17478 lines
1.3 MiB
17478 lines
1.3 MiB
2080 significant shell pairs computed in 0.005867 seconds
|
||
0
|
||
Computed Electron repulsion integrals Integrals in parallel in 363.619479 seconds
|
||
|
||
******************************************************************************************
|
||
* QuAcK QuAcK QuAcK *
|
||
* __ __ __ __ __ __ __ __ __ *
|
||
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
|
||
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
|
||
*|--------------------------------------------------------------------------------------|*
|
||
******************************************************************************************
|
||
|
||
----------------------
|
||
Number of atoms 8
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of spin-up electron 15
|
||
Number of spin-down electron 13
|
||
Total number of electron 28
|
||
----------------------
|
||
|
||
----------------------
|
||
Number of core electron 0
|
||
Number of Rydberg electron 0
|
||
----------------------
|
||
|
||
------------------
|
||
Molecular geometry
|
||
------------------
|
||
Atom n. 1
|
||
Z = 6.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
Atom n. 2
|
||
Z = 6.0000000000
|
||
Atom coordinates: 0.0000000000 0.0000000000 2.7193158945
|
||
Atom n. 3
|
||
Z = 6.0000000000
|
||
Atom coordinates: 2.7193158945 0.0000000000 0.0000000000
|
||
Atom n. 4
|
||
Z = 6.0000000000
|
||
Atom coordinates: 2.7193158945 0.0000000000 2.7193158945
|
||
Atom n. 5
|
||
Z = 1.0000000000
|
||
Atom coordinates: 4.1531002388 0.0000000000 4.1531002388
|
||
Atom n. 6
|
||
Z = 1.0000000000
|
||
Atom coordinates: -1.4337843443 0.0000000000 4.1531002388
|
||
Atom n. 7
|
||
Z = 1.0000000000
|
||
Atom coordinates: -1.4337843443 0.0000000000 -1.4337843443
|
||
Atom n. 8
|
||
Z = 1.0000000000
|
||
Atom coordinates: 4.1531002388 0.0000000000 -1.4337843443
|
||
|
||
------------------
|
||
Nuclear repulsion energy = 99.4931812786
|
||
------------------
|
||
|
||
Gaussian basis set
|
||
------------------
|
||
Atom n. 1
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 0.0005310000
|
||
1235.0000000000 0.0041080000
|
||
280.8000000000 0.0210870000
|
||
79.2700000000 0.0818530000
|
||
25.5900000000 0.2348170000
|
||
8.9970000000 0.4344010000
|
||
3.3190000000 0.3461290000
|
||
0.9059000000 0.0393780000
|
||
0.3643000000 -0.0089830000
|
||
0.1285000000 0.0023850000
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 -0.0001130000
|
||
1235.0000000000 -0.0008780000
|
||
280.8000000000 -0.0045400000
|
||
79.2700000000 -0.0181330000
|
||
25.5900000000 -0.0557600000
|
||
8.9970000000 -0.1268950000
|
||
3.3190000000 -0.1703520000
|
||
0.9059000000 0.1403820000
|
||
0.3643000000 0.5986840000
|
||
0.1285000000 0.3953890000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.9059000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1285000000 1.0000000000
|
||
p-type shell with K = 5
|
||
Exponents Contraction
|
||
18.7100000000 0.0140310000
|
||
4.1330000000 0.0868660000
|
||
1.2000000000 0.2902160000
|
||
0.3827000000 0.5010080000
|
||
0.1209000000 0.3434060000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3827000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1209000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0970000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3180000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7610000000 1.0000000000
|
||
------------------
|
||
Atom n. 2
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 0.0005310000
|
||
1235.0000000000 0.0041080000
|
||
280.8000000000 0.0210870000
|
||
79.2700000000 0.0818530000
|
||
25.5900000000 0.2348170000
|
||
8.9970000000 0.4344010000
|
||
3.3190000000 0.3461290000
|
||
0.9059000000 0.0393780000
|
||
0.3643000000 -0.0089830000
|
||
0.1285000000 0.0023850000
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 -0.0001130000
|
||
1235.0000000000 -0.0008780000
|
||
280.8000000000 -0.0045400000
|
||
79.2700000000 -0.0181330000
|
||
25.5900000000 -0.0557600000
|
||
8.9970000000 -0.1268950000
|
||
3.3190000000 -0.1703520000
|
||
0.9059000000 0.1403820000
|
||
0.3643000000 0.5986840000
|
||
0.1285000000 0.3953890000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.9059000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1285000000 1.0000000000
|
||
p-type shell with K = 5
|
||
Exponents Contraction
|
||
18.7100000000 0.0140310000
|
||
4.1330000000 0.0868660000
|
||
1.2000000000 0.2902160000
|
||
0.3827000000 0.5010080000
|
||
0.1209000000 0.3434060000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3827000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1209000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0970000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3180000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7610000000 1.0000000000
|
||
------------------
|
||
Atom n. 3
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 0.0005310000
|
||
1235.0000000000 0.0041080000
|
||
280.8000000000 0.0210870000
|
||
79.2700000000 0.0818530000
|
||
25.5900000000 0.2348170000
|
||
8.9970000000 0.4344010000
|
||
3.3190000000 0.3461290000
|
||
0.9059000000 0.0393780000
|
||
0.3643000000 -0.0089830000
|
||
0.1285000000 0.0023850000
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 -0.0001130000
|
||
1235.0000000000 -0.0008780000
|
||
280.8000000000 -0.0045400000
|
||
79.2700000000 -0.0181330000
|
||
25.5900000000 -0.0557600000
|
||
8.9970000000 -0.1268950000
|
||
3.3190000000 -0.1703520000
|
||
0.9059000000 0.1403820000
|
||
0.3643000000 0.5986840000
|
||
0.1285000000 0.3953890000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.9059000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1285000000 1.0000000000
|
||
p-type shell with K = 5
|
||
Exponents Contraction
|
||
18.7100000000 0.0140310000
|
||
4.1330000000 0.0868660000
|
||
1.2000000000 0.2902160000
|
||
0.3827000000 0.5010080000
|
||
0.1209000000 0.3434060000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3827000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1209000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0970000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3180000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7610000000 1.0000000000
|
||
------------------
|
||
Atom n. 4
|
||
number of shells 10
|
||
------------------
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 0.0005310000
|
||
1235.0000000000 0.0041080000
|
||
280.8000000000 0.0210870000
|
||
79.2700000000 0.0818530000
|
||
25.5900000000 0.2348170000
|
||
8.9970000000 0.4344010000
|
||
3.3190000000 0.3461290000
|
||
0.9059000000 0.0393780000
|
||
0.3643000000 -0.0089830000
|
||
0.1285000000 0.0023850000
|
||
s-type shell with K = 10
|
||
Exponents Contraction
|
||
8236.0000000000 -0.0001130000
|
||
1235.0000000000 -0.0008780000
|
||
280.8000000000 -0.0045400000
|
||
79.2700000000 -0.0181330000
|
||
25.5900000000 -0.0557600000
|
||
8.9970000000 -0.1268950000
|
||
3.3190000000 -0.1703520000
|
||
0.9059000000 0.1403820000
|
||
0.3643000000 0.5986840000
|
||
0.1285000000 0.3953890000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.9059000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1285000000 1.0000000000
|
||
p-type shell with K = 5
|
||
Exponents Contraction
|
||
18.7100000000 0.0140310000
|
||
4.1330000000 0.0868660000
|
||
1.2000000000 0.2902160000
|
||
0.3827000000 0.5010080000
|
||
0.1209000000 0.3434060000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3827000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1209000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0970000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3180000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7610000000 1.0000000000
|
||
------------------
|
||
Atom n. 5
|
||
number of shells 6
|
||
------------------
|
||
s-type shell with K = 5
|
||
Exponents Contraction
|
||
33.8700000000 0.0060680000
|
||
5.0950000000 0.0453080000
|
||
1.1590000000 0.2028220000
|
||
0.3258000000 0.5039030000
|
||
0.1027000000 0.3834210000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3258000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1027000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
1.4070000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3880000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0570000000 1.0000000000
|
||
------------------
|
||
Atom n. 6
|
||
number of shells 6
|
||
------------------
|
||
s-type shell with K = 5
|
||
Exponents Contraction
|
||
33.8700000000 0.0060680000
|
||
5.0950000000 0.0453080000
|
||
1.1590000000 0.2028220000
|
||
0.3258000000 0.5039030000
|
||
0.1027000000 0.3834210000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3258000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1027000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
1.4070000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3880000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0570000000 1.0000000000
|
||
------------------
|
||
Atom n. 7
|
||
number of shells 6
|
||
------------------
|
||
s-type shell with K = 5
|
||
Exponents Contraction
|
||
33.8700000000 0.0060680000
|
||
5.0950000000 0.0453080000
|
||
1.1590000000 0.2028220000
|
||
0.3258000000 0.5039030000
|
||
0.1027000000 0.3834210000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3258000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1027000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
1.4070000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3880000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0570000000 1.0000000000
|
||
------------------
|
||
Atom n. 8
|
||
number of shells 6
|
||
------------------
|
||
s-type shell with K = 5
|
||
Exponents Contraction
|
||
33.8700000000 0.0060680000
|
||
5.0950000000 0.0453080000
|
||
1.1590000000 0.2028220000
|
||
0.3258000000 0.5039030000
|
||
0.1027000000 0.3834210000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3258000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.1027000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
1.4070000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.3880000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
1.0570000000 1.0000000000
|
||
------------------
|
||
Number of shells 64
|
||
------------------
|
||
|
||
------------------
|
||
Number of basis functions 200
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 300.928 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
||
|
||
************************************************
|
||
* Unrestricted Hartree-Fock calculation *
|
||
************************************************
|
||
|
||
|
||
----------------------------------------------------------
|
||
| # | E(UHF) | Ex(UHF) | Conv |
|
||
----------------------------------------------------------
|
||
| 1 | -121.2550100876 | -29.1886527977 | 1.000000 |
|
||
| 2 | -125.8811312065 | -18.9579785302 | 0.540701 |
|
||
| 3 | -153.5182902175 | -22.3599978885 | 0.060036 |
|
||
| 4 | -153.6803438076 | -22.2452072056 | 0.026338 |
|
||
| 5 | -153.6989029910 | -22.2059957738 | 0.012973 |
|
||
| 6 | -153.7029081441 | -22.1743216538 | 0.006621 |
|
||
| 7 | -153.7043754082 | -22.1562239088 | 0.004510 |
|
||
| 8 | -153.7052546103 | -22.1309824595 | 0.002123 |
|
||
| 9 | -153.7054417195 | -22.1295613291 | 0.000589 |
|
||
| 10 | -153.7054766043 | -22.1290448875 | 0.000235 |
|
||
| 11 | -153.7054791381 | -22.1296888472 | 0.000109 |
|
||
| 12 | -153.7054799855 | -22.1295129927 | 0.000070 |
|
||
| 13 | -153.7054803096 | -22.1296740433 | 0.000038 |
|
||
| 14 | -153.7054803879 | -22.1295693682 | 0.000047 |
|
||
| 15 | -153.7054799110 | -22.1302416566 | 0.000130 |
|
||
| 16 | -153.7054804170 | -22.1297774542 | 0.000039 |
|
||
| 17 | -153.7054804203 | -22.1297254664 | 0.000030 |
|
||
| 18 | -153.7054804260 | -22.1297457151 | 0.000032 |
|
||
| 19 | -153.7054804025 | -22.1297921830 | 0.000044 |
|
||
| 20 | -153.7054804183 | -22.1297618987 | 0.000037 |
|
||
| 21 | -153.7054804178 | -22.1297632457 | 0.000036 |
|
||
| 22 | -153.7054804512 | -22.1296989895 | 0.000016 |
|
||
| 23 | -153.7054804584 | -22.1296452980 | 0.000021 |
|
||
| 24 | -153.7054804596 | -22.1296491238 | 0.000020 |
|
||
| 25 | -153.7054804593 | -22.1296475338 | 0.000020 |
|
||
| 26 | -153.7054804606 | -22.1296512104 | 0.000019 |
|
||
| 27 | -153.7054804621 | -22.1296552016 | 0.000018 |
|
||
| 28 | -153.7054804710 | -22.1297455327 | 0.000016 |
|
||
| 29 | -153.7054804763 | -22.1296854654 | 0.000007 |
|
||
| 30 | -153.7054804774 | -22.1297013734 | 0.000003 |
|
||
| 31 | -153.7054804777 | -22.1296996017 | 0.000004 |
|
||
| 32 | -153.7054804779 | -22.1297010109 | 0.000003 |
|
||
| 33 | -153.7054804778 | -22.1296980101 | 0.000004 |
|
||
| 34 | -153.7054804782 | -22.1297069183 | 0.000001 |
|
||
| 35 | -153.7054804782 | -22.1297090916 | 0.000002 |
|
||
| 36 | -153.7054804782 | -22.1297094528 | 0.000002 |
|
||
| 37 | -153.7054804782 | -22.1297101186 | 0.000002 |
|
||
| 38 | -153.7054804783 | -22.1297068539 | 0.000001 |
|
||
| 39 | -153.7054804783 | -22.1297051240 | 0.000001 |
|
||
| 40 | -153.7054804783 | -22.1297063336 | 0.000001 |
|
||
| 41 | -153.7054804783 | -22.1297052548 | 0.000001 |
|
||
| 42 | -153.7054804783 | -22.1297057991 | 0.000001 |
|
||
| 43 | -153.7054804783 | -22.1297082779 | 0.000001 |
|
||
| 44 | -153.7054804783 | -22.1297089997 | 0.000001 |
|
||
| 45 | -153.7054804784 | -22.1297080549 | 0.000000 |
|
||
| 46 | -153.7054804784 | -22.1297070686 | 0.000001 |
|
||
| 47 | -153.7054804784 | -22.1297079355 | 0.000000 |
|
||
| 48 | -153.7054804784 | -22.1297075525 | 0.000001 |
|
||
| 49 | -153.7054804784 | -22.1297085245 | 0.000000 |
|
||
| 50 | -153.7054804784 | -22.1297085210 | 0.000000 |
|
||
| 51 | -153.7054804784 | -22.1297087681 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -403.2156173960 au
|
||
One-electron a energy: -211.4083272254 au
|
||
One-electron b energy: -191.8072901706 au
|
||
Kinetic energy: 153.5114468504 au
|
||
Kinetic a energy: 78.0259157278 au
|
||
Kinetic b energy: 75.4855311226 au
|
||
Potential energy: -556.7270642464 au
|
||
Potential a energy: -289.4342429533 au
|
||
Potential b energy: -267.2928212931 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 150.0169556390 au
|
||
Two-electron aa energy: 36.7925770028 au
|
||
Two-electron ab energy: 85.7148672555 au
|
||
Two-electron bb energy: 27.5095113807 au
|
||
Hartree energy: 172.1466644070 au
|
||
Hartree aa energy: 48.2879160332 au
|
||
Hartree ab energy: 85.7148672555 au
|
||
Hartree bb energy: 38.1438811184 au
|
||
Exchange energy: -22.1297087681 au
|
||
Exchange a energy: -11.4953390304 au
|
||
Exchange b energy: -10.6343697377 au
|
||
-------------------------------------------------
|
||
Electronic energy: -253.1986617570 au
|
||
Nuclear repulsion: 99.4931812786 au
|
||
UHF energy: -153.7054804784 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -7.864099 eV
|
||
UHF LUMO a energy: 4.380461 eV
|
||
UHF HOMOa-LUMOa gap: 12.244560 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -10.411570 eV
|
||
UHF LUMO b energy: 2.684550 eV
|
||
UHF HOMOb-LUMOb gap : 13.096120 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.011584
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.017409
|
||
-------------------------------------------------
|
||
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 0.49878033 0.70601424 -0.00000007 -0.49967552 0.01609265
|
||
2 -0.00102837 -0.00024186 0.00000000 -0.00075858 -0.41627271
|
||
3 0.00306385 0.00592015 -0.00000000 -0.00520733 0.00715541
|
||
4 -0.00184105 -0.00780120 0.00000000 0.02504967 0.09905391
|
||
5 0.00092680 -0.00001229 -0.00082995 0.00057466 -0.12159725
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00092680 -0.00001229 0.00082995 0.00057466 -0.12159725
|
||
8 -0.00245708 -0.00185521 0.00116479 0.00005699 0.03332718
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00245708 -0.00185521 -0.00116479 0.00005699 0.03332718
|
||
11 -0.00042770 -0.00147778 0.00010695 0.00554820 0.03875910
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00042770 -0.00147778 -0.00010695 0.00554820 0.03875910
|
||
14 0.00044962 0.00102681 -0.00006890 -0.00076533 -0.00590394
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00021765 0.00028363 0.00000000 -0.00017153 -0.00414422
|
||
17 0.00038418 0.00103429 -0.00000000 -0.00096498 0.00381926
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00044962 0.00102681 0.00006890 -0.00076533 -0.00590394
|
||
20 0.00189585 0.00688531 0.00018197 -0.00580322 -0.00041339
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00062771 0.00362526 -0.00000000 -0.00184198 -0.00394277
|
||
23 0.00139340 0.00351605 -0.00000000 -0.00416537 0.00399849
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00189585 0.00688531 -0.00018197 -0.00580322 -0.00041339
|
||
26 0.00047974 0.00001925 -0.00005884 0.00024100 -0.00998279
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00004270 -0.00049720 0.00022722 0.00042936 -0.00216334
|
||
29 0.00026698 0.00003237 -0.00012899 0.00003036 -0.00168692
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00004270 -0.00049720 -0.00022722 0.00042936 -0.00216334
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00026698 0.00003237 0.00012899 0.00003036 -0.00168692
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00047974 0.00001925 0.00005884 0.00024100 -0.00998279
|
||
36 0.49873849 0.00000007 0.70601424 0.49971727 0.01609266
|
||
37 -0.00102844 0.00000000 -0.00024186 0.00075849 -0.41627274
|
||
38 0.00306342 0.00000000 0.00592016 0.00520759 0.00715542
|
||
39 -0.00183895 -0.00000000 -0.00780120 -0.02504983 0.09905387
|
||
40 0.00092684 -0.00082995 -0.00001229 -0.00057458 -0.12159725
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00092684 -0.00082995 0.00001229 0.00057458 0.12159725
|
||
43 -0.00245708 0.00116479 -0.00185521 -0.00005720 0.03332717
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00245708 0.00116479 0.00185521 0.00005720 -0.03332717
|
||
46 -0.00042723 0.00010695 -0.00147778 -0.00554823 0.03875908
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00042723 0.00010695 0.00147778 0.00554823 -0.03875908
|
||
49 0.00044955 -0.00006890 0.00102681 0.00076536 -0.00590394
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00021763 0.00000000 -0.00028362 -0.00017154 0.00414422
|
||
52 0.00038410 0.00000000 0.00103429 0.00096502 0.00381925
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00044955 0.00006890 0.00102681 0.00076536 -0.00590394
|
||
55 0.00189536 0.00018197 0.00688531 0.00580338 -0.00041338
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00062756 -0.00000000 -0.00362526 -0.00184203 0.00394274
|
||
58 0.00139305 0.00000000 0.00351605 0.00416549 0.00399848
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00189536 -0.00018197 0.00688531 0.00580338 -0.00041338
|
||
61 0.00047976 -0.00005884 0.00001925 -0.00024096 -0.00998279
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00004273 -0.00022722 0.00049720 0.00042936 0.00216334
|
||
64 0.00026699 -0.00012899 0.00003237 -0.00003033 -0.00168692
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00004273 -0.00022722 -0.00049720 -0.00042936 -0.00216334
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00026699 -0.00012899 -0.00003237 0.00003033 0.00168692
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00047976 -0.00005884 -0.00001925 0.00024096 0.00998279
|
||
71 0.49873849 -0.00000007 -0.70601424 0.49971727 0.01609266
|
||
72 -0.00102844 0.00000000 0.00024186 0.00075849 -0.41627274
|
||
73 0.00306342 -0.00000000 -0.00592016 0.00520759 0.00715542
|
||
74 -0.00183895 0.00000000 0.00780120 -0.02504983 0.09905387
|
||
75 -0.00092684 -0.00082995 -0.00001229 0.00057458 0.12159725
|
||
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
77 0.00092684 -0.00082995 0.00001229 -0.00057458 -0.12159725
|
||
78 0.00245708 0.00116479 -0.00185521 0.00005720 -0.03332717
|
||
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
80 -0.00245708 0.00116479 0.00185521 -0.00005720 0.03332717
|
||
81 0.00042723 0.00010695 -0.00147778 0.00554823 -0.03875908
|
||
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
83 -0.00042723 0.00010695 0.00147778 -0.00554823 0.03875908
|
||
84 0.00044955 0.00006890 -0.00102681 0.00076536 -0.00590394
|
||
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
86 -0.00021763 0.00000000 0.00028362 -0.00017154 0.00414422
|
||
87 0.00038410 -0.00000000 -0.00103429 0.00096502 0.00381925
|
||
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
89 0.00044955 -0.00006890 -0.00102681 0.00076536 -0.00590394
|
||
90 0.00189536 -0.00018197 -0.00688531 0.00580338 -0.00041338
|
||
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
92 -0.00062756 0.00000000 0.00362526 -0.00184203 0.00394274
|
||
93 0.00139305 -0.00000000 -0.00351605 0.00416549 0.00399848
|
||
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
95 0.00189536 0.00018197 -0.00688531 0.00580338 -0.00041338
|
||
96 -0.00047976 -0.00005884 0.00001925 0.00024096 0.00998279
|
||
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
98 0.00004273 -0.00022722 0.00049720 -0.00042936 -0.00216334
|
||
99 -0.00026699 -0.00012899 0.00003237 0.00003033 0.00168692
|
||
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
101 -0.00004273 -0.00022722 -0.00049720 0.00042936 0.00216334
|
||
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
103 0.00026699 -0.00012899 -0.00003237 -0.00003033 -0.00168692
|
||
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
105 0.00047976 -0.00005884 -0.00001925 -0.00024096 -0.00998279
|
||
106 0.49878033 -0.70601424 0.00000007 -0.49967551 0.01609265
|
||
107 -0.00102837 0.00024186 0.00000000 -0.00075858 -0.41627271
|
||
108 0.00306385 -0.00592015 0.00000000 -0.00520733 0.00715541
|
||
109 -0.00184105 0.00780120 -0.00000000 0.02504967 0.09905391
|
||
110 -0.00092680 -0.00001229 -0.00082995 -0.00057466 0.12159725
|
||
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
112 -0.00092680 -0.00001229 0.00082995 -0.00057466 0.12159725
|
||
113 0.00245708 -0.00185521 0.00116479 -0.00005699 -0.03332718
|
||
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
115 0.00245708 -0.00185521 -0.00116479 -0.00005699 -0.03332718
|
||
116 0.00042770 -0.00147778 0.00010695 -0.00554820 -0.03875910
|
||
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
118 0.00042770 -0.00147778 -0.00010695 -0.00554820 -0.03875910
|
||
119 0.00044962 -0.00102681 0.00006890 -0.00076533 -0.00590394
|
||
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
121 0.00021765 -0.00028363 0.00000000 -0.00017153 -0.00414422
|
||
122 0.00038418 -0.00103429 0.00000000 -0.00096498 0.00381926
|
||
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
124 0.00044962 -0.00102681 -0.00006890 -0.00076533 -0.00590394
|
||
125 0.00189585 -0.00688531 -0.00018197 -0.00580322 -0.00041339
|
||
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
127 0.00062771 -0.00362526 0.00000000 -0.00184198 -0.00394277
|
||
128 0.00139340 -0.00351605 0.00000000 -0.00416537 0.00399849
|
||
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
130 0.00189585 -0.00688531 0.00018197 -0.00580322 -0.00041339
|
||
131 -0.00047974 0.00001925 -0.00005884 -0.00024100 0.00998279
|
||
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
133 -0.00004270 -0.00049720 0.00022722 -0.00042936 0.00216334
|
||
134 -0.00026698 0.00003237 -0.00012899 -0.00003036 0.00168692
|
||
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
136 -0.00004270 -0.00049720 -0.00022722 -0.00042936 0.00216334
|
||
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
138 -0.00026698 0.00003237 0.00012899 -0.00003036 0.00168692
|
||
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
140 -0.00047974 0.00001925 0.00005884 -0.00024100 0.00998279
|
||
141 0.00105159 -0.00125357 0.00000000 -0.00126020 -0.08767080
|
||
142 -0.00340751 0.01016428 -0.00000000 0.00643588 0.03504850
|
||
143 -0.00027203 0.00051659 0.00000000 0.00161300 0.03520242
|
||
144 0.00005820 -0.00017062 -0.00002914 -0.00008776 0.00186102
|
||
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
146 0.00005820 -0.00017062 0.00002914 -0.00008776 0.00186102
|
||
147 0.00094033 -0.00265391 -0.00006897 -0.00146800 -0.00131017
|
||
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
149 0.00094033 -0.00265391 0.00006897 -0.00146800 -0.00131017
|
||
150 -0.00005492 0.00010890 0.00005328 -0.00002116 -0.00066020
|
||
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
152 -0.00021772 0.00038281 0.00000000 0.00019252 0.00059491
|
||
153 0.00015022 -0.00019445 0.00000000 -0.00017712 -0.00058570
|
||
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
155 -0.00005492 0.00010890 -0.00005328 -0.00002116 -0.00066020
|
||
156 0.00105149 0.00000000 0.00125357 0.00126029 -0.08767079
|
||
157 -0.00340697 -0.00000000 -0.01016428 -0.00643617 0.03504845
|
||
158 -0.00027190 0.00000000 -0.00051659 -0.00161302 0.03520241
|
||
159 -0.00005820 -0.00002914 -0.00017062 -0.00008777 -0.00186102
|
||
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
161 0.00005820 -0.00002914 0.00017062 0.00008777 0.00186102
|
||
162 -0.00094021 -0.00006897 -0.00265391 -0.00146808 0.00131016
|
||
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
164 0.00094021 -0.00006897 0.00265391 0.00146808 -0.00131016
|
||
165 -0.00005492 -0.00005328 -0.00010890 0.00002115 -0.00066020
|
||
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
167 0.00021770 0.00000000 0.00038281 0.00019254 -0.00059491
|
||
168 0.00015021 0.00000000 0.00019445 0.00017713 -0.00058570
|
||
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
170 -0.00005492 0.00005328 -0.00010890 0.00002115 -0.00066020
|
||
171 0.00105159 0.00125357 -0.00000000 -0.00126020 -0.08767080
|
||
172 -0.00340751 -0.01016428 0.00000000 0.00643588 0.03504850
|
||
173 -0.00027203 -0.00051659 0.00000000 0.00161300 0.03520242
|
||
174 -0.00005820 -0.00017062 -0.00002914 0.00008776 -0.00186102
|
||
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
176 -0.00005820 -0.00017062 0.00002914 0.00008776 -0.00186102
|
||
177 -0.00094033 -0.00265391 -0.00006897 0.00146800 0.00131017
|
||
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
179 -0.00094033 -0.00265391 0.00006897 0.00146800 0.00131017
|
||
180 -0.00005492 -0.00010890 -0.00005328 -0.00002116 -0.00066020
|
||
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
182 -0.00021772 -0.00038281 0.00000000 0.00019252 0.00059491
|
||
183 0.00015022 0.00019445 0.00000000 -0.00017712 -0.00058570
|
||
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
185 -0.00005492 -0.00010890 0.00005328 -0.00002116 -0.00066020
|
||
186 0.00105149 -0.00000000 -0.00125357 0.00126029 -0.08767079
|
||
187 -0.00340697 0.00000000 0.01016428 -0.00643617 0.03504845
|
||
188 -0.00027190 0.00000000 0.00051659 -0.00161302 0.03520241
|
||
189 0.00005820 -0.00002914 -0.00017062 0.00008777 0.00186102
|
||
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
191 -0.00005820 -0.00002914 0.00017062 -0.00008777 -0.00186102
|
||
192 0.00094021 -0.00006897 -0.00265391 0.00146808 -0.00131016
|
||
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
194 -0.00094021 -0.00006897 0.00265391 -0.00146808 0.00131016
|
||
195 -0.00005492 0.00005328 0.00010890 0.00002115 -0.00066020
|
||
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
197 0.00021770 0.00000000 -0.00038281 0.00019254 -0.00059491
|
||
198 0.00015021 0.00000000 -0.00019445 0.00017713 -0.00058570
|
||
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
200 -0.00005492 -0.00005328 0.00010890 0.00002115 -0.00066020
|
||
6 7 8 9 10
|
||
1 -0.00000116 -0.01213057 0.00397218 -0.00051169 0.00000000
|
||
2 0.00005509 0.57711919 -0.31354451 -0.08970847 0.00000000
|
||
3 -0.00000061 -0.00638367 -0.00045423 0.00388854 0.00000000
|
||
4 -0.00000329 -0.03451267 0.05095109 -0.02667657 0.00000000
|
||
5 -0.17994135 -0.04391595 0.16797476 0.26941129 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.41583609
|
||
7 0.17993296 -0.04395030 0.16797476 0.26941129 0.00000000
|
||
8 0.02347339 -0.00294466 -0.01774200 -0.03171605 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00734656
|
||
10 -0.02347395 -0.00294018 -0.01774200 -0.03171605 0.00000000
|
||
11 0.05160142 0.02361084 -0.01304820 -0.05580095 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.04460145
|
||
13 -0.05159692 0.02362069 -0.01304820 -0.05580095 0.00000000
|
||
14 -0.01023764 0.00523338 -0.00225118 0.00186950 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00736930
|
||
16 0.00000015 0.00152625 -0.00884439 -0.00019588 0.00000000
|
||
17 -0.00000010 -0.00099812 -0.00061804 -0.00001945 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00736930
|
||
19 0.01023864 0.00523143 -0.00225118 0.00186950 0.00000000
|
||
20 -0.01021639 0.01511729 -0.00821384 0.00390952 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00835876
|
||
22 0.00000155 0.01625502 -0.02686888 0.00074741 0.00000000
|
||
23 -0.00000022 -0.00235566 -0.00372907 0.00031760 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00835876
|
||
25 0.01021928 0.01511534 -0.00821384 0.00390952 0.00000000
|
||
26 -0.00529399 0.00440207 0.00132560 0.00482607 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00532120
|
||
28 0.00041869 -0.00530038 0.00171211 0.00470442 0.00000000
|
||
29 -0.00167687 -0.00044136 0.00098324 0.00034677 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122733
|
||
31 -0.00041970 -0.00530030 0.00171211 0.00470442 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00017965
|
||
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90 0.05520239 0.00000000 0.01304485 0.11671385 -0.07199938
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91 0.00000000 0.00346259 0.00000000 0.00000000 0.00000000
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125 0.05520240 0.00000000 -0.11672027 -0.01298724 0.07199936
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55 -0.08113547 -0.41430021 0.00000000 0.17913994 0.31179073
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60 -0.08113547 -0.41430021 0.00000000 0.17913994 -0.31187544
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61 -0.07276839 0.03180466 0.00000000 0.10421832 0.10965023
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62 0.00000000 0.00000000 -0.08475949 0.00000000 0.00000000
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63 0.03391617 -0.01982365 0.00000000 -0.06182486 0.02105221
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65 0.00000000 0.00000000 0.00174857 0.00000000 0.00000000
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66 -0.03391617 0.01982365 0.00000000 0.06182486 0.02104162
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147 -0.50652264 2.54885476 3.31346725 -0.39752336 2.45160943
|
||
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
149 0.50652264 2.54885476 3.31428624 0.39063641 2.45160943
|
||
150 0.11548862 -0.28924327 -0.10771084 0.02166711 0.03406067
|
||
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
152 0.00000000 -0.45342966 -0.38815527 0.00040334 -0.01784807
|
||
153 0.00000000 0.05188305 0.18599300 -0.00019327 -0.01625246
|
||
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
155 -0.11548862 -0.28924327 -0.10775563 -0.02144321 0.03406067
|
||
156 0.00000000 -0.47230622 -0.00029939 -0.28811776 -0.21707459
|
||
157 -0.00000000 -6.93873628 0.01160653 11.16970975 10.29495550
|
||
158 -0.00000000 -0.36556360 0.00070506 0.67852696 0.60075815
|
||
159 -0.01501269 -0.23162631 0.04942117 0.13924541 -0.07843240
|
||
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
161 -0.01501269 0.23162631 0.04913169 -0.13934781 0.07843240
|
||
162 -0.50652265 -2.54885477 -0.39063641 3.31428624 2.45160943
|
||
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
164 -0.50652265 2.54885477 -0.39752336 -3.31346726 -2.45160943
|
||
165 -0.11548862 -0.28924327 -0.02144321 0.10775563 -0.03406067
|
||
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
167 0.00000000 0.45342966 -0.00040334 -0.38815527 -0.01784807
|
||
168 0.00000000 0.05188305 -0.00019327 -0.18599300 0.01625246
|
||
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
170 0.11548862 -0.28924327 0.02166711 0.10771084 -0.03406067
|
||
171 -0.00000000 -0.47230622 -0.28811776 0.00029939 0.21707459
|
||
172 -0.00000000 -6.93873624 11.16970973 -0.01160653 -10.29495548
|
||
173 0.00000000 -0.36556359 0.67852696 -0.00070506 -0.60075815
|
||
174 0.01501269 -0.23162631 0.13934781 0.04913169 0.07843240
|
||
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
176 -0.01501269 -0.23162631 0.13924541 -0.04942117 0.07843240
|
||
177 0.50652264 -2.54885476 3.31346725 -0.39752336 -2.45160943
|
||
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
179 -0.50652264 -2.54885476 3.31428623 0.39063641 -2.45160943
|
||
180 0.11548862 -0.28924327 0.10771084 -0.02166711 0.03406067
|
||
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
182 0.00000000 -0.45342966 0.38815527 -0.00040334 -0.01784807
|
||
183 0.00000000 0.05188305 -0.18599300 0.00019327 -0.01625246
|
||
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
185 -0.11548862 -0.28924327 0.10775563 0.02144321 0.03406067
|
||
186 0.00000000 -0.47230622 0.00029939 0.28811776 -0.21707459
|
||
187 0.00000000 -6.93873628 -0.01160653 -11.16970975 10.29495550
|
||
188 0.00000000 -0.36556360 -0.00070506 -0.67852696 0.60075815
|
||
189 0.01501269 0.23162631 0.04942117 0.13924541 0.07843240
|
||
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
191 0.01501269 -0.23162631 0.04913169 -0.13934781 -0.07843240
|
||
192 0.50652265 2.54885477 -0.39063641 3.31428624 -2.45160943
|
||
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
194 0.50652265 -2.54885477 -0.39752336 -3.31346726 2.45160943
|
||
195 -0.11548862 -0.28924327 0.02144321 -0.10775563 -0.03406067
|
||
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
197 0.00000000 0.45342966 0.00040334 0.38815527 -0.01784807
|
||
198 0.00000000 0.05188305 0.00019327 0.18599300 0.01625246
|
||
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
200 0.11548862 -0.28924327 -0.02166711 -0.10771084 -0.03406067
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49903942 -0.70641442 -0.00000010 0.49983631 0.01797785
|
||
2 -0.00165478 0.00103422 0.00000000 -0.00018245 -0.40154019
|
||
3 0.00249656 -0.00482778 -0.00000000 0.00395646 0.00610928
|
||
4 -0.00167290 0.00824398 0.00000000 -0.02147376 0.09563989
|
||
5 0.00081573 0.00007569 -0.00084839 -0.00050582 -0.13199199
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00081573 0.00007569 0.00084839 -0.00050582 -0.13199199
|
||
8 -0.00225661 0.00133167 0.00115661 -0.00010569 0.04190319
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00225661 0.00133167 -0.00115661 -0.00010569 0.04190319
|
||
11 -0.00045738 0.00160954 0.00003847 -0.00460191 0.03820356
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00045738 0.00160954 -0.00003847 -0.00460191 0.03820356
|
||
14 0.00085225 -0.00159843 -0.00002944 0.00114980 -0.00900745
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00022351 -0.00032133 0.00000000 0.00018982 -0.00399936
|
||
17 0.00002160 -0.00044019 0.00000000 0.00045862 0.00924312
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00085225 -0.00159843 0.00002944 0.00114980 -0.00900745
|
||
20 0.00199968 -0.00640190 0.00034768 0.00496940 -0.00928611
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00067298 -0.00301645 -0.00000000 0.00098407 -0.00978067
|
||
23 0.00149839 -0.00358359 -0.00000000 0.00372838 0.01320870
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00199968 -0.00640190 -0.00034768 0.00496940 -0.00928611
|
||
26 0.00035533 -0.00001258 0.00004951 0.00000665 -0.00994361
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00001698 0.00056342 0.00020905 -0.00049046 -0.00160141
|
||
29 0.00024588 -0.00003181 -0.00011545 -0.00000845 -0.00121287
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00001698 0.00056342 -0.00020905 -0.00049046 -0.00160141
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00024588 -0.00003181 0.00011545 -0.00000845 -0.00121287
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00035533 -0.00001258 -0.00004951 0.00000665 -0.00994361
|
||
36 0.49899398 -0.00000010 0.70641442 -0.49988167 0.01797785
|
||
37 -0.00165477 0.00000000 -0.00103422 0.00018260 -0.40153999
|
||
38 0.00249620 -0.00000000 0.00482778 -0.00395668 0.00610928
|
||
39 -0.00167095 0.00000000 -0.00824398 0.02147391 0.09564003
|
||
40 0.00081577 0.00084839 -0.00007569 0.00050574 -0.13199197
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00081577 0.00084839 0.00007569 -0.00050574 0.13199197
|
||
43 -0.00225660 -0.00115661 -0.00133167 0.00010589 0.04190323
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00225660 -0.00115661 0.00133167 -0.00010589 -0.04190323
|
||
46 -0.00045696 -0.00003847 -0.00160954 0.00460195 0.03820362
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00045696 -0.00003847 0.00160954 -0.00460195 -0.03820362
|
||
49 0.00085215 0.00002944 0.00159843 -0.00114988 -0.00900745
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00022349 0.00000000 -0.00032133 0.00018984 0.00399936
|
||
52 0.00002156 0.00000000 0.00044019 -0.00045863 0.00924312
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00085215 -0.00002944 0.00159843 -0.00114988 -0.00900745
|
||
55 0.00199923 -0.00034768 0.00640190 -0.00496958 -0.00928612
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00067289 0.00000000 -0.00301645 0.00098413 0.00978070
|
||
58 0.00149805 -0.00000000 0.00358359 -0.00372852 0.01320870
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00199923 0.00034768 0.00640190 -0.00496958 -0.00928612
|
||
61 0.00035533 -0.00004951 0.00001258 -0.00000668 -0.00994361
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00001694 0.00020905 0.00056342 -0.00049046 0.00160141
|
||
64 0.00024588 0.00011545 0.00003181 0.00000843 -0.00121287
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00001694 0.00020905 -0.00056342 0.00049046 -0.00160141
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00024588 0.00011545 -0.00003181 -0.00000843 0.00121287
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00035533 -0.00004951 -0.00001258 0.00000668 0.00994361
|
||
71 0.49899398 0.00000009 -0.70641442 -0.49988167 0.01797785
|
||
72 -0.00165477 -0.00000000 0.00103422 0.00018260 -0.40153999
|
||
73 0.00249620 0.00000000 -0.00482778 -0.00395668 0.00610928
|
||
74 -0.00167095 -0.00000000 0.00824398 0.02147391 0.09564003
|
||
75 -0.00081577 0.00084839 -0.00007569 -0.00050574 0.13199197
|
||
76 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
77 0.00081577 0.00084839 0.00007569 0.00050574 -0.13199197
|
||
78 0.00225660 -0.00115661 -0.00133167 -0.00010589 -0.04190323
|
||
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
80 -0.00225660 -0.00115661 0.00133167 0.00010589 0.04190323
|
||
81 0.00045696 -0.00003847 -0.00160954 -0.00460195 -0.03820362
|
||
82 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
83 -0.00045696 -0.00003847 0.00160954 0.00460195 0.03820362
|
||
84 0.00085215 -0.00002944 -0.00159843 -0.00114988 -0.00900745
|
||
85 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
86 -0.00022349 0.00000000 0.00032133 0.00018984 0.00399936
|
||
87 0.00002156 0.00000000 -0.00044019 -0.00045863 0.00924312
|
||
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
89 0.00085215 0.00002944 -0.00159843 -0.00114988 -0.00900745
|
||
90 0.00199923 0.00034768 -0.00640190 -0.00496958 -0.00928612
|
||
91 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
92 -0.00067289 -0.00000000 0.00301645 0.00098413 0.00978070
|
||
93 0.00149805 0.00000000 -0.00358359 -0.00372852 0.01320870
|
||
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
95 0.00199923 -0.00034768 -0.00640190 -0.00496958 -0.00928612
|
||
96 -0.00035533 -0.00004951 0.00001258 0.00000668 0.00994361
|
||
97 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
98 -0.00001694 0.00020905 0.00056342 0.00049046 -0.00160141
|
||
99 -0.00024588 0.00011545 0.00003181 -0.00000843 0.00121287
|
||
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
101 0.00001694 0.00020905 -0.00056342 -0.00049046 0.00160141
|
||
102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
103 0.00024588 0.00011545 -0.00003181 0.00000843 -0.00121287
|
||
104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
105 0.00035533 -0.00004951 -0.00001258 -0.00000668 -0.00994361
|
||
106 0.49903942 0.70641442 0.00000010 0.49983631 0.01797785
|
||
107 -0.00165478 -0.00103422 -0.00000000 -0.00018245 -0.40154019
|
||
108 0.00249656 0.00482778 0.00000000 0.00395646 0.00610928
|
||
109 -0.00167290 -0.00824398 -0.00000000 -0.02147376 0.09563989
|
||
110 -0.00081573 0.00007569 -0.00084839 0.00050582 0.13199199
|
||
111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
112 -0.00081573 0.00007569 0.00084839 0.00050582 0.13199199
|
||
113 0.00225661 0.00133167 0.00115661 0.00010569 -0.04190319
|
||
114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
115 0.00225661 0.00133167 -0.00115661 0.00010569 -0.04190319
|
||
116 0.00045738 0.00160954 0.00003847 0.00460191 -0.03820356
|
||
117 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
118 0.00045738 0.00160954 -0.00003847 0.00460191 -0.03820356
|
||
119 0.00085225 0.00159843 0.00002944 0.00114980 -0.00900745
|
||
120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
121 0.00022351 0.00032133 0.00000000 0.00018982 -0.00399936
|
||
122 0.00002160 0.00044019 0.00000000 0.00045862 0.00924312
|
||
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
124 0.00085225 0.00159843 -0.00002944 0.00114980 -0.00900745
|
||
125 0.00199968 0.00640190 -0.00034768 0.00496940 -0.00928611
|
||
126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
127 0.00067298 0.00301645 0.00000000 0.00098407 -0.00978067
|
||
128 0.00149839 0.00358359 0.00000000 0.00372838 0.01320870
|
||
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
130 0.00199968 0.00640190 0.00034768 0.00496940 -0.00928611
|
||
131 -0.00035533 -0.00001258 0.00004951 -0.00000665 0.00994361
|
||
132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
133 0.00001698 0.00056342 0.00020905 0.00049046 0.00160141
|
||
134 -0.00024588 -0.00003181 -0.00011545 0.00000845 0.00121287
|
||
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
136 0.00001698 0.00056342 -0.00020905 0.00049046 0.00160141
|
||
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
138 -0.00024588 -0.00003181 0.00011545 0.00000845 0.00121287
|
||
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
140 -0.00035533 -0.00001258 -0.00004951 -0.00000665 0.00994361
|
||
141 0.00093961 0.00095982 0.00000000 0.00092685 -0.08636858
|
||
142 -0.00341227 -0.00857377 -0.00000000 -0.00474725 0.04862995
|
||
143 -0.00028220 -0.00048018 0.00000000 -0.00124487 0.03139966
|
||
144 0.00010229 0.00023437 -0.00003775 0.00014107 0.00150900
|
||
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
146 0.00010229 0.00023437 0.00003775 0.00014107 0.00150900
|
||
147 0.00098571 0.00229407 -0.00002095 0.00113730 -0.00670950
|
||
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
149 0.00098571 0.00229407 0.00002095 0.00113730 -0.00670950
|
||
150 -0.00009230 -0.00015750 0.00005520 -0.00002472 -0.00021586
|
||
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
152 -0.00025365 -0.00041850 0.00000000 -0.00022954 0.00136446
|
||
153 0.00014653 0.00015983 0.00000000 0.00013905 -0.00053529
|
||
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
155 -0.00009230 -0.00015750 -0.00005520 -0.00002472 -0.00021586
|
||
156 0.00093953 -0.00000000 0.00095982 -0.00092693 -0.08636855
|
||
157 -0.00341184 0.00000000 -0.00857377 0.00474756 0.04863000
|
||
158 -0.00028209 0.00000000 -0.00048018 0.00124489 0.03139967
|
||
159 -0.00010228 0.00003775 -0.00023437 0.00014108 -0.00150900
|
||
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
161 0.00010228 0.00003775 0.00023437 -0.00014108 0.00150900
|
||
162 -0.00098560 0.00002095 -0.00229407 0.00113739 0.00670952
|
||
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
164 0.00098560 0.00002095 0.00229407 -0.00113739 -0.00670952
|
||
165 -0.00009230 0.00005520 -0.00015750 0.00002473 -0.00021586
|
||
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
167 0.00025362 0.00000000 0.00041850 -0.00022957 -0.00136446
|
||
168 0.00014652 0.00000000 0.00015983 -0.00013906 -0.00053529
|
||
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
170 -0.00009230 -0.00005520 -0.00015750 0.00002473 -0.00021586
|
||
171 0.00093961 -0.00095982 -0.00000000 0.00092685 -0.08636858
|
||
172 -0.00341227 0.00857377 0.00000000 -0.00474725 0.04862995
|
||
173 -0.00028220 0.00048018 0.00000000 -0.00124487 0.03139966
|
||
174 -0.00010229 0.00023437 -0.00003775 -0.00014107 -0.00150900
|
||
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
176 -0.00010229 0.00023437 0.00003775 -0.00014107 -0.00150900
|
||
177 -0.00098571 0.00229407 -0.00002095 -0.00113730 0.00670950
|
||
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
179 -0.00098571 0.00229407 0.00002095 -0.00113730 0.00670950
|
||
180 -0.00009230 0.00015750 -0.00005520 -0.00002472 -0.00021586
|
||
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
182 -0.00025365 0.00041850 0.00000000 -0.00022954 0.00136446
|
||
183 0.00014653 -0.00015983 0.00000000 0.00013905 -0.00053529
|
||
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
185 -0.00009230 0.00015750 0.00005520 -0.00002472 -0.00021586
|
||
186 0.00093953 0.00000000 -0.00095982 -0.00092694 -0.08636855
|
||
187 -0.00341184 -0.00000000 0.00857377 0.00474756 0.04863000
|
||
188 -0.00028209 0.00000000 0.00048018 0.00124489 0.03139967
|
||
189 0.00010228 0.00003775 -0.00023437 -0.00014108 0.00150900
|
||
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
191 -0.00010228 0.00003775 0.00023437 0.00014108 -0.00150900
|
||
192 0.00098560 0.00002095 -0.00229407 -0.00113739 -0.00670952
|
||
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
194 -0.00098560 0.00002095 0.00229407 0.00113739 0.00670952
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16 17 18 19 20
|
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5 -0.14169217 -0.15670496 -0.10439865 0.06386046 0.00000000
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29 -0.00491248 -0.00512054 -0.00861286 -0.00408099 0.00000000
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31 -0.01838537 -0.02281515 -0.01469926 0.01773855 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.05586043
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33 -0.00491248 -0.00511696 0.00861498 -0.00408099 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03284693
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36 0.00343995 -0.00000187 -0.00898677 -0.00085955 0.00000000
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37 0.12890469 -0.00004741 -0.22832953 0.14788111 0.00000000
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38 -0.04457058 0.00001802 0.08679494 0.07009720 0.00000000
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39 1.25637019 -0.00041808 -2.01340012 -6.66540448 0.00000000
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40 -0.14169213 0.10446371 0.15666154 -0.06386055 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.39551775
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42 0.14169213 0.10439864 -0.15670491 0.06386055 0.00000000
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43 0.03916742 -0.12474899 -0.05490668 -0.13796467 0.00000000
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46 -0.35480707 0.32256102 1.03943112 -3.51658528 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 1.01695846
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48 0.35480707 0.32212936 -1.03956498 3.51658528 0.00000000
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49 -0.00093140 -0.00633868 0.00417099 0.01374722 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 -0.01152724
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51 0.00146850 0.00000374 0.01799253 -0.01063796 0.00000000
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52 -0.01023556 0.00000365 0.01759702 0.00966931 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.01152724
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54 -0.00093140 0.00634041 0.00416835 0.01374722 0.00000000
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55 -0.05262705 0.01229516 0.11754674 -0.06910520 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.04447905
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57 -0.03204389 0.00000501 0.02413000 0.11117930 0.00000000
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58 -0.06974970 0.00002799 0.13479033 0.17896037 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447905
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60 -0.05262705 -0.01224634 0.11755184 -0.06910520 0.00000000
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61 -0.02411792 0.03309941 0.03050742 -0.03913397 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.03284698
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63 0.01838536 0.01469926 -0.02281515 0.01773856 0.00000000
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64 -0.00491249 0.00861498 0.00511696 0.00408099 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00262920
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66 -0.01838536 0.01470873 0.02280905 -0.01773856 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.05586053
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68 0.00491249 0.00861286 -0.00512054 -0.00408099 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.03284698
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70 0.02411792 0.03308674 -0.03052117 0.03913397 0.00000000
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71 0.00343995 0.00000187 0.00898677 -0.00085955 0.00000000
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72 0.12890469 0.00004741 0.22832953 0.14788111 0.00000000
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73 -0.04457058 -0.00001802 -0.08679494 0.07009720 0.00000000
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74 1.25637019 0.00041804 2.01340013 -6.66540448 0.00000000
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75 0.14169213 0.10446371 0.15666154 0.06386055 0.00000000
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76 0.00000000 0.00000000 0.00000000 0.00000000 0.39551775
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77 -0.14169213 0.10439864 -0.15670491 -0.06386055 0.00000000
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78 -0.03916742 -0.12474899 -0.05490668 0.13796467 0.00000000
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79 0.00000000 0.00000000 0.00000000 0.00000000 -0.22016249
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80 0.03916742 -0.12472618 0.05495848 -0.13796467 0.00000000
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81 0.35480707 0.32256104 1.03943111 3.51658528 0.00000000
|
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82 0.00000000 0.00000000 0.00000000 0.00000000 1.01695846
|
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83 -0.35480707 0.32212934 -1.03956498 -3.51658528 0.00000000
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84 -0.00093140 0.00633868 -0.00417099 0.01374722 0.00000000
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85 0.00000000 0.00000000 0.00000000 0.00000000 0.01152724
|
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86 0.00146850 -0.00000374 -0.01799253 -0.01063796 0.00000000
|
||
87 -0.01023556 -0.00000365 -0.01759702 0.00966931 0.00000000
|
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88 0.00000000 0.00000000 0.00000000 0.00000000 -0.01152724
|
||
89 -0.00093140 -0.00634041 -0.00416835 0.01374722 0.00000000
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90 -0.05262705 -0.01229516 -0.11754674 -0.06910520 0.00000000
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91 0.00000000 0.00000000 0.00000000 0.00000000 -0.04447905
|
||
92 -0.03204389 -0.00000501 -0.02413000 0.11117930 0.00000000
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||
93 -0.06974970 -0.00002799 -0.13479033 0.17896037 0.00000000
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94 0.00000000 0.00000000 0.00000000 0.00000000 0.04447905
|
||
95 -0.05262705 0.01224634 -0.11755184 -0.06910520 0.00000000
|
||
96 0.02411792 0.03309941 0.03050742 0.03913397 0.00000000
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97 0.00000000 0.00000000 0.00000000 0.00000000 0.03284698
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||
98 -0.01838536 0.01469926 -0.02281515 -0.01773856 0.00000000
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99 0.00491249 0.00861498 0.00511696 -0.00408099 0.00000000
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100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00262920
|
||
101 0.01838536 0.01470873 0.02280905 0.01773856 0.00000000
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102 0.00000000 0.00000000 0.00000000 0.00000000 0.05586053
|
||
103 -0.00491249 0.00861286 -0.00512054 0.00408099 0.00000000
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104 0.00000000 0.00000000 0.00000000 0.00000000 0.03284698
|
||
105 -0.02411792 0.03308674 -0.03052117 -0.03913397 0.00000000
|
||
106 0.00343995 -0.00898677 0.00000187 0.00085955 0.00000000
|
||
107 0.12890477 -0.22832947 0.00004741 -0.14788104 0.00000000
|
||
108 -0.04457054 0.08679492 -0.00001802 -0.07009726 0.00000000
|
||
109 1.25636692 -2.01339984 0.00041806 6.66540540 -0.00000000
|
||
110 0.14169217 -0.15670496 -0.10439865 -0.06386046 0.00000000
|
||
111 0.00000000 0.00000000 0.00000000 0.00000000 -0.39551768
|
||
112 0.14169217 -0.15666159 0.10446372 -0.06386046 0.00000000
|
||
113 -0.03916733 0.05495848 0.12472617 -0.13796469 0.00000000
|
||
114 0.00000000 0.00000000 0.00000000 0.00000000 0.22016210
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31 32 33 34 35
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132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
133 -1.38091088 -0.23829417 0.45970264 -0.62251463 0.14403297
|
||
134 1.62810322 -0.79860589 0.09302435 0.62091186 0.25499651
|
||
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
136 1.38091088 -0.23829417 0.46093925 0.62159954 0.14403297
|
||
137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
138 -1.62810322 -0.79860589 0.09178984 -0.62109556 0.25499651
|
||
139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
140 -3.28995409 -1.16243831 -0.09554503 -0.57362782 0.27273847
|
||
141 0.00000000 -0.47344369 0.28717262 -0.00028544 0.21682518
|
||
142 0.00000000 -6.93541864 -11.16566355 0.01109829 -10.29474855
|
||
143 0.00000000 -0.36506668 -0.67809321 0.00067400 -0.60067121
|
||
144 -0.01499281 0.23171706 0.13942442 0.04911947 -0.07840612
|
||
145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
146 0.01499281 0.23171706 0.13932650 -0.04939654 -0.07840612
|
||
147 -0.50629305 2.54788493 3.31242011 -0.39737239 2.45157969
|
||
148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
149 0.50629305 2.54788493 3.31320351 0.39078675 2.45157969
|
||
150 0.11535973 -0.28928061 -0.10776788 0.02167225 0.03402692
|
||
151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
152 0.00000000 -0.45320781 -0.38801912 0.00038568 -0.01784744
|
||
153 0.00000000 0.05169365 0.18583613 -0.00018471 -0.01627914
|
||
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
155 -0.11535973 -0.28928061 -0.10781075 -0.02145797 0.03402692
|
||
156 0.00000000 -0.47344369 -0.00028544 -0.28717261 -0.21682517
|
||
157 -0.00000000 -6.93541868 0.01109829 11.16566356 10.29474857
|
||
158 -0.00000000 -0.36506669 0.00067400 0.67809322 0.60067121
|
||
159 -0.01499280 -0.23171706 0.04939654 0.13932650 -0.07840611
|
||
160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
161 -0.01499280 0.23171706 0.04911947 -0.13942442 0.07840611
|
||
162 -0.50629306 -2.54788494 -0.39078675 3.31320352 2.45157970
|
||
163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
164 -0.50629306 2.54788494 -0.39737239 -3.31242011 -2.45157970
|
||
165 -0.11535973 -0.28928061 -0.02145797 0.10781075 -0.03402692
|
||
166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
167 0.00000000 0.45320782 -0.00038568 -0.38801913 -0.01784744
|
||
168 0.00000000 0.05169365 -0.00018471 -0.18583613 0.01627914
|
||
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
170 0.11535973 -0.28928061 0.02167225 0.10776788 -0.03402692
|
||
171 0.00000000 -0.47344369 -0.28717262 0.00028544 0.21682518
|
||
172 -0.00000000 -6.93541864 11.16566355 -0.01109829 -10.29474855
|
||
173 0.00000000 -0.36506668 0.67809321 -0.00067400 -0.60067121
|
||
174 0.01499281 -0.23171706 0.13942442 0.04911947 0.07840612
|
||
175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
176 -0.01499281 -0.23171706 0.13932650 -0.04939654 0.07840612
|
||
177 0.50629305 -2.54788493 3.31242011 -0.39737239 -2.45157969
|
||
178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
179 -0.50629305 -2.54788493 3.31320351 0.39078675 -2.45157969
|
||
180 0.11535973 -0.28928061 0.10776788 -0.02167225 0.03402692
|
||
181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
182 0.00000000 -0.45320781 0.38801912 -0.00038568 -0.01784744
|
||
183 0.00000000 0.05169365 -0.18583613 0.00018471 -0.01627914
|
||
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
185 -0.11535973 -0.28928061 0.10781075 0.02145797 0.03402692
|
||
186 0.00000000 -0.47344369 0.00028544 0.28717261 -0.21682517
|
||
187 0.00000000 -6.93541868 -0.01109829 -11.16566356 10.29474857
|
||
188 0.00000000 -0.36506669 -0.00067400 -0.67809321 0.60067121
|
||
189 0.01499280 0.23171706 0.04939654 0.13932650 0.07840611
|
||
190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
191 0.01499280 -0.23171706 0.04911947 -0.13942442 -0.07840611
|
||
192 0.50629306 2.54788494 -0.39078675 3.31320352 -2.45157970
|
||
193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
194 0.50629306 -2.54788494 -0.39737239 -3.31242011 2.45157970
|
||
195 -0.11535973 -0.28928061 0.02145797 -0.10781075 -0.03402692
|
||
196 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
197 0.00000000 0.45320782 0.00038568 0.38801913 -0.01784744
|
||
198 0.00000000 0.05169365 0.00018471 0.18583613 0.01627914
|
||
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
200 0.11535973 -0.28928061 -0.02167225 -0.10776788 -0.03402692
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -11.24648063
|
||
2 -11.24556108
|
||
3 -11.24556092
|
||
4 -11.24454773
|
||
5 -1.18965073
|
||
6 -0.89547848
|
||
7 -0.89547846
|
||
8 -0.71570366
|
||
9 -0.70574263
|
||
10 -0.56448765
|
||
11 -0.55029992
|
||
12 -0.51565769
|
||
13 -0.51565764
|
||
14 -0.28900040
|
||
15 -0.28900032
|
||
16 0.16097898
|
||
17 0.16940463
|
||
18 0.17380338
|
||
19 0.17380339
|
||
20 0.17997405
|
||
21 0.29591449
|
||
22 0.29709326
|
||
23 0.29709326
|
||
24 0.36624176
|
||
25 0.38163554
|
||
26 0.42579142
|
||
27 0.45949086
|
||
28 0.45949087
|
||
29 0.47048927
|
||
30 0.47048929
|
||
31 0.48751162
|
||
32 0.51108414
|
||
33 0.56080684
|
||
34 0.58177599
|
||
35 0.59448333
|
||
36 0.59448334
|
||
37 0.60538824
|
||
38 0.64532521
|
||
39 0.64532521
|
||
40 0.71879092
|
||
41 0.72513229
|
||
42 0.75949143
|
||
43 0.84689523
|
||
44 0.84689524
|
||
45 0.89125585
|
||
46 0.89125587
|
||
47 0.93580032
|
||
48 1.04566051
|
||
49 1.07168317
|
||
50 1.08547616
|
||
51 1.09786041
|
||
52 1.16343959
|
||
53 1.16343960
|
||
54 1.17152431
|
||
55 1.19756835
|
||
56 1.19756836
|
||
57 1.20223472
|
||
58 1.27410631
|
||
59 1.27410631
|
||
60 1.35076963
|
||
61 1.35274538
|
||
62 1.35274538
|
||
63 1.38039027
|
||
64 1.45858202
|
||
65 1.49845521
|
||
66 1.50581777
|
||
67 1.51742500
|
||
68 1.51742500
|
||
69 1.52890536
|
||
70 1.52890538
|
||
71 1.61121224
|
||
72 1.64627513
|
||
73 1.79965456
|
||
74 1.80286658
|
||
75 1.82749780
|
||
76 1.85959747
|
||
77 1.89377470
|
||
78 1.89377470
|
||
79 2.07942289
|
||
80 2.07942292
|
||
81 2.08723237
|
||
82 2.24364069
|
||
83 2.39491721
|
||
84 2.39491723
|
||
85 2.62755544
|
||
86 2.64489771
|
||
87 2.66264281
|
||
88 2.66367621
|
||
89 2.68390092
|
||
90 2.68390095
|
||
91 2.69521243
|
||
92 2.75168417
|
||
93 2.79886863
|
||
94 2.84585586
|
||
95 2.84585586
|
||
96 2.92765225
|
||
97 2.92765225
|
||
98 3.03797157
|
||
99 3.03797158
|
||
100 3.05268900
|
||
101 3.10597085
|
||
102 3.17778999
|
||
103 3.20507159
|
||
104 3.20820690
|
||
105 3.20820690
|
||
106 3.23095923
|
||
107 3.30131115
|
||
108 3.30131117
|
||
109 3.32052390
|
||
110 3.37343486
|
||
111 3.38697013
|
||
112 3.38697014
|
||
113 3.42063745
|
||
114 3.44303795
|
||
115 3.44303797
|
||
116 3.45804588
|
||
117 3.46017441
|
||
118 3.48276433
|
||
119 3.48276434
|
||
120 3.54710938
|
||
121 3.61017754
|
||
122 3.62025106
|
||
123 3.68242638
|
||
124 3.68242640
|
||
125 3.80467070
|
||
126 3.80789084
|
||
127 3.80789085
|
||
128 3.83836790
|
||
129 3.84022198
|
||
130 3.87808525
|
||
131 3.87808526
|
||
132 3.88102199
|
||
133 3.91275947
|
||
134 3.91275947
|
||
135 3.91973450
|
||
136 3.92643475
|
||
137 4.07664679
|
||
138 4.08107282
|
||
139 4.08107283
|
||
140 4.13735930
|
||
141 4.16454144
|
||
142 4.16454147
|
||
143 4.16783388
|
||
144 4.23950525
|
||
145 4.23950525
|
||
146 4.28138090
|
||
147 4.28567601
|
||
148 4.31406454
|
||
149 4.32924976
|
||
150 4.32924979
|
||
151 4.49960873
|
||
152 4.56382260
|
||
153 4.64918371
|
||
154 4.65867108
|
||
155 4.65867109
|
||
156 4.68914967
|
||
157 4.68914967
|
||
158 4.76752674
|
||
159 4.77482823
|
||
160 4.98216757
|
||
161 5.01401526
|
||
162 5.01401526
|
||
163 5.02290701
|
||
164 5.11929510
|
||
165 5.15396465
|
||
166 5.17339790
|
||
167 5.17339792
|
||
168 5.27284568
|
||
169 5.28887045
|
||
170 5.36336958
|
||
171 5.43812006
|
||
172 5.43812009
|
||
173 5.47293506
|
||
174 5.48268430
|
||
175 5.48268432
|
||
176 5.55865635
|
||
177 5.60529559
|
||
178 6.06653189
|
||
179 6.06653190
|
||
180 6.08164256
|
||
181 6.11852648
|
||
182 6.59651023
|
||
183 6.68703684
|
||
184 6.70418297
|
||
185 6.70418298
|
||
186 7.29318915
|
||
187 7.29318918
|
||
188 8.00699585
|
||
189 8.20726664
|
||
190 8.39600992
|
||
191 8.39600993
|
||
192 8.69090778
|
||
193 8.69090785
|
||
194 8.92015618
|
||
195 9.90183428
|
||
196 9.99245679
|
||
197 11.97868924
|
||
198 17.61160299
|
||
199 17.61160305
|
||
200 30.83265626
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -11.23580087
|
||
2 -11.23483990
|
||
3 -11.23483973
|
||
4 -11.23396924
|
||
5 -1.14252831
|
||
6 -0.84187642
|
||
7 -0.84187629
|
||
8 -0.69314773
|
||
9 -0.68840148
|
||
10 -0.53350393
|
||
11 -0.50499983
|
||
12 -0.50499982
|
||
13 -0.38261814
|
||
14 0.09865541
|
||
15 0.09865556
|
||
16 0.16429114
|
||
17 0.17850350
|
||
18 0.17850351
|
||
19 0.18438844
|
||
20 0.30111613
|
||
21 0.30465232
|
||
22 0.30465234
|
||
23 0.30924672
|
||
24 0.37079079
|
||
25 0.41254120
|
||
26 0.43007924
|
||
27 0.49806561
|
||
28 0.49806564
|
||
29 0.50898807
|
||
30 0.51264404
|
||
31 0.51832650
|
||
32 0.51832659
|
||
33 0.59203316
|
||
34 0.61016601
|
||
35 0.61016602
|
||
36 0.61998484
|
||
37 0.63616342
|
||
38 0.65460613
|
||
39 0.65460616
|
||
40 0.72882556
|
||
41 0.76153917
|
||
42 0.82587551
|
||
43 0.85250010
|
||
44 0.85250010
|
||
45 0.91875985
|
||
46 0.91875986
|
||
47 0.95184651
|
||
48 1.06687323
|
||
49 1.08521428
|
||
50 1.10032015
|
||
51 1.10140678
|
||
52 1.17208785
|
||
53 1.17208787
|
||
54 1.18484825
|
||
55 1.21852465
|
||
56 1.23219800
|
||
57 1.23219803
|
||
58 1.28148670
|
||
59 1.28148672
|
||
60 1.35452907
|
||
61 1.37109826
|
||
62 1.37109829
|
||
63 1.38245778
|
||
64 1.48320669
|
||
65 1.50976986
|
||
66 1.51236308
|
||
67 1.53489122
|
||
68 1.53489127
|
||
69 1.54262843
|
||
70 1.54262847
|
||
71 1.62656803
|
||
72 1.67813032
|
||
73 1.80571141
|
||
74 1.80692805
|
||
75 1.83479354
|
||
76 1.90128117
|
||
77 1.90649219
|
||
78 1.90649219
|
||
79 2.09320900
|
||
80 2.12269980
|
||
81 2.12269989
|
||
82 2.26871726
|
||
83 2.40208983
|
||
84 2.40208984
|
||
85 2.63646272
|
||
86 2.65474154
|
||
87 2.69374748
|
||
88 2.69388638
|
||
89 2.69983405
|
||
90 2.69983410
|
||
91 2.73195714
|
||
92 2.76942730
|
||
93 2.81025773
|
||
94 2.85558322
|
||
95 2.85558325
|
||
96 2.95367153
|
||
97 2.95367154
|
||
98 3.05053737
|
||
99 3.05053739
|
||
100 3.07080415
|
||
101 3.10863308
|
||
102 3.18212977
|
||
103 3.22537243
|
||
104 3.22537244
|
||
105 3.22551474
|
||
106 3.25418606
|
||
107 3.32375181
|
||
108 3.32375182
|
||
109 3.34376405
|
||
110 3.39121366
|
||
111 3.40841347
|
||
112 3.40841357
|
||
113 3.44459046
|
||
114 3.46395257
|
||
115 3.46400894
|
||
116 3.46400897
|
||
117 3.49129137
|
||
118 3.49994070
|
||
119 3.49994074
|
||
120 3.55148738
|
||
121 3.62011027
|
||
122 3.64320132
|
||
123 3.68773772
|
||
124 3.68773775
|
||
125 3.80864029
|
||
126 3.81644376
|
||
127 3.81644376
|
||
128 3.84315808
|
||
129 3.86336042
|
||
130 3.88568885
|
||
131 3.89750665
|
||
132 3.89750666
|
||
133 3.91700614
|
||
134 3.91700616
|
||
135 3.93304413
|
||
136 3.94192459
|
||
137 4.08350031
|
||
138 4.08350035
|
||
139 4.09014703
|
||
140 4.13773745
|
||
141 4.16870898
|
||
142 4.17891008
|
||
143 4.17891013
|
||
144 4.24645153
|
||
145 4.24645154
|
||
146 4.28562562
|
||
147 4.29488636
|
||
148 4.31674288
|
||
149 4.33671453
|
||
150 4.33671454
|
||
151 4.50543717
|
||
152 4.58129988
|
||
153 4.65246951
|
||
154 4.65922033
|
||
155 4.65922033
|
||
156 4.70596328
|
||
157 4.70596329
|
||
158 4.76858674
|
||
159 4.77764348
|
||
160 4.99972791
|
||
161 5.02231465
|
||
162 5.02231466
|
||
163 5.03377790
|
||
164 5.12844130
|
||
165 5.15818171
|
||
166 5.17353316
|
||
167 5.17353316
|
||
168 5.27578921
|
||
169 5.29915883
|
||
170 5.37494227
|
||
171 5.44793396
|
||
172 5.44793400
|
||
173 5.48394721
|
||
174 5.48593741
|
||
175 5.48593743
|
||
176 5.56405608
|
||
177 5.60721187
|
||
178 6.07012315
|
||
179 6.07012315
|
||
180 6.09113403
|
||
181 6.12112257
|
||
182 6.59990507
|
||
183 6.68947585
|
||
184 6.71073802
|
||
185 6.71073803
|
||
186 7.29632895
|
||
187 7.29632899
|
||
188 8.01646996
|
||
189 8.21112441
|
||
190 8.40013053
|
||
191 8.40013053
|
||
192 8.70001031
|
||
193 8.70001040
|
||
194 8.92989630
|
||
195 9.90570614
|
||
196 9.99559484
|
||
197 11.98386320
|
||
198 17.61667383
|
||
199 17.61667389
|
||
200 30.83622174
|
||
|
||
Total CPU time for UHF = 269.819 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 7214.819 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 | 0.451217 | 12.278249 |
|
||
| 2 | 0.451217 | 12.278252 |
|
||
| 3 | 0.463300 | 12.607030 |
|
||
| 4 | 0.463663 | 12.616905 |
|
||
| 5 | 0.465262 | 12.660431 |
|
||
| 6 | 0.465471 | 12.666123 |
|
||
| 7 | 0.470461 | 12.801893 |
|
||
| 8 | 0.470461 | 12.801896 |
|
||
| 9 | 0.471240 | 12.823095 |
|
||
| 10 | 0.471240 | 12.823099 |
|
||
| 11 | 0.546015 | 14.857834 |
|
||
| 12 | 0.546015 | 14.857836 |
|
||
| 13 | 0.547968 | 14.910973 |
|
||
| 14 | 0.562000 | 15.292792 |
|
||
| 15 | 0.562000 | 15.292792 |
|
||
| 16 | 0.567768 | 15.449761 |
|
||
| 17 | 0.587631 | 15.990250 |
|
||
| 18 | 0.588794 | 16.021903 |
|
||
| 19 | 0.589596 | 16.043737 |
|
||
| 20 | 0.589860 | 16.050911 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -306.032326 -305.741715| 11.753021 11.747316| 0.755632 0.705603| -297.151368 -297.452777|
|
||
| 2| -306.007303 -305.715565| 11.693328 11.671419| 0.797899 0.809351| -296.677214 -296.269288|
|
||
| 3| -306.007299 -305.715561| 11.693326 11.671418| 0.797898 0.809351| -296.677214 -296.269285|
|
||
| 4| -305.979729 -305.691873| 11.753364 11.710390| 0.778515 0.737977| -296.829557 -297.049875|
|
||
| 5| -32.372045 -31.089779| 4.694472 3.901193| 0.152140 0.590814| -31.657830 -28.784899|
|
||
| 6| -24.367210 -22.908624| 2.783025 1.946306| 0.518604 0.813506| -22.923922 -21.325293|
|
||
| 7| -24.367210 -22.908621| 2.783027 1.946305| 0.518601 0.813506| -22.923928 -21.325290|
|
||
| 8| -19.475289 -18.861511| 1.285671 0.998609| 0.883680 0.904079| -18.339167 -17.958689|
|
||
| 9| -19.204235 -18.732358| 1.110376 0.981066| 0.897270 0.905981| -18.207928 -17.843532|
|
||
| 10| -15.360491 -14.517381| 1.714923 0.630902| 0.848013 0.920275| -13.906215 -13.936778|
|
||
| 11| -14.974424 -13.741745| 0.670912 0.458512| 0.919829 0.926170| -14.357299 -13.317085|
|
||
| 12| -14.031760 -13.741745| 0.489965 0.458512| 0.925909 0.926170| -13.578097 -13.317085|
|
||
| 13| -14.031759 -10.411570| 0.489965 -1.021694| 0.925909 0.938420| -13.578096 -11.370347|
|
||
| 14| -7.864102 2.684550| -0.015121 -1.927724| 0.933195 0.942851| -7.878213 0.866994|
|
||
| 15| -7.864099 2.684554| -0.015122 -1.927724| 0.933195 0.942851| -7.878211 0.866998|
|
||
| 16| 4.380461 4.470589| -0.619147 -0.624528| 0.978900 0.979025| 3.774378 3.859161|
|
||
| 17| 4.609735 4.857328| -0.996634 -0.598381| 0.945951 0.979555| 3.666969 4.271181|
|
||
| 18| 4.729431 4.857328| -0.600367 -0.598381| 0.979048 0.979555| 4.141643 4.271181|
|
||
| 19| 4.729431 5.017465| -0.600367 -0.532694| 0.979048 0.981591| 4.141643 4.494578|
|
||
| 20| 4.897343 8.193787| -0.532761 -2.167839| 0.981012 0.923248| 4.374699 6.192333|
|
||
| 21| 8.052244 8.290012| -1.102692 -0.965412| 0.966523 0.970990| 6.986466 7.352606|
|
||
| 22| 8.084319 8.290012| -0.960743 -0.965412| 0.970612 0.970990| 7.151811 7.352607|
|
||
| 23| 8.084320 8.415032| -0.960743 -1.133893| 0.970612 0.965208| 7.151811 7.320590|
|
||
| 24| 9.965946 10.089731| -1.020308 -1.023322| 0.966474 0.966127| 8.979845 9.101072|
|
||
| 25| 10.384832 11.225818| -1.217489 -1.483146| 0.961253 0.956470| 9.214517 9.807233|
|
||
| 26| 11.586375 11.703052| -1.224139 -1.184434| 0.961026 0.962553| 10.409945 10.562972|
|
||
| 27| 12.503383 13.553056| -1.214906 -1.501894| 0.958068 0.946022| 11.339421 12.132230|
|
||
| 28| 12.503383 13.553056| -1.214906 -1.501894| 0.958068 0.946022| 11.339421 12.132231|
|
||
| 29| 12.802665 13.850271| -1.327960 -1.509658| 0.953439 0.956766| 11.536536 12.405881|
|
||
| 30| 12.802666 13.949755| -1.327960 -1.807907| 0.953439 0.935786| 11.536537 12.257940|
|
||
| 31| 13.265867 14.104383| -1.682721 -2.173118| 0.945081 0.933312| 11.675560 12.076186|
|
||
| 32| 13.907308 14.104385| -1.563069 -2.173118| 0.956511 0.933312| 12.412215 12.076188|
|
||
| 33| 15.260331 16.110043| -1.649503 -1.420304| 0.939130 0.935523| 13.711233 14.781315|
|
||
| 34| 15.830931 16.603463| -1.357832 -2.048697| 0.948387 0.905522| 14.543181 14.748323|
|
||
| 35| 16.176715 16.603463| -1.854022 -2.048698| 0.920657 0.905522| 14.469797 14.748323|
|
||
| 36| 16.176716 16.870647| -1.854022 -1.258120| 0.920657 0.936160| 14.469797 15.692845|
|
||
| 37| 16.473453 17.310888| -1.111867 -6.476835| 0.950167 0.075544| 15.416994 16.821599|
|
||
| 38| 17.560193 17.812740| -2.104541 -2.203847| 0.882759 0.892491| 15.702392 15.845826|
|
||
| 39| 17.560194 17.812741| -2.104541 -2.203847| 0.882759 0.892491| 15.702392 15.845828|
|
||
| 40| 19.559297 19.832354| -2.920115 -2.498568| 0.623069 0.351892| 17.739864 18.953128|
|
||
| 41| 19.731855 20.722536| -1.970414 -2.172625| 0.926787 0.835265| 17.905701 18.907818|
|
||
| 42| 20.666815 22.473217| -1.714844 -2.238906| 0.878488 0.819562| 19.160345 20.638296|
|
||
| 43| 23.045193 23.197709| -1.534562 -1.678590| 0.752176 0.675826| 21.890932 22.063275|
|
||
| 44| 23.045193 23.197709| -1.534562 -1.678590| 0.752176 0.675825| 21.890933 22.063277|
|
||
| 45| 24.252307 25.000729| -1.837931 -1.925498| 0.508293 0.663439| 23.318100 23.723279|
|
||
| 46| 24.252308 25.000729| -1.837932 -1.925498| 0.508294 0.663440| 23.318098 23.723277|
|
||
| 47| 25.464424 25.901063| -1.896136 -1.845072| 0.797630 0.816901| 23.952009 24.393823|
|
||
| 48| 28.453872 29.031099| -3.063533 -3.579891| 0.602684 0.618542| 26.607529 26.816787|
|
||
| 49| 29.161984 29.530185| -1.900362 -2.283169| 0.477156 0.526208| 28.255216 28.328762|
|
||
| 50| 29.537311 29.941236| -2.198294 -2.035584| 0.640219 0.696980| 28.129923 28.522474|
|
||
| 51| 29.874303 29.970805| -2.113539 -2.041725| 0.699257 0.480818| 28.396396 28.989107|
|
||
| 52| 31.658804 31.894135| -1.435031 -1.082045| 0.336930 0.182385| 31.175299 31.696786|
|
||
| 53| 31.658804 31.894135| -1.435033 -1.082041| 0.336931 0.182384| 31.175297 31.696789|
|
||
| 54| 31.878800 32.241363| -2.271023 -2.317078| 0.610265 0.465292| 30.492874 31.163246|
|
||
| 55| 32.587495 33.157745| -2.895184 -2.332163| 0.311529 0.436074| 31.685560 32.140748|
|
||
| 56| 32.587495 33.529815| -2.895187 -3.258767| 0.311529 0.336866| 31.685561 32.432047|
|
||
| 57| 32.714473 33.529816| -2.194681 -3.258768| 0.394699 0.336867| 31.848235 32.432045|
|
||
| 58| 34.670199 34.871029| -2.545285 -2.466286| 0.304319 0.238650| 33.895620 34.282449|
|
||
| 59| 34.670199 34.871030| -2.545287 -2.466286| 0.304320 0.238649| 33.895617 34.282453|
|
||
| 60| 36.756314 36.858613| -2.385047 -2.415439| 0.285082 0.264438| 36.076379 36.219880|
|
||
| 61| 36.810077 37.309484| -3.082189 -3.357130| 0.389597 0.388113| 35.609266 36.006539|
|
||
| 62| 36.810077 37.309485| -3.082189 -3.357131| 0.389597 0.388112| 35.609265 36.006543|
|
||
| 63| 37.562332 37.618592| -3.362816 -3.317776| 0.381755 0.379632| 36.278559 36.359057|
|
||
| 64| 39.690038 40.360110| -1.175079 -1.246211| 0.127730 0.159946| 39.539945 40.160784|
|
||
| 65| 40.775043 41.082930| -3.662337 -3.436625| 0.170755 0.185660| 40.149680 40.444886|
|
||
| 66| 40.975389 41.153496| -3.497739 -3.224253| 0.241094 0.228751| 40.132104 40.415945|
|
||
| 67| 41.291237 41.766518| -2.388968 -3.274694| 0.482975 0.198487| 40.137424 41.116535|
|
||
| 68| 41.291237 41.766519| -2.388969 -3.274696| 0.482976 0.198487| 40.137424 41.116535|
|
||
| 69| 41.603634 41.977058| -3.005406 -2.622284| 0.198548 0.356396| 41.006917 41.042485|
|
||
| 70| 41.603635 41.977059| -3.005405 -2.622284| 0.198547 0.356396| 41.006919 41.042486|
|
||
| 71| 43.843318 44.261171| -3.093569 -3.301733| 0.376636 0.330270| 42.678169 43.170708|
|
||
| 72| 44.797428 45.664252| -2.716767 -2.925769| 0.282647 0.209520| 44.029541 45.051244|
|
||
| 73| 48.971095 49.135910| -3.175672 -3.375139| 0.241882 0.150800| 48.202957 48.626939|
|
||
| 74| 49.058498 49.169017| -2.278521 -2.491451| 0.227150 0.271894| 48.540933 48.491607|
|
||
| 75| 49.728748 49.927275| -4.330568 -4.302693| 0.129027 0.126620| 49.169989 49.382466|
|
||
| 76| 50.602225 51.736496| -3.073325 -4.264598| 0.074975 0.152945| 50.371801 51.084249|
|
||
| 77| 51.532234 51.878295| -4.907182 -1.329130| 0.072933 0.073840| 51.174340 51.780152|
|
||
| 78| 51.532234 51.878295| -4.907190 -1.329138| 0.072932 0.073840| 51.174341 51.780151|
|
||
| 79| 56.583979 56.959118| -3.744889 -3.075183| 0.161055 0.133315| 55.980846 56.549151|
|
||
| 80| 56.583980 57.761604| -3.744891 -4.585129| 0.161055 0.149067| 55.980847 57.078110|
|
||
| 81| 56.796486 57.761606| -2.348577 -4.585133| 0.111367 0.149067| 56.534931 57.078113|
|
||
| 82| 61.052573 61.734941| -4.731138 -4.871251| 0.095714 0.090647| 60.599739 61.293379|
|
||
| 83| 65.169017 65.364194| -3.453215 -4.240817| 0.112983 0.079026| 64.778863 65.029058|
|
||
| 84| 65.169017 65.364194| -3.453213 -4.240818| 0.112983 0.079026| 64.778864 65.029058|
|
||
| 85| 71.499425 71.741805| -3.165431 -3.368374| 0.075178 0.080445| 71.261454 71.470836|
|
||
| 86| 71.971332 72.239197| -1.981275 -1.778034| 0.135073 0.120677| 71.703717 72.024630|
|
||
| 87| 72.454201 73.300602| -3.471478 -2.499196| 0.140254 0.116239| 71.967314 73.010099|
|
||
| 88| 72.482322 73.304382| -2.438162 -1.403006| 0.076281 0.099799| 72.296337 73.164364|
|
||
| 89| 73.032664 73.466227| -4.199471 -3.137514| 0.082081 0.088895| 72.687967 73.187316|
|
||
| 90| 73.032665 73.466228| -4.199474 -3.137512| 0.082081 0.088895| 72.687967 73.187317|
|
||
| 91| 73.340466 74.340340| -2.455831 -2.508319| 0.085750 0.089879| 73.129878 74.114896|
|
||
| 92| 74.877140 75.359955| -1.946032 -1.683320| 0.107461 0.099975| 74.668017 75.191666|
|
||
| 93| 76.161095 76.471008| -4.730973 -3.027438| 0.068295 0.061581| 75.837994 76.284575|
|
||
| 94| 77.439682 77.704377| -2.531221 -2.340433| 0.124254 0.101439| 77.125167 77.466966|
|
||
| 95| 77.439682 77.704378| -2.531219 -2.340437| 0.124254 0.101439| 77.125168 77.466966|
|
||
| 96| 79.665476 80.373496| -2.785963 -2.545697| 0.107273 0.102874| 79.366618 80.111611|
|
||
| 97| 79.665476 80.373496| -2.785960 -2.545690| 0.107273 0.102874| 79.366619 80.111610|
|
||
| 98| 82.667417 83.009350| -3.566337 -3.556410| 0.086845 0.084920| 82.357699 82.707338|
|
||
| 99| 82.667417 83.009351| -3.566338 -3.556408| 0.086845 0.084920| 82.357700 82.707339|
|
||
|100| 83.067899 83.560837| -0.679463 -1.974485| 0.087950 0.108618| 83.008140 83.346373|
|
||
|101| 84.517772 84.590215| -4.298101 -3.803315| 0.106782 0.161307| 84.058810 83.976715|
|
||
|102| 86.472070 86.590162| -1.684177 -5.193763| 0.054926 0.053855| 86.379565 86.310453|
|
||
|103| 87.214440 87.766854| -3.149513 -3.618344| 0.062843 0.096065| 87.016515 87.419258|
|
||
|104| 87.299756 87.766855| -3.178010 -3.618343| 0.102308 0.096065| 86.974622 87.419259|
|
||
|105| 87.299756 87.770727| -3.178011 -5.099825| 0.102308 0.052088| 86.974622 87.505089|
|
||
|106| 87.918879 88.550913| -2.361689 -3.460083| 0.135413 0.187033| 87.599076 87.903763|
|
||
|107| 89.833252 90.443894| -2.414739 -2.214464| 0.091266 0.117227| 89.612867 90.184298|
|
||
|108| 89.833253 90.443894| -2.414737 -2.214458| 0.091266 0.117227| 89.612868 90.184301|
|
||
|109| 90.356058 90.988454| -2.606515 -2.430837| 0.214539 0.181749| 89.796858 90.546653|
|
||
|110| 91.795838 92.279624| -2.026758 -3.120550| 0.150834 0.152902| 91.490134 91.802487|
|
||
|111| 92.164152 92.747655| -2.385028 -2.744418| 0.162815 0.201043| 91.775833 92.195910|
|
||
|112| 92.164152 92.747657| -2.385028 -2.744422| 0.162815 0.201043| 91.775833 92.195912|
|
||
|113| 93.080286 93.732081| -3.552548 -3.901670| 0.123872 0.127232| 92.640227 93.235665|
|
||
|114| 93.689835 94.258950| -3.188634 -2.956390| 0.097949 0.082587| 93.377510 94.014791|
|
||
|115| 93.689835 94.260484| -3.188635 -3.928124| 0.097950 0.079876| 93.377510 93.946722|
|
||
|116| 94.098221 94.260485| -2.340106 -3.928128| 0.077622 0.079876| 93.916579 93.946723|
|
||
|117| 94.156142 95.002877| -4.527015 -4.778506| 0.093061 0.084441| 93.734852 94.599374|
|
||
|118| 94.770845 95.238237| -2.871305 -2.526018| 0.167697 0.147293| 94.289335 94.866173|
|
||
|119| 94.770845 95.238239| -2.871303 -2.526014| 0.167697 0.147293| 94.289335 94.866175|
|
||
|120| 96.521763 96.640894| -2.117133 -2.417714| 0.147631 0.157238| 96.209207 96.260737|
|
||
|121| 98.237935 98.508218| -2.272563 -1.457094| 0.062579 0.095092| 98.095719 98.369661|
|
||
|122| 98.512049 99.136557| -1.229251 -2.700844| 0.094046 0.119284| 98.396444 98.814391|
|
||
|123| 100.203926 100.348455| -3.229246 -3.285582| 0.119661 0.116740| 99.817512 99.964897|
|
||
|124| 100.203926 100.348455| -3.229245 -3.285575| 0.119660 0.116740| 99.817514 99.964898|
|
||
|125| 103.530363 103.638381| -2.170387 -2.750639| 0.236641 0.252364| 103.016762 102.944219|
|
||
|126| 103.617988 103.850724| -2.697811 -2.654701| 0.141972 0.138082| 103.234975 103.484159|
|
||
|127| 103.617988 103.850724| -2.697811 -2.654702| 0.141972 0.138082| 103.234975 103.484159|
|
||
|128| 104.447311 104.577658| -2.926614 -4.006187| 0.094953 0.083799| 104.169419 104.241945|
|
||
|129| 104.497763 105.127392| -4.290174 -3.578647| 0.091551 0.078755| 104.104994 104.845557|
|
||
|130| 105.528075 105.734979| -3.531023 -3.344116| 0.111185 0.127772| 105.135478 105.307695|
|
||
|131| 105.528075 106.056558| -3.531021 -3.568854| 0.111185 0.082708| 105.135477 105.761386|
|
||
|132| 105.607988 106.056558| -3.439439 -3.568857| 0.112120 0.082708| 105.222359 105.761385|
|
||
|133| 106.471608 106.587166| -3.405426 -3.056962| 0.119134 0.101888| 106.065907 106.275697|
|
||
|134| 106.471608 106.587167| -3.405425 -3.056960| 0.119134 0.101888| 106.065907 106.275698|
|
||
|135| 106.661409 107.023582| -6.576094 -5.299924| 0.054592 0.094254| 106.302404 106.524041|
|
||
|136| 106.843732 107.265232| -4.837622 -5.215360| 0.089396 0.065711| 106.411267 106.922528|
|
||
|137| 110.931209 111.117703| -2.369231 -3.569615| 0.119238 0.091765| 110.648707 110.790138|
|
||
|138| 111.051648 111.117704| -2.826251 -3.569596| 0.078517 0.091766| 110.829739 110.790138|
|
||
|139| 111.051648 111.298570| -2.826251 -3.146491| 0.078517 0.109737| 110.829739 110.953283|
|
||
|140| 112.583281 112.593571| -4.079970 -4.561140| 0.090888 0.099045| 112.212460 112.141815|
|
||
|141| 113.322945 113.436349| -3.261629 -2.776560| 0.135732 0.153559| 112.880236 113.009982|
|
||
|142| 113.322945 113.713935| -3.261627 -2.922062| 0.135732 0.151889| 112.880238 113.270107|
|
||
|143| 113.412537 113.713937| -2.175013 -2.922059| 0.135699 0.151889| 113.117390 113.270109|
|
||
|144| 115.362814 115.551832| -4.127706 -3.864781| 0.067122 0.069023| 115.085752 115.285074|
|
||
|145| 115.362814 115.551832| -4.127693 -3.864774| 0.067122 0.069023| 115.085753 115.285074|
|
||
|146| 116.502308 116.617813| -3.388966 -3.305981| 0.190000 0.175030| 115.858405 116.039166|
|
||
|147| 116.619184 116.869811| -3.904605 -2.914137| 0.126363 0.175944| 116.125788 116.357086|
|
||
|148| 117.391676 117.464557| -4.484502 -4.653613| 0.080498 0.101375| 117.030683 116.992798|
|
||
|149| 117.804887 118.008013| -3.826733 -3.341360| 0.093694 0.106095| 117.446344 117.653511|
|
||
|150| 117.804887 118.008013| -3.826728 -3.341362| 0.093694 0.106095| 117.446345 117.653510|
|
||
|151| 122.440590 122.599190| -2.749247 -4.618944| 0.041502 0.030219| 122.326491 122.459609|
|
||
|152| 124.187939 124.663519| -3.033984 -3.898758| 0.086477 0.088194| 123.925570 124.319672|
|
||
|153| 126.510733 126.600144| -2.821840 -2.075763| 0.058639 0.067642| 126.345262 126.459734|
|
||
|154| 126.768897 126.783843| -3.074262 -2.964089| 0.112459 0.106348| 126.423170 126.468619|
|
||
|155| 126.768897 126.783843| -3.074262 -2.964090| 0.112459 0.106348| 126.423170 126.468619|
|
||
|156| 127.598262 128.055783| -4.235547 -4.529419| 0.081950 0.064919| 127.251158 127.761737|
|
||
|157| 127.598262 128.055784| -4.235551 -4.529427| 0.081950 0.064919| 127.251158 127.761738|
|
||
|158| 129.731010 129.759855| -4.692218 -4.446592| 0.054937 0.075595| 129.473233 129.423715|
|
||
|159| 129.929694 130.006301| -0.480747 -2.945650| 0.059431 0.070064| 129.901123 129.799918|
|
||
|160| 135.571685 136.049526| -1.797648 -2.955858| 0.039660 0.043774| 135.500390 135.920137|
|
||
|161| 136.438305 136.664143| 0.566614 -0.128874| 0.039271 0.051172| 136.460556 136.657548|
|
||
|162| 136.438305 136.664143| 0.566617 -0.128890| 0.039271 0.051172| 136.460557 136.657547|
|
||
|163| 136.680262 136.976074| -2.583221 -2.250761| 0.078137 0.077288| 136.478415 136.802116|
|
||
|164| 139.303115 139.551996| 0.888057 -2.415472| 0.065000 0.051974| 139.360839 139.426455|
|
||
|165| 140.246522 140.361274| -1.585831 -3.475692| 0.040211 0.053252| 140.182754 140.176187|
|
||
|166| 140.775327 140.779008| -3.458806 -2.736959| 0.138439 0.135507| 140.296492 140.408130|
|
||
|167| 140.775328 140.779008| -3.458806 -2.736958| 0.138439 0.135507| 140.296493 140.408130|
|
||
|168| 143.481439 143.561537| -3.098564 -3.391880| 0.060198 0.072884| 143.294912 143.314322|
|
||
|169| 143.917496 144.197457| -2.736679 -2.371941| 0.086163 0.105769| 143.681695 143.946579|
|
||
|170| 145.944720 146.259629| -2.340557 -2.784800| 0.070521 0.080157| 145.779661 146.036407|
|
||
|171| 147.978784 148.245834| -2.421200 -2.971789| 0.083121 0.069011| 147.777531 148.040748|
|
||
|172| 147.978785 148.245835| -2.421188 -2.971794| 0.083121 0.069011| 147.777534 148.040749|
|
||
|173| 148.926148 149.225804| -0.052546 -0.300621| 0.092090 0.090547| 148.921310 149.198584|
|
||
|174| 149.191439 149.279961| -1.051629 -1.894246| 0.036720 0.038194| 149.152823 149.207612|
|
||
|175| 149.191440 149.279961| -1.051626 -1.894237| 0.036720 0.038194| 149.152824 149.207612|
|
||
|176| 151.258744 151.405678| -7.100018 -9.108461| 0.030377 0.021141| 151.043067 151.213120|
|
||
|177| 152.527862 152.580007| -2.400116 -1.889565| 0.074539 0.073294| 152.348960 152.441514|
|
||
|178| 165.078741 165.176464| -2.508798 -2.555537| 0.059573 0.057414| 164.929285 165.029741|
|
||
|179| 165.078741 165.176464| -2.508799 -2.555537| 0.059573 0.057414| 164.929285 165.029741|
|
||
|180| 165.489923 165.748199| -2.169794 -1.100268| 0.058469 0.074655| 165.363058 165.666059|
|
||
|181| 166.493586 166.564229| -1.912461 -1.522008| 0.049690 0.045097| 166.398555 166.495591|
|
||
|182| 179.500186 179.592565| -1.410960 -1.725769| 0.069084 0.077173| 179.402711 179.459383|
|
||
|183| 181.963541 182.029910| -1.865419 -2.600773| 0.060687 0.069770| 181.850334 181.848455|
|
||
|184| 182.430111 182.608483| -0.992802 -1.221024| 0.090888 0.092024| 182.339877 182.496120|
|
||
|185| 182.430111 182.608483| -0.992802 -1.221025| 0.090888 0.092024| 182.339877 182.496120|
|
||
|186| 198.457785 198.543224| -2.344232 -2.665997| 0.071386 0.074895| 198.290440 198.343553|
|
||
|187| 198.457786 198.543225| -2.344237 -2.666002| 0.071386 0.074896| 198.290441 198.343553|
|
||
|188| 217.881455 218.139259| -1.936903 -2.256577| 0.089643 0.084559| 217.707825 217.948444|
|
||
|189| 223.331101 223.436076| -0.577128 -0.662602| 0.040418 0.043267| 223.307775 223.407407|
|
||
|190| 228.467067 228.579194| -0.295745 -0.787157| 0.100969 0.134983| 228.437206 228.472942|
|
||
|191| 228.467067 228.579195| -0.295743 -0.787157| 0.100969 0.134983| 228.437206 228.472942|
|
||
|192| 236.491646 236.739339| -2.403228 -2.390926| 0.058841 0.070071| 236.350237 236.571804|
|
||
|193| 236.491648 236.739342| -2.403228 -2.390917| 0.058841 0.070071| 236.350240 236.571807|
|
||
|194| 242.729813 242.994855| -2.718289 -3.002661| 0.102693 0.103862| 242.450663 242.682993|
|
||
|195| 269.442635 269.547993| -0.070266 -0.564285| 0.094798 0.087258| 269.435974 269.498755|
|
||
|196| 271.908599 271.993990| -2.031589 -1.847680| 0.121184 0.116176| 271.662402 271.779335|
|
||
|197| 325.956737 326.097528| -0.301762 -0.249669| 0.395340 0.395100| 325.837438 325.998884|
|
||
|198| 479.236127 479.374112| -1.622935 -1.767208| 0.228440 0.251738| 478.865385 478.929239|
|
||
|199| 479.236129 479.374114| -1.622936 -1.767205| 0.228440 0.251740| 478.865386 478.929237|
|
||
|200| 838.999311 839.096333| 1.762553 1.962762| 0.335863 0.309057| 839.591288 839.702938|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -7.878211 eV
|
||
UG0W0 LUMO energy: 0.866994 eV
|
||
UG0W0 HOMO-LUMO gap : 8.745205 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -154.576337 au
|
||
RPA@UG0W0 correlation energy: -0.870857 au
|
||
GM@UG0W0 total energy : -155.247024 au
|
||
GM@UG0W0 correlation energy: -1.541544 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW |