.51560241
|
||
11 0.00000001 -0.00000001 0.96646087 -0.06767607 -0.00000005
|
||
12 -0.00000005 0.00000004 0.06767607 0.96646087 0.00000025
|
||
13 -0.24658460 -1.21629000 0.00000001 -0.00000009 1.21133559
|
||
14 0.04432704 0.02882280 0.00000000 0.00000000 0.00673053
|
||
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 0.03115821 -0.00218184 0.00000000
|
||
17 0.04432704 0.02882280 -0.00000000 -0.00000000 0.00673053
|
||
18 -0.00000000 0.00000000 0.00218184 0.03115821 -0.00000000
|
||
19 0.03979212 0.05194663 0.00000000 0.00000000 0.02804969
|
||
20 0.71633110 0.82937717 -0.00000001 -0.00000005 0.14236714
|
||
21 0.00000000 0.00000000 0.00000004 -0.00000001 0.00000000
|
||
22 -0.00000000 0.00000000 -0.21202484 0.01484696 -0.00000001
|
||
23 0.71633110 0.82937717 0.00000001 0.00000002 0.14236714
|
||
24 0.00000001 -0.00000002 -0.01484696 -0.21202484 0.00000004
|
||
25 0.69645881 0.65020351 0.00000001 -0.00000006 0.17249765
|
||
26 0.00000001 -0.00000002 2.07233877 -0.14511476 -0.00000007
|
||
27 -0.00000002 0.00000004 0.06489730 0.92677807 0.00000017
|
||
28 -0.15195742 0.04360392 0.00000000 -0.00000003 0.95218772
|
||
29 0.00000000 -0.00000001 0.92677807 -0.06489730 -0.00000003
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 0.00000000 -0.00000001 0.95044912 -0.06655485 -0.00000003
|
||
32 -0.00000005 0.00000009 0.14511476 2.07233877 0.00000038
|
||
33 -0.15195742 0.04360392 0.00000000 -0.00000003 0.95218772
|
||
34 -0.00000002 0.00000004 0.06655485 0.95044912 0.00000017
|
||
35 -0.37818814 0.10617060 0.00000001 -0.00000007 2.14468833
|
||
36 1.98146802 -1.97243428 -0.00000002 0.00000017 0.54892713
|
||
37 0.96090414 -1.26395664 -0.00000001 0.00000007 0.19696084
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|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.20114110 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
32 3.66736491 -0.00000020 0.00000000 0.00000001 0.00000001
|
||
33 -0.00000007 0.23253291 -0.43170119 0.16575899 0.44502414
|
||
34 1.74464341 -0.00000010 0.00000000 0.00000000 0.00000000
|
||
35 -0.00000009 1.17562284 1.21682984 0.04576651 1.49138614
|
||
36 0.00000070 8.12139830 -0.11986790 -54.61336085 57.97691082
|
||
37 -0.00000020 -2.08979199 0.01748107 26.64459879 -27.63683985
|
||
38 -0.00000045 -5.11015913 -0.51138636 31.93770316 -35.33586395
|
||
39 -0.00000019 -2.19758235 -0.23962655 15.48113399 -16.07212636
|
||
40 -0.12127798 -0.00000001 0.00000000 0.00000000 -0.00000000
|
||
41 -1.05193237 0.00000006 0.00000000 -0.00000000 0.00000000
|
||
42 0.00000006 -0.01671203 -1.23785147 -0.11682771 0.62303414
|
||
43 0.77305621 0.00000007 0.00000000 -0.00000000 0.00000000
|
||
44 6.70528031 -0.00000037 -0.00000001 0.00000001 -0.00000001
|
||
45 -0.00000021 1.68374510 2.38899228 0.23789157 -2.66029816
|
||
46 -0.06815128 -0.00000001 0.00000000 0.00000000 -0.00000000
|
||
47 -0.59112574 0.00000003 0.00000000 -0.00000000 0.00000000
|
||
48 0.00000000 -0.30495103 1.25883088 0.05160346 0.77572248
|
||
49 -0.00000000 -0.11791784 -0.12566652 -3.52870665 3.71007904
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00052522 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
52 -0.00000002 -0.11791784 -0.12566652 -3.52870665 3.71007904
|
||
53 -0.00455559 -0.00000000 0.00000001 0.00000000 0.00000000
|
||
54 -0.00000005 -0.79917096 -0.57768835 -3.54763574 3.56095630
|
||
55 0.00000003 0.29474288 -0.08927659 -3.27202138 3.61072918
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00347985 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000004 0.29474288 -0.08927659 -3.27202138 3.61072918
|
||
59 0.03018332 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
60 0.00000008 0.87571340 -2.53447834 -3.33139786 3.50091060
|
||
61 -0.42281293 -0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
62 -1.64009545 0.00000009 0.00000000 -0.00000000 0.00000000
|
||
63 0.00000007 -0.23253291 -0.43170119 -0.16575899 0.44502414
|
||
64 -0.18908769 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20114110 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
67 -3.66736491 0.00000020 0.00000000 -0.00000001 0.00000001
|
||
68 0.00000007 -0.23253291 -0.43170119 -0.16575899 0.44502414
|
||
69 -1.74464341 0.00000010 0.00000000 -0.00000000 0.00000000
|
||
70 0.00000009 -1.17562284 1.21682984 -0.04576651 1.49138614
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.67611672
|
||
2 -0.34441583
|
||
3 0.20550802
|
||
4 0.27965787
|
||
5 0.38739282
|
||
6 0.38739282
|
||
7 0.59034808
|
||
8 0.64156855
|
||
9 0.64156855
|
||
10 0.96086539
|
||
11 1.08015713
|
||
12 1.18016593
|
||
13 1.65547488
|
||
14 1.65547488
|
||
15 1.71243142
|
||
16 1.87727168
|
||
17 1.87727168
|
||
18 1.96421092
|
||
19 1.96421092
|
||
20 2.06482966
|
||
21 2.06482966
|
||
22 2.27235486
|
||
23 2.27235486
|
||
24 2.36443382
|
||
25 2.79522195
|
||
26 2.91345885
|
||
27 2.91345885
|
||
28 3.05118195
|
||
29 3.08958620
|
||
30 4.06496845
|
||
31 4.35059626
|
||
32 4.37791174
|
||
33 4.37791174
|
||
34 4.51902943
|
||
35 4.51902943
|
||
36 5.10739583
|
||
37 5.60205323
|
||
38 5.60205323
|
||
39 5.73752595
|
||
40 5.73752595
|
||
41 5.92191430
|
||
42 5.92191430
|
||
43 6.14231136
|
||
44 6.14231136
|
||
45 6.58652625
|
||
46 6.72938263
|
||
47 6.72938263
|
||
48 8.05365969
|
||
49 8.05365969
|
||
50 8.09140900
|
||
51 8.09140900
|
||
52 8.21710543
|
||
53 8.21710543
|
||
54 8.31950247
|
||
55 8.31950247
|
||
56 8.51759439
|
||
57 8.51759439
|
||
58 8.63976591
|
||
59 9.07034200
|
||
60 9.36585693
|
||
61 9.62789910
|
||
62 9.62789910
|
||
63 9.66122298
|
||
64 9.68691869
|
||
65 9.78575368
|
||
66 9.78575368
|
||
67 10.12377371
|
||
68 11.23512932
|
||
69 22.65924115
|
||
70 24.56518446
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.02152733
|
||
2 0.14454040
|
||
3 0.28392862
|
||
4 0.44170462
|
||
5 0.46165970
|
||
6 0.46165970
|
||
7 0.68633986
|
||
8 0.70590385
|
||
9 0.70590385
|
||
10 1.01990608
|
||
11 1.16354816
|
||
12 1.27112595
|
||
13 1.72467668
|
||
14 1.72467668
|
||
15 1.81340922
|
||
16 1.92475991
|
||
17 1.92475991
|
||
18 2.03842767
|
||
19 2.03842767
|
||
20 2.12493951
|
||
21 2.12493951
|
||
22 2.31763134
|
||
23 2.31763134
|
||
24 2.43743997
|
||
25 2.84234130
|
||
26 2.95461702
|
||
27 2.95461702
|
||
28 3.13883565
|
||
29 3.15984570
|
||
30 4.11620544
|
||
31 4.39725905
|
||
32 4.42924124
|
||
33 4.42924124
|
||
34 4.56889794
|
||
35 4.56889794
|
||
36 5.14938520
|
||
37 5.63894892
|
||
38 5.63894892
|
||
39 5.77695197
|
||
40 5.77695197
|
||
41 5.95538603
|
||
42 5.95538603
|
||
43 6.17511547
|
||
44 6.17511547
|
||
45 6.63389524
|
||
46 6.76196864
|
||
47 6.76196864
|
||
48 8.10090768
|
||
49 8.10090768
|
||
50 8.12642403
|
||
51 8.12642403
|
||
52 8.26317161
|
||
53 8.26317161
|
||
54 8.36592127
|
||
55 8.36592127
|
||
56 8.55832698
|
||
57 8.55832698
|
||
58 8.68582532
|
||
59 9.11642302
|
||
60 9.39914149
|
||
61 9.67460786
|
||
62 9.67460786
|
||
63 9.72199646
|
||
64 9.73726850
|
||
65 9.83129738
|
||
66 9.83129738
|
||
67 10.17833633
|
||
68 11.27494667
|
||
69 22.67277158
|
||
70 24.58013862
|
||
|
||
Total CPU time for UHF = 1.491 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.297 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 | 0.562998 | 15.319966 |
|
||
| 2 | 0.657793 | 17.899454 |
|
||
| 3 | 0.753371 | 20.500267 |
|
||
| 4 | 0.753371 | 20.500267 |
|
||
| 5 | 0.908513 | 24.721895 |
|
||
| 6 | 0.970225 | 26.401154 |
|
||
| 7 | 1.000934 | 27.236815 |
|
||
| 8 | 1.011975 | 27.537239 |
|
||
| 9 | 1.011975 | 27.537239 |
|
||
| 10 | 1.126479 | 30.653053 |
|
||
| 11 | 1.126479 | 30.653053 |
|
||
| 12 | 1.288427 | 35.059873 |
|
||
| 13 | 1.339110 | 36.439032 |
|
||
| 14 | 1.339110 | 36.439032 |
|
||
| 15 | 1.354625 | 36.861237 |
|
||
| 16 | 1.446181 | 39.352600 |
|
||
| 17 | 1.556541 | 42.355639 |
|
||
| 18 | 1.658369 | 45.126508 |
|
||
| 19 | 1.805893 | 49.140855 |
|
||
| 20 | 1.888427 | 51.386714 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -18.398073 -0.585789| 0.498144 -1.309410| 0.941171 0.968918| -17.929234 -1.854500|
|
||
| 2| -9.372032 3.933145| -0.046243 -0.571627| 0.964806 0.985591| -9.416648 3.369754|
|
||
| 3| 5.592158 7.726091| -0.172127 -0.893518| 0.993636 0.969264| 5.421126 6.860036|
|
||
| 4| 7.609878 12.019395| -0.171669 -1.461599| 0.992430 0.943003| 7.439509 10.641103|
|
||
| 5| 10.541495 12.562400| -0.471990 -0.790783| 0.984244 0.973066| 10.076942 11.792916|
|
||
| 6| 10.541495 12.562400| -0.471990 -0.790783| 0.984244 0.973066| 10.076942 11.792916|
|
||
| 7| 16.064189 18.676259| -0.488236 -0.978997| 0.984018 0.816108| 15.583756 17.877292|
|
||
| 8| 17.457970 19.208622| -0.410378 -1.166347| 0.984574 0.573803| 17.053922 18.539369|
|
||
| 9| 17.457970 19.208622| -0.410378 -1.166347| 0.984574 0.573803| 17.053922 18.539369|
|
||
| 10| 26.146479 27.753058| -0.427144 -0.801232| 0.752046 0.858495| 25.825247 27.065204|
|
||
| 11| 29.392573 31.661758| -1.214727 -2.006335| 0.728128 0.451034| 28.508096 30.756833|
|
||
| 12| 32.113951 34.589099| -1.619833 -2.647858| 0.183747 0.199449| 31.816311 34.060986|
|
||
| 13| 45.047766 46.930843| -1.039894 -1.367249| 0.670820 0.723728| 44.350184 45.941327|
|
||
| 14| 45.047766 46.930843| -1.039894 -1.367249| 0.670820 0.723728| 44.350184 45.941327|
|
||
| 15| 46.597632 49.345378| -1.055031 -1.209072| 0.737483 0.675390| 45.819565 48.528783|
|
||
| 16| 51.083164 52.375385| -0.707095 -0.755024| 0.881024 0.889261| 50.460197 51.703972|
|
||
| 17| 51.083164 52.375385| -0.707095 -0.755024| 0.881024 0.889261| 50.460197 51.703972|
|
||
| 18| 53.448901 55.468442| -1.329488 -1.312452| 0.708387 0.555463| 52.507110 54.739423|
|
||
| 19| 53.448901 55.468442| -1.329488 -1.312452| 0.708387 0.555463| 52.507110 54.739423|
|
||
| 20| 56.186877 57.822549| -0.725282 -0.845080| 0.859679 0.852457| 55.563367 57.102155|
|
||
| 21| 56.186877 57.822549| -0.725282 -0.845080| 0.859679 0.852457| 55.563367 57.102155|
|
||
| 22| 61.833925 63.065961| -0.912770 -0.906669| 0.922795 0.898946| 60.991626 62.250915|
|
||
| 23| 61.833925 63.065961| -0.912770 -0.906669| 0.922795 0.898946| 60.991626 62.250915|
|
||
| 24| 64.339521 66.326120| -1.481947 -1.739384| 0.766914 0.773570| 63.202996 64.980584|
|
||
| 25| 76.061864 77.344046| 2.014142 -4.110546| 0.080985 0.085819| 76.224978 76.991285|
|
||
| 26| 79.279254 80.399224| -2.040598 -1.591237| 0.679260 0.291566| 77.893157 79.935274|
|
||
| 27| 79.279254 80.399224| -2.040598 -1.591237| 0.679260 0.291566| 77.893157 79.935274|
|
||
| 28| 83.026890 85.412069| -5.265836 -2.475357| 0.083360 0.093170| 82.587932 85.181440|
|
||
| 29| 84.071923 85.983781| -8.697862 -14.487978| 0.036333 0.013520| 83.755904 85.787901|
|
||
| 30| 110.613426 112.007655| 4.892715 -1.445519| 0.069163 0.101669| 110.951822 111.860691|
|
||
| 31| 118.385754 119.655513| -1.278524 -1.336050| 0.279316 0.567559| 118.028642 118.897226|
|
||
| 32| 119.129046 120.525793| -0.848562 -0.816376| 0.591059 0.773790| 118.627496 119.894089|
|
||
| 33| 119.129046 120.525793| -0.848562 -0.816376| 0.591059 0.773790| 118.627496 119.894089|
|
||
| 34| 122.969054 124.326046| -0.812342 -0.895361| 0.898166 0.866120| 122.239437 123.550556|
|
||
| 35| 122.969054 124.326046| -0.812342 -0.895361| 0.898166 0.866120| 122.239437 123.550556|
|
||
| 36| 138.979319 140.121908| -1.555898 -1.385962| 0.539454 0.757833| 138.139984 139.071581|
|
||
| 37| 152.439633 153.443616| 2.336276 2.546007| 0.107395 0.052522| 152.690538 153.577337|
|
||
| 38| 152.439633 153.443616| 2.336276 2.546007| 0.107395 0.052522| 152.690538 153.577337|
|
||
| 39| 156.126033 157.198870| -0.776975 -0.838955| 0.485575 0.553208| 155.748754 156.734753|
|
||
| 40| 156.126033 157.198870| -0.776975 -0.838955| 0.485575 0.553208| 155.748754 156.734753|
|
||
| 41| 161.143496 162.054308| -0.731782 -0.737963| 0.884853 0.836963| 160.495977 161.436661|
|
||
| 42| 161.143496 162.054308| -0.731782 -0.737963| 0.884853 0.836963| 160.495977 161.436661|
|
||
| 43| 167.140805 168.033451| -1.000358 -1.084110| 0.944064 0.922427| 166.196404 167.033439|
|
||
| 44| 167.140805 168.033451| -1.000358 -1.084110| 0.944064 0.922427| 166.196404 167.033439|
|
||
| 45| 179.228508 180.517484| -1.270467 -1.251444| 0.664669 0.580189| 178.384068 179.791410|
|
||
| 46| 183.115829 184.002539| 1.548702 -0.839079| 0.235693 0.066919| 183.480847 183.946389|
|
||
| 47| 183.115829 184.002539| 1.548702 -0.839079| 0.235693 0.066919| 183.480847 183.946389|
|
||
| 48| 219.151243 220.436926| -1.849129 -2.161574| 0.163360 0.374732| 218.849169 219.626915|
|
||
| 49| 219.151243 220.436926| -1.849129 -2.161574| 0.163360 0.374732| 218.849169 219.626915|
|
||
| 50| 220.178454 221.131261| -0.608052 -0.512081| 0.758312 0.730468| 219.717361 220.757203|
|
||
| 51| 220.178454 221.131261| -0.608052 -0.512081| 0.758312 0.730468| 219.717361 220.757203|
|
||
| 52| 223.598828 224.852352| -2.093355 -2.245606| 0.807227 0.797511| 221.909014 223.061456|
|
||
| 53| 223.598828 224.852352| -2.093355 -2.245606| 0.807227 0.797511| 221.909014 223.061456|
|
||
| 54| 226.385193 227.648313| -1.840251 -1.938361| 0.765693 0.756165| 224.976126 226.182592|
|
||
| 55| 226.385193 227.648313| -1.840251 -1.938361| 0.765693 0.756165| 224.976126 226.182592|
|
||
| 56| 231.775549 232.883939| -1.867686 -1.979742| 0.859716 0.850909| 230.169869 231.199358|
|
||
| 57| 231.775549 232.883939| -1.867686 -1.979742| 0.859716 0.850909| 230.169869 231.199358|
|
||
| 58| 235.100005 236.353346| -1.832790 -1.795299| 0.653709 0.721447| 233.901893 235.058133|
|
||
| 59| 246.816577 248.070506| -2.170738 -2.203424| 0.870974 0.832999| 244.925921 246.235057|
|
||
| 60| 254.857948 255.763667| -2.420334 -2.980281| 0.169736 0.164082| 254.447131 255.274656|
|
||
| 61| 261.988479 263.259489| -1.704835 -1.779557| 0.798986 0.796861| 260.626339 261.841429|
|
||
| 62| 261.988479 263.259489| -1.704835 -1.779557| 0.798986 0.796861| 260.626339 261.841429|
|
||
| 63| 262.895268 264.548998| -1.315516 -2.601493| 0.225203 0.266347| 262.599010 263.856100|
|
||
| 64| 263.594484 264.964572| -2.331634 -1.741352| 0.408438 0.239978| 262.642156 264.546686|
|
||
| 65| 266.283921 267.523228| -1.940833 -2.063426| 0.756083 0.715286| 264.816490 266.047288|
|
||
| 66| 266.283921 267.523228| -1.940833 -2.063426| 0.756083 0.715286| 264.816490 266.047288|
|
||
| 67| 275.481914 276.966639| -1.766775 -2.029223| 0.348719 0.338494| 274.865806 276.279760|
|
||
| 68| 305.723441 306.806926| -0.537904 -0.777103| 0.519969 0.298385| 305.443748 306.575050|
|
||
| 69| 616.589358 616.957540| -0.944932 -0.947285| 0.966055 0.965843| 615.676502 616.042611|
|
||
| 70| 668.452717 668.859640| 4.147631 3.737428| 0.083522 0.094832| 668.799135 669.214069|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -1.854500 eV
|
||
UG0W0 HOMO-LUMO gap : -1.854500 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.962294 au
|
||
RPA@UG0W0 correlation energy: -0.030866 au
|
||
GM@UG0W0 total energy : -0.990028 au
|
||
GM@UG0W0 correlation energy: -0.058599 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.144829 | -3.941000 |
|
||
| 2 | 0.025644 | 0.697813 |
|
||
| 3 | 0.222377 | 6.051199 |
|
||
| 4 | 0.300810 | 8.185449 |
|
||
| 5 | 0.409898 | 11.153893 |
|
||
| 6 | 0.424593 | 11.553763 |
|
||
| 7 | 0.424593 | 11.553763 |
|
||
| 8 | 0.441051 | 12.001618 |
|
||
| 9 | 0.612701 | 16.672435 |
|
||
| 10 | 0.630640 | 17.160586 |
|
||
| 11 | 0.630640 | 17.160586 |
|
||
| 12 | 0.657149 | 17.881932 |
|
||
| 13 | 0.721290 | 19.627297 |
|
||
| 14 | 0.768660 | 20.916300 |
|
||
| 15 | 0.768660 | 20.916300 |
|
||
| 16 | 0.915969 | 24.924790 |
|
||
| 17 | 0.999415 | 27.195471 |
|
||
| 18 | 0.999415 | 27.195471 |
|
||
| 19 | 1.049071 | 28.546673 |
|
||
| 20 | 1.109184 | 30.182437 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -3.941000 eV f = 0.0000 <S**2> = 0.0199
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.135638
|
||
1A -> 4B = -0.137425
|
||
2A -> 1B = 0.951984
|
||
2A -> 3B = 0.227677
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.697813 eV f = 0.0000 <S**2> = 1.9964
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.679567
|
||
1A -> 3B = -0.212351
|
||
2A -> 2B = 0.585942
|
||
2A -> 4B = 0.375707
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 6.051199 eV f = 0.0000 <S**2> = 0.1767
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.618334
|
||
1A -> 3B = -0.194841
|
||
2A -> 2B = -0.752583
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.185449 eV f = 0.0000 <S**2> = 0.9773
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.147972
|
||
2A -> 1B = 0.258196
|
||
2A -> 3B = -0.947612
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 11.153893 eV f = 0.0000 <S**2> = 0.8696
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.312189
|
||
1A -> 3B = -0.163978
|
||
2A -> 2B = -0.281921
|
||
2A -> 4B = 0.884412
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.553763 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.119659
|
||
2A -> 5B = 0.990737
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 11.553763 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.119659
|
||
2A -> 6B = 0.990737
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 12.001618 eV f = 0.0000 <S**2> = 0.1343
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.865049
|
||
1A -> 4B = 0.363872
|
||
2A -> 1B = 0.156543
|
||
2A -> 3B = 0.118957
|
||
2A -> 7B = 0.277022
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.672435 eV f = 0.0000 <S**2> = 0.9869
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.238111
|
||
1A -> 3B = 0.926817
|
||
2A -> 4B = 0.236167
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.160586 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.634643
|
||
1A -> 6B = -0.139180
|
||
2A -> 8B = -0.744107
|
||
2A -> 9B = 0.136352
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.160586 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.139180
|
||
1A -> 6B = -0.634643
|
||
2A -> 8B = 0.136352
|
||
2A -> 9B = 0.744107
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.881932 eV f = 0.0000 <S**2> = 0.9452
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.325538
|
||
2A -> 7B = -0.935513
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 19.627297 eV f = 0.0000 <S**2> = 0.9362
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.355398
|
||
1A -> 4B = -0.888922
|
||
2A -> 3B = -0.161496
|
||
2A -> 7B = 0.178746
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 20.916300 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.755595
|
||
2A -> 8B = -0.651460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 20.916300 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.755595
|
||
2A -> 9B = 0.651460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.924790 eV f = 0.0000 <S**2> = 0.9812
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.114428
|
||
1A -> 7B = -0.801337
|
||
2A -> 10B = -0.577762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 27.195471 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.989711
|
||
2A -> 5B = -0.122281
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 27.195471 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.989711
|
||
2A -> 6B = 0.122281
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.546673 eV f = 0.0000 <S**2> = 0.9994
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.575669
|
||
2A -> 10B = 0.802873
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 30.182437 eV f = 0.0000 <S**2> = 0.9947
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.109051
|
||
1A -> 12B = 0.171604
|
||
2A -> 11B = 0.970225
|
||
|
||
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 = -0.9314284132
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.488 seconds
|
||
|
||
Total CPU time for QuAcK = 18.451 seconds
|
||
|