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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:37:58 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a ROHF EOM_CC3 energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
cchbar
cceom
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
--------------
INPUT
--------------
LABEL = CC3 CH
SHOWNORM = 0
PUREAM = 1
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 2.1161152
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 2.116115162011
-Rotational constants (cm-1) :
A = ********** B = 14.45952 C = 14.45952
It is a linear molecule.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.163953145569
HYDROGEN 0.000000000000 0.000000000000 1.952162016442
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 2
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 5240.63530000 0.00093700)
( 782.20480000 0.00722800)
( 178.35083000 0.03634400)
( 50.81594200 0.13060000)
( 16.82356200 0.31893100) )
(S ( 6.17577600 0.43874200)
( 2.41804900 0.21497400) )
(S ( 0.51190000 1.00000000) )
(S ( 0.15659000 1.00000000) )
(S ( 0.04790000 1.00000000) )
(P ( 18.84180000 0.01388700)
( 4.15924000 0.08627900)
( 1.20671000 0.28874400)
( 0.38554000 0.49941100) )
(P ( 0.12194000 1.00000000) )
(P ( 0.03856800 1.00000000) )
(D ( 1.20670000 0.26285000)
( 0.38550000 0.80430000) )
(D ( 0.12190000 0.65350000)
( 0.03860000 0.86360000) )
)
-Basis set on unique center 2:
( (S ( 33.86501400 0.00606800)
( 5.09478800 0.04531600)
( 1.15878600 0.20284600)
( 0.32584000 0.50370900) )
(S ( 0.10274100 1.00000000) )
(S ( 0.03240000 1.00000000) )
(P ( 1.15880000 0.18844000)
( 0.32580000 0.88242000) )
(P ( 0.10270000 0.11780000)
( 0.03240000 0.00420000) )
)
-BASIS SET INFORMATION:
Total number of shells = 15
Number of primitives = 30
Number of AO = 35
Number of SO = 33
Irrep Number of SO
----- ------------
1 17
2 2
3 7
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.163953145569
HYDROGEN 0.000000000000 0.000000000000 1.952162016442
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.163953145569
HYDROGEN 0.000000000000 0.000000000000 1.952162016442
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.086760274537
HYDROGEN 0.000000000000 0.000000000000 1.033039725463
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.163953145569
HYDROGEN 0.000000000000 0.000000000000 1.952162016442
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 2.835384438293
-The Interatomic Distances in angstroms:
1 2
1 0.0000000
2 1.1198000 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = CC3 CH
Number of atoms = 2
Number of atomic orbitals = 35
Number of symmetry orbitals = 33
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 34324 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
user time = 0.07 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
Cannot check consistency of the multiplicity
and number of electrons, double check
your occupations
label = CC3 CH
wfn = EOM_CC3
reference = ROHF
multiplicity = 2
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 2.8353844382926
first run, so defaulting to core-hamiltonian guess
level shift = 1.000000
level shifting will stop after 10 cycles
diis scale factor = 1.020000
iterations before extrapolation = 0
4 error matrices will be kept
keeping integrals in 541992 bytes of core
The lowest eigenvalue of the overlap matrix was 1.049944e-03
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 0 0
SOCC: 0 0 0 1
open-shell energy coeffs
open shell pair alpha beta
1 1 0.000000 -1.000000
reading integrals in the IWL format from files 33,35,36,37
352 integrals written to file92 in 1 buffers
15932 integrals written to file93 in 1 buffers
wrote 0 integrals to file92
iter total energy delta E delta P diiser
1 -35.7642084130 3.859959e+01 0.000000e+00 0.000000e+00
2 -37.9037452895 2.139537e+00 5.665049e-02 1.122759e+00
3 -38.2054468680 3.017016e-01 7.618147e-03 2.104591e-01
4 -38.2540900048 4.864314e-02 2.479856e-03 9.640624e-02
5 -38.2665305642 1.244056e-02 1.656099e-03 4.448399e-02
6 -38.2705794174 4.048853e-03 9.189719e-04 2.190259e-02
7 -38.2720270530 1.447636e-03 5.161342e-04 1.381620e-02
8 -38.2726000159 5.729629e-04 3.409752e-04 9.451669e-03
9 -38.2728388613 2.388454e-04 2.350880e-04 6.702401e-03
10 -38.2729405584 1.016971e-04 1.529533e-04 4.706978e-03
11 -38.2729842410 4.368259e-05 9.264294e-05 3.271021e-03
12 -38.2730030695 1.882851e-05 5.334195e-05 2.248599e-03
13 -38.2730112086 8.139167e-06 3.112899e-05 1.529227e-03
14 -38.2730147360 3.527393e-06 2.048612e-05 1.029130e-03
15 -38.2730162654 1.529331e-06 1.551144e-05 6.855569e-04
16 -38.2730169263 6.609092e-07 1.230148e-05 4.522835e-04
17 -38.2730172100 2.837598e-07 9.561994e-06 2.957966e-04
18 -38.2730173309 1.208545e-07 7.150505e-06 1.920843e-04
19 -38.2730173820 5.108690e-08 5.140622e-06 1.241207e-04
20 -38.2730174034 2.148510e-08 3.565548e-06 7.999864e-05
21 -38.2730174125 9.024262e-09 2.395341e-06 5.154155e-05
22 -38.2730174163 3.803216e-09 1.563541e-06 3.324919e-05
23 -38.2730174179 1.615668e-09 9.936914e-07 2.149441e-05
24 -38.2730174186 6.942642e-10 6.155134e-07 1.392497e-05
25 -38.2730174189 3.021654e-10 3.717386e-07 9.033942e-06
26 -38.2730174190 1.329923e-10 2.191185e-07 5.862584e-06
27 -38.2730174191 5.896084e-11 1.266219e-07 3.801454e-06
28 -38.2730174191 2.619771e-11 7.272852e-08 2.461208e-06
29 -38.2730174191 1.168132e-11 4.278475e-08 1.590760e-06
30 -38.2730174191 5.151435e-12 2.684028e-08 1.026558e-06
31 -38.2730174191 2.309264e-12 1.827428e-08 6.614344e-07
32 -38.2730174191 1.037392e-12 1.317432e-08 4.252373e-07
33 -38.2730174191 4.689582e-13 9.686518e-09 2.759624e-07
34 -38.2730174191 1.847411e-13 7.094949e-09 1.933701e-07
35 -38.2730174191 1.136868e-13 5.133219e-09 1.350010e-07
36 -38.2730174191 4.973799e-14 3.669580e-09 9.385970e-08
37 -38.2730174191 2.131628e-14 2.603772e-09 6.500986e-08
38 -38.2730174191 -7.105427e-15 1.844948e-09 4.490271e-08
39 -38.2730174191 3.552714e-14 1.312887e-09 3.096549e-08
40 -38.2730174191 -2.842171e-14 9.420152e-10 2.134105e-08
41 -38.2730174191 0.000000e+00 6.826548e-10 1.470578e-08
42 -38.2730174191 2.842171e-14 4.993714e-10 1.013071e-08
43 -38.2730174191 -3.552714e-14 3.678949e-10 6.972669e-09
44 -38.2730174191 1.421085e-14 2.720074e-10 4.790556e-09
45 -38.2730174191 7.105427e-15 2.010182e-10 3.282994e-09
46 -38.2730174191 -2.131628e-14 1.479040e-10 2.243523e-09
47 -38.2730174191 7.105427e-15 1.079983e-10 1.529544e-09
48 -38.2730174191 1.421085e-14 7.810375e-11 1.041487e-09
ci_typ is EOM_CC3 so mo vector will be rotated
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -11.321827 2A1 -0.830378 3A1 -0.455181
Singly occupied orbitals
1B2 -0.133924
Unoccupied orbitals
1B1 0.025648 4A1 0.036656 5A1 0.104444
2B2 0.107929 2B1 0.134246 6A1 0.176599
7A1 0.185700 3B1 0.188214 3B2 0.192170
1A2 0.205862 8A1 0.206878 9A1 0.320624
4B2 0.353517 4B1 0.355196 10A1 0.479964
11A1 0.635030 5B2 0.665178 5B1 0.684597
12A1 0.786647 6B1 1.059652 6B2 1.062181
13A1 1.205717 2A2 1.298826 14A1 1.299179
15A1 1.636236 7B1 1.676862 7B2 1.689054
16A1 2.350283 17A1 22.370009
* SCF total energy = -38.273017419125
kinetic energy = 38.220807349785
nuc. attr. energy = -94.806952574673
elec. rep. energy = 18.313127805763
potential energy = -76.493824768910
virial theorem = 1.998635851760
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:58 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = EOM_CC3
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = ROHF (using UHF for semicanonical orbitals)
Derivative = None
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 33
Number of MOs = 33
Number of active MOs = 32
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 17 1 2 0 14 0
A2 2 0 0 0 2 0
B1 7 0 0 0 7 0
B2 7 0 0 1 6 0
Nuclear Rep. energy (chkpt) = 2.83538443829255
SCF energy (chkpt) = -38.27301741912507
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -33.304038770984498
Starting AA/AB first half-transformation.
Sorting AA/AB half-transformed integrals.
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB first half-transformation.
Sorting BB half-transformed integrals.
Starting BB second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:59 2008
user time = 0.11 seconds = 0.00 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:59 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = EOM_CC3
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
Derivative = None
Memory (Mbytes) = 256.0
AO Basis = NONE
Make (ab|cd) = True
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 33
Number of active MOs = 32
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 17 1 2 0 14 0
A2 2 0 0 0 2 0
B1 7 0 0 0 7 0
B2 7 0 0 1 6 0
Nuclear Rep. energy (chkpt) = 2.83538443829255
SCF energy (chkpt) = -38.27301741912507
Size of irrep 0 of <AB|CD> integrals: 0.016 (MW) / 0.131 (MB)
Size of irrep 1 of <AB|CD> integrals: 0.005 (MW) / 0.039 (MB)
Size of irrep 2 of <AB|CD> integrals: 0.012 (MW) / 0.097 (MB)
Size of irrep 3 of <AB|CD> integrals: 0.010 (MW) / 0.077 (MB)
Total: 0.043 (MW) / 0.344 (MB)
Size of irrep 0 of <ab|cd> integrals: 0.018 (MW) / 0.144 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.006 (MW) / 0.047 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.013 (MW) / 0.100 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.013 (MW) / 0.100 (MB)
Total: 0.049 (MW) / 0.392 (MB)
Size of irrep 0 of <Ab|Cd> integrals: 0.085 (MW) / 0.677 (MB)
Size of irrep 1 of <Ab|Cd> integrals: 0.022 (MW) / 0.173 (MB)
Size of irrep 2 of <Ab|Cd> integrals: 0.049 (MW) / 0.394 (MB)
Size of irrep 3 of <Ab|Cd> integrals: 0.044 (MW) / 0.353 (MB)
Total: 0.200 (MW) / 1.597 (MB)
Size of irrep 0 of <IA|BC> integrals: 0.010 (MW) / 0.078 (MB)
Size of irrep 1 of <IA|BC> integrals: 0.002 (MW) / 0.012 (MB)
Size of irrep 2 of <IA|BC> integrals: 0.004 (MW) / 0.028 (MB)
Size of irrep 3 of <IA|BC> integrals: 0.005 (MW) / 0.041 (MB)
Total: 0.020 (MW) / 0.159 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.008 (MW) / 0.067 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.003 (MW) / 0.025 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.025 (MB)
Total: 0.015 (MW) / 0.122 (MB)
Size of irrep 0 of <Ia|Bc> integrals: 0.010 (MW) / 0.081 (MB)
Size of irrep 1 of <Ia|Bc> integrals: 0.002 (MW) / 0.013 (MB)
Size of irrep 2 of <Ia|Bc> integrals: 0.004 (MW) / 0.028 (MB)
Size of irrep 3 of <Ia|Bc> integrals: 0.006 (MW) / 0.047 (MB)
Total: 0.021 (MW) / 0.170 (MB)
Size of irrep 0 of <iA|bC> integrals: 0.008 (MW) / 0.065 (MB)
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
Size of irrep 2 of <iA|bC> integrals: 0.003 (MW) / 0.025 (MB)
Size of irrep 3 of <iA|bC> integrals: 0.003 (MW) / 0.020 (MB)
Total: 0.014 (MW) / 0.115 (MB)
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB)
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.000 (MB)
Size of irrep 3 of tIjAb amplitudes: 0.000 (MW) / 0.003 (MB)
Total: 0.002 (MW) / 0.013 (MB)
Sorting File: A <IJ|KL> nbuckets = 1
Sorting File: B <AB|CD> nbuckets = 1
Sorting File: C <IA|JB> nbuckets = 1
Sorting File: D <IJ|AB> nbuckets = 1
Sorting File: E <AI|JK> nbuckets = 1
Sorting File: F <IA|BC> nbuckets = 1
Sorting File: F <AI|BC> nbuckets = 1
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: B <ab|cd> nbuckets = 1
Sorting File: C <ia|jb> nbuckets = 1
Sorting File: D <ij|ab> nbuckets = 1
Sorting File: E <ai|jk> nbuckets = 1
Sorting File: F <ia|bc> nbuckets = 1
Sorting File: F <ai|bc> nbuckets = 1
Sorting File: A <Ij|Kl> nbuckets = 1
Sorting File: B <Ab|Cd> nbuckets = 1
Sorting File: C <Ia|Jb> nbuckets = 1
Sorting File: C <Ai|Bj> nbuckets = 1
Sorting File: D <Ij|Ab> nbuckets = 1
Sorting File: E <Ai|Jk> nbuckets = 1
Sorting File: E <Ij|Ka> nbuckets = 1
Sorting File: F <Ia|Bc> nbuckets = 1
Sorting File: F <aI|bC> nbuckets = 1
Sorting File: F <Ab|Ci> nbuckets = 1
Sorting File: F <Ai|Bc> nbuckets = 1
One-electron energy = -12.62174513050625
Two-electron (AA) energy = 1.27554863202654
Two-electron (BB) energy = 0.39414781292510
Two-electron (AB) energy = 3.14768559912143
Two-electron energy = 4.81738204407306
Frozen-core energy (transqt) = -33.30403877098450
Reference energy = -38.27301741912513
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:59 2008
user time = 0.12 seconds = 0.00 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:37:59 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 2.835384438292552
SCF energy (chkpt) = -38.273017419125068
Reference energy (file100) = -38.273017419125132
Input parameters:
-----------------
Wave function = EOM_CC3
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
Memory (Mbytes) = 256.0
Maxiter = 100
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LRU
Print Level = 0
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
T3 Ws incore = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.085947990531417 0.000e+00 0.018491 0.000000 0.000000
1 -0.105141702312816 5.592e-02 0.022625 0.000000 0.000000
2 -0.113789609986401 2.599e-02 0.025460 0.000000 0.000000
3 -0.114766028377134 9.753e-03 0.026300 0.000000 0.000000
4 -0.114927084773910 3.224e-03 0.026308 0.000000 0.000000
5 -0.114921877433064 1.362e-03 0.026258 0.000000 0.000000
6 -0.114921669845535 5.945e-04 0.026219 0.000000 0.000000
7 -0.114932773003155 1.634e-04 0.026219 0.000000 0.000000
8 -0.114928591189265 4.794e-05 0.026219 0.000000 0.000000
9 -0.114928446486384 1.820e-05 0.026219 0.000000 0.000000
10 -0.114928350815957 7.277e-06 0.026219 0.000000 0.000000
11 -0.114928498437858 2.643e-06 0.026219 0.000000 0.000000
12 -0.114928440284141 1.032e-06 0.026219 0.000000 0.000000
13 -0.114928406695683 3.243e-07 0.026219 0.000000 0.000000
14 -0.114928405711955 1.210e-07 0.026219 0.000000 0.000000
15 -0.114928407786949 4.738e-08 0.026219 0.000000 0.000000
Iterations converged.
Largest TIA Amplitudes:
0 7 -0.0138365084
0 6 0.0136077641
0 10 0.0125344234
0 2 0.0122250640
0 11 -0.0115403602
0 8 0.0110085233
1 7 0.0108722977
2 23 -0.0106276364
1 2 -0.0102244847
0 5 -0.0100699076
Largest Tia Amplitudes:
0 10 -0.0229088868
1 10 0.0202114781
1 4 0.0123599581
1 5 0.0121128861
0 4 -0.0099819261
1 1 -0.0095979952
1 3 0.0073446432
0 2 -0.0068131986
1 11 -0.0066112407
0 7 0.0062197607
Largest TIJAB Amplitudes:
2 1 27 8 -0.0168560110
2 1 26 7 0.0168302081
2 1 26 8 0.0134268954
2 1 25 8 0.0126588312
2 1 27 5 0.0116849240
2 1 25 5 -0.0116634294
2 0 16 15 -0.0115252007
2 0 26 9 0.0114482391
2 1 26 5 -0.0113046219
2 1 26 1 0.0112250037
Largest Tijab Amplitudes:
1 0 28 24 -0.0099322264
1 0 21 16 0.0089448832
1 0 28 23 0.0081923543
1 0 21 17 0.0075367243
1 0 11 8 -0.0069145343
1 0 7 6 -0.0065248123
1 0 6 5 -0.0060676017
1 0 9 7 0.0055683715
1 0 7 2 -0.0055343919
1 0 11 5 0.0054997060
Largest TIjAb Amplitudes:
1 1 16 16 0.0700316816
1 1 16 17 0.0541044299
1 1 17 16 -0.0438021048
0 0 16 16 0.0424475001
1 1 8 8 -0.0421575961
0 0 16 17 0.0359945277
1 1 17 17 -0.0338612552
0 1 16 16 -0.0331718882
0 0 17 16 -0.0290959682
0 1 16 17 -0.0287663612
SCF energy (chkpt) = -38.273017419125068
Reference energy (file100) = -38.273017419125132
MP2 correlation energy = -0.085903983162904
* MP2 total energy = -38.358921402288040
CC3 correlation energy = -0.114928407786949
* CC3 total energy = -38.387945826912080
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:05 2008
user time = 4.24 seconds = 0.07 minutes
system time = 1.56 seconds = 0.03 minutes
total time = 6 seconds = 0.10 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:05 2008
**************************
* *
* CCHBAR *
* *
**************************
Dots of (HeT1)c in names "CC3 Wxxx" in CC3_HET1
Wamef terms
<WAMEF|WAMEF> = 1.5252721978
<Wamef|Wamef> = 1.0763681074
<WAmEf|WAmEf> = 1.0045495388
<WaMeF|WaMeF> = 1.5630005020
Wmnie terms
<WMNIE (M>N,IE)|WMNIE> = 0.1452946864
<Wmnie (m>n,ie)|Wmnie> = 0.0401803960
<WMnIe (Mn,Ie)|WMnIe> = 0.1540821238
<WmNiE (mN,iE)|WmNiE> = 0.1255022328
<WMNIE(M>N,EI)|WMNIE(M>N,EI)> = 0.1452946864
<Wmnie(m>n,ei)|Wmnie(m>n,ei)> = 0.0401803960
<WMnIe(Mn,eI)|WMnIe(Mn,eI)> = 0.1540821238
<WmNiE(mN,Ei)|WmNiE(mN,Ei)> = 0.1255022328
Doing Wmnij terms.
<WMNIJ (M>N,I>J)|WMNIJ> = 2.1874483093
<Wmnij (m>n,i>j)|Wmnij> = 0.6156871613
<WMnIj (Mn,Ij)|WMnIj> = 1.7197505722
Doing Wmbij terms.
<WMBIJ (MB,I>J)|WMBIJ> = 0.1455925240
<WMBIJ (I>J,MB)|WMBIJ> = 0.1455925240
<Wmbij (mb,i>j)|Wmbij> = 0.0406704411
<Wmbij (i>j,mb)|Wmbij> = 0.0406704411
<WMbIj (Mb,Ij)|WMbIj> = 0.1538336269
<WMbIj (Ij,Mb)|WMbIj> = 0.1538336269
<WmBiJ (mB,iJ)|WmBiJ> = 0.1266986670
<WmBiJ (iJ,mB)|WmBiJ> = 0.1266986670
Doing Wmbej terms.
<WMBEJ (all ME,JB)|WMBEJ> = 10.7785220830
<Wmbej|Wmbej> = 7.5952151044
<WMbEj|WMbEj> = 0.1959156480
<WmBeJ|WmBeJ> = 0.1960157847
<WMbeJ|WMbeJ> = 13.7856554635
<WmBEj|WmBEj> = 8.5812288690
Doing Wabei terms.
<WABEI (IE,B>A) |WABEI> = 1.5337406206
<Wabei (ie,b>a)|Wabei> = 1.0826307148
<WAbEi (iE,bA)|WAbEi> = 1.0108330089
<WAbEi (iE,Ba)|WAbEi> = 1.5768527508
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:05 2008
user time = 0.08 seconds = 0.00 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:05 2008
**********************************************************
* CCEOM: An Equation of Motion Coupled Cluster Program *
**********************************************************
Nuclear Rep. energy (chkpt) = 2.835384438292552
SCF energy (chkpt) = -38.273017419125068
Reference energy (file100) = -38.273017419125132
CC3 energy (file100) = -0.114928407786949
Input parameters:
-----------------
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
Reference EOM wfn= UHF
Memory (Mbytes) = 256.0
AO Basis = No
ABCD = NEW
Cache Level = 2
Cache Type = LRU
T3 Ws incore = No
Num. of threads = 1
Local CC = No
CCEOM parameters:
-----------------
States sought per irrep = A1 3, A2 0, B1 0, B2 0,
Max. number of iterations = 320
Vectors stored per root = 12
Print HbarSS iterations? = 0
Excitation range for HBarSS = 2
Eigenvalue tolerance = 1.0e-08
Eigenvalue toleranceSS = 1.0e-06
Residual vector tolerance = 1.0e-06
Residual vector toleranceSS = 1.0e-06
Complex tolerance = 1.0e-12
Root for properties = 2
Sym of state for properties = B2
Guess vectors taken from = SINGLES
Restart EOM CC3 = NO
Collapse with last vector = YES
Root following for CC3 turned on.
Fae dot Fae total 1048.8115030120
Fmi dot Fmi total 2.2554174258
WmBeJ and WMbEj dots 0.3641123474
Symmetry of ground state: B2
Symmetry of excited state: A1
Symmetry of right eigenvector: B2
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)= 0.8410863951
SigmaSS, D(norm sigma)= 0.0749959286
SigmaSS, D(norm sigma)= -0.4590603195
SigmaSS, D(norm sigma)= 0.0628933613
SigmaSS, D(norm sigma)= 0.1351895237
SigmaSS, D(norm sigma)= 0.0812755867
SigmaSS, D(norm sigma)= -0.4153647931
SigmaSS, D(norm sigma)= 0.0808593135
SigmaSS, D(norm sigma)= -0.0602138254
SigmaSS, D(norm sigma)= 0.0469197108
SigmaSS, D(norm sigma)= 0.4525055134
SigmaSS, D(norm sigma)= 0.0749959286
SigmaSS, D(norm sigma)= -0.4590603195
SigmaSS, D(norm sigma)= 0.0628933613
SigmaSS, D(norm sigma)= 0.1351895237
SigmaSS, D(norm sigma)= 0.0812755867
SigmaSS, D(norm sigma)= -0.4153647931
SigmaSS, D(norm sigma)= 0.0808593135
SigmaSS, D(norm sigma)= -0.0602138254
SigmaSS, D(norm sigma)= 0.0469197108
SigmaSS, D(norm sigma)= 0.3121328192
SigmaSS, D(norm sigma)= -0.2870840064
SigmaSS, D(norm sigma)= 0.1735261604
SigmaSS, D(norm sigma)= 0.2494345873
SigmaSS, D(norm sigma)= -0.0915127844
SigmaSS, D(norm sigma)= 0.0512696814
SigmaSS, D(norm sigma)= -0.1688305725
SigmaSS, D(norm sigma)= 0.1878947550
SigmaSS, D(norm sigma)= 0.0936779713
SigmaSS, D(norm sigma)= -0.0270207251
SigmaSS, D(norm sigma)= -0.6922318095
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= -0.1797807122
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= -0.1797807122
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= 0.5706480396
SigmaSS, D(norm sigma)= -0.0956503216
SigmaSS, D(norm sigma)= 0.1119790835
SigmaSS, D(norm sigma)= -0.7667575137
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= 0.5706480396
SigmaSS, D(norm sigma)= -0.0956503216
SigmaSS, D(norm sigma)= 0.1119790835
SigmaSS, D(norm sigma)= -0.0983504335
SigmaSS, D(norm sigma)= -0.1179263406
SigmaSS, D(norm sigma)= 0.0984497257
SigmaSS, D(norm sigma)= -0.6489304654
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= 0.5706480396
SigmaSS, D(norm sigma)= -0.0956503216
SigmaSS, D(norm sigma)= 0.1119790835
SigmaSS, D(norm sigma)= -0.0983504335
SigmaSS, D(norm sigma)= -0.1179263406
SigmaSS, D(norm sigma)= 0.0984497257
SigmaSS, D(norm sigma)= 0.4466266258
SigmaSS, D(norm sigma)= -0.2659590218
SigmaSS, D(norm sigma)= 0.0362665717
SigmaSS, D(norm sigma)= -0.8658646411
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= 0.5706480396
SigmaSS, D(norm sigma)= -0.0956503216
SigmaSS, D(norm sigma)= 0.1119790835
SigmaSS, D(norm sigma)= -0.0983504335
SigmaSS, D(norm sigma)= -0.1179263406
SigmaSS, D(norm sigma)= 0.0984497257
SigmaSS, D(norm sigma)= 0.4466266258
SigmaSS, D(norm sigma)= -0.2659590218
SigmaSS, D(norm sigma)= 0.0362665717
SigmaSS, D(norm sigma)= 0.6768358842
SigmaSS, D(norm sigma)= 0.0772762586
SigmaSS, D(norm sigma)= -0.6091849108
SigmaSS, D(norm sigma)= -1.0107918732
SigmaSS, D(norm sigma)= 0.1166364295
SigmaSS, D(norm sigma)= 0.0631442827
SigmaSS, D(norm sigma)= 0.5706480396
SigmaSS, D(norm sigma)= -0.0956503216
SigmaSS, D(norm sigma)= 0.1119790835
SigmaSS, D(norm sigma)= -0.0983504335
SigmaSS, D(norm sigma)= -0.1179263406
SigmaSS, D(norm sigma)= 0.0984497257
SigmaSS, D(norm sigma)= 0.4466266258
SigmaSS, D(norm sigma)= -0.2659590218
SigmaSS, D(norm sigma)= 0.0362665717
SigmaSS, D(norm sigma)= 0.6768358842
SigmaSS, D(norm sigma)= 0.0772762586
SigmaSS, D(norm sigma)= -0.6091849108
SigmaSS, D(norm sigma)= 2.2583887305
SigmaSS, D(norm sigma)= 0.0036544228
SigmaSS, D(norm sigma)= -2.0999961682
SigmaSS, D(norm sigma)= -1.1736356820
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= -0.1774685762
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= -1.0772509573
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= 1.4262772539
SigmaSS, D(norm sigma)= 0.7223678572
SigmaSS, D(norm sigma)= -3.2258960685
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= 1.4262772539
SigmaSS, D(norm sigma)= 0.7223678572
SigmaSS, D(norm sigma)= -0.0100077560
SigmaSS, D(norm sigma)= 0.3108518462
SigmaSS, D(norm sigma)= -3.5267401586
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= 1.4262772539
SigmaSS, D(norm sigma)= 0.7223678572
SigmaSS, D(norm sigma)= -0.0100077560
SigmaSS, D(norm sigma)= 0.3108518462
SigmaSS, D(norm sigma)= -2.5265391147
SigmaSS, D(norm sigma)= -1.0002010439
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= 1.4262772539
SigmaSS, D(norm sigma)= 0.7223678572
SigmaSS, D(norm sigma)= -0.0100077560
SigmaSS, D(norm sigma)= 0.3108518462
SigmaSS, D(norm sigma)= -2.5265391147
SigmaSS, D(norm sigma)= 0.2054843104
SigmaSS, D(norm sigma)= -1.2056853544
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= 1.4262772539
SigmaSS, D(norm sigma)= 0.7223678572
SigmaSS, D(norm sigma)= -0.0100077560
SigmaSS, D(norm sigma)= 0.3108518462
SigmaSS, D(norm sigma)= -2.5265391147
SigmaSS, D(norm sigma)= 0.2054843104
SigmaSS, D(norm sigma)= -0.2878490305
SigmaSS, D(norm sigma)= -0.9178363239
SigmaSS, D(norm sigma)= 0.1147453382
SigmaSS, D(norm sigma)= 0.0627232380
SigmaSS, D(norm sigma)= 2.4496973870
SigmaSS, D(norm sigma)= -0.1277934498
SigmaSS, D(norm sigma)= -1.4221215560
SigmaSS, D(norm sigma)= 1.4262772539
SigmaSS, D(norm sigma)= 0.7223678572
SigmaSS, D(norm sigma)= -0.0100077560
SigmaSS, D(norm sigma)= 0.3108518462
SigmaSS, D(norm sigma)= -2.5265391147
SigmaSS, D(norm sigma)= 0.2054843104
SigmaSS, D(norm sigma)= -0.2878490305
SigmaSS, D(norm sigma)= 0.2223770653
Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 2 col = 6
Irrep: 1 row = 0 col = 7
Irrep: 2 row = 0 col = 2
Irrep: 3 row = 1 col = 14
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 23) ( 24) ( 25) ( 26) ( 27) ( 28)
0 ( 0) -0.012483141300386 -0.004216708457010 0.013666742699310 0.007739656556506 -0.017395608997708 0.004954936335649
1 ( 1) 0.035385888465473 0.021837506983993 -0.026363187909333 -0.012723736401253 0.025110382738482 -0.022625497735152
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6
( 16) ( 17) ( 18) ( 19) ( 20) ( 21) ( 22)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1
( 14) ( 15)
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7 8
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
0 ( 2) -0.015517629625370 0.033207597712789 -0.029734863201452 -0.000080425261025 -0.031565386586123 -0.012702043834065 -0.016892339798618 0.021569801208499 0.002658887193181
9 10 11 12 13
( 9) ( 10) ( 11) ( 12) ( 13)
0 ( 2) 0.001265280738268 -0.033967856178031 0.011520633645665 -0.007068573805003 -0.000065238330411
DPD File2: Cme 0
DPD Parameters:
------------------
pnum = 2 qnum = 3 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 2 col = 7
Irrep: 1 row = 0 col = 7
Irrep: 2 row = 0 col = 2
Irrep: 3 row = 0 col = 14
File 142 DPD File2: Cme 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6
( 23) ( 24) ( 25) ( 26) ( 27) ( 28) ( 29)
0 ( 0) -0.010681906033540 0.000581900305508 -0.020909728419574 -0.021495609570745 0.002735455678836 0.031157951804841 -0.011483867701629
1 ( 1) -0.746496189488885 0.611448722677385 -0.138135475485300 0.128441331728537 0.142810330989015 -0.028586914196496 -0.001534602999023
File 142 DPD File2: Cme 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6
( 16) ( 17) ( 18) ( 19) ( 20) ( 21) ( 22)
File 142 DPD File2: Cme 0
Matrix for Irrep 2
----------------------------------------
0 1
( 14) ( 15)
File 142 DPD File2: Cme 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7 8
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
9 10 11 12 13
( 9) ( 10) ( 11) ( 12) ( 13)
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 2 col = 6
Irrep: 1 row = 0 col = 7
Irrep: 2 row = 0 col = 2
Irrep: 3 row = 1 col = 14
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 23) ( 24) ( 25) ( 26) ( 27) ( 28)
0 ( 0) 0.031570775410676 0.000368644593049 -0.017527887471663 -0.020343332412516 -0.001376434363244 0.006181466676609
1 ( 1) -0.044932067216842 0.014266975608594 0.008691244561680 0.019009493845483 0.000096139031224 -0.003134542281545
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6
( 16) ( 17) ( 18) ( 19) ( 20) ( 21) ( 22)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1
( 14) ( 15)
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7 8
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
0 ( 2) 0.856716062260231 0.083608557222139 0.438502855988649 0.116860281966439 -0.053845743446148 -0.119501962104939 0.153736728788558 0.005806852395696 0.035006693033976
9 10 11 12 13
( 9) ( 10) ( 11) ( 12) ( 13)
0 ( 2) 0.036852874553529 0.000493020381181 -0.019551279630274 -0.007324691026290 -0.000241997783557
DPD File2: Cme 1
DPD Parameters:
------------------
pnum = 2 qnum = 3 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 2 col = 7
Irrep: 1 row = 0 col = 7
Irrep: 2 row = 0 col = 2
Irrep: 3 row = 0 col = 14
File 142 DPD File2: Cme 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6
( 23) ( 24) ( 25) ( 26) ( 27) ( 28) ( 29)
0 ( 0) -0.032932604301836 0.039705915955873 -0.011528099739628 0.013266859421971 0.023845849548919 -0.000098670284325 -0.007217819000552
1 ( 1) -0.030378209112640 0.007696271795458 0.010777855473880 0.002639686505661 -0.009023253159675 0.004908468538418 -0.002976118498050
File 142 DPD File2: Cme 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6
( 16) ( 17) ( 18) ( 19) ( 20) ( 21) ( 22)
File 142 DPD File2: Cme 1
Matrix for Irrep 2
----------------------------------------
0 1
( 14) ( 15)
File 142 DPD File2: Cme 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7 8
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
9 10 11 12 13
( 9) ( 10) ( 11) ( 12) ( 13)
DPD File2: CME 2
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 2 col = 6
Irrep: 1 row = 0 col = 7
Irrep: 2 row = 0 col = 2
Irrep: 3 row = 1 col = 14
File 141 DPD File2: CME 2
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 23) ( 24) ( 25) ( 26) ( 27) ( 28)
0 ( 0) -0.014011114627405 0.020345106566242 -0.007015178717543 0.011255339713741 -0.007185482519406 0.009173406112379
1 ( 1) 0.081398676397214 -0.037935146978525 -0.017896932886684 -0.021935820958501 0.009792869731710 -0.003659803341188
File 141 DPD File2: CME 2
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6
( 16) ( 17) ( 18) ( 19) ( 20) ( 21) ( 22)
File 141 DPD File2: CME 2
Matrix for Irrep 2
----------------------------------------
0 1
( 14) ( 15)
File 141 DPD File2: CME 2
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7 8
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
0 ( 2) -0.097252476743181 0.905101902205161 0.006895186510657 -0.252430124400952 0.051390443559052 -0.263907693985547 0.057163708063776 0.072453365542750 0.103939366010869
9 10 11 12 13
( 9) ( 10) ( 11) ( 12) ( 13)
0 ( 2) -0.019206393401488 0.000005055031163 -0.008906423830905 -0.010187607170520 0.000062129688934
DPD File2: Cme 2
DPD Parameters:
------------------
pnum = 2 qnum = 3 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 2 col = 7
Irrep: 1 row = 0 col = 7
Irrep: 2 row = 0 col = 2
Irrep: 3 row = 0 col = 14
File 142 DPD File2: Cme 2
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6
( 23) ( 24) ( 25) ( 26) ( 27) ( 28) ( 29)
0 ( 0) -0.006014528736470 0.005555721468995 -0.000307485607916 0.001241692460375 -0.000459074842936 0.004832415184692 -0.004272583449333
1 ( 1) 0.068109941434954 0.012548969618666 -0.012061196129377 0.011275848923870 0.016142441640369 -0.007003145499292 0.004060419031437
File 142 DPD File2: Cme 2
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6
( 16) ( 17) ( 18) ( 19) ( 20) ( 21) ( 22)
File 142 DPD File2: Cme 2
Matrix for Irrep 2
----------------------------------------
0 1
( 14) ( 15)
File 142 DPD File2: Cme 2
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7 8
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
9 10 11 12 13
( 9) ( 10) ( 11) ( 12) ( 13)
resetting norm
Iter=1 L=3 resetting norm
SigmaSS, D(norm sigma)= 0.1890401357
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.1173296272
WabejDS, D(norm sigma)= 0.0600130477
WnmjeDS, D(norm sigma)= 0.0025839731
WbmfeDS, D(norm sigma)= 0.0018444840
Fbe_FDD , D(norm sigma)= 0.0000000000
Fmj_DD, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3037854617
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.0876638612
WabejDS, D(norm sigma)= 0.0160330591
WnmjeDS, D(norm sigma)= 0.0000939520
WbmfeDS, D(norm sigma)= 0.0004630125
Fbe_FDD , D(norm sigma)= 0.0000000000
Fmj_DD, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3665087785
FSD , D(norm sigma)= 0.0000000000
WamefSD, D(norm sigma)= 0.0000000000
WmnieSD, D(norm sigma)= 0.0000000000
WmaijDS, D(norm sigma)= 0.0748230900
WabejDS, D(norm sigma)= 0.0096053193
WnmjeDS, D(norm sigma)= -0.0001434705
WbmfeDS, D(norm sigma)= 0.0002713905
Fbe_FDD , D(norm sigma)= 0.0000000000
Fmj_DD, D(norm sigma)= 0.0000000000
WmnijDD, D(norm sigma)= 0.0000000000
WabefDD, D(norm sigma)= 0.0000000000
WmbejDD, D(norm sigma)= 0.0000000000
WmnefDD XAF, D(norm sigma)= 0.0000000000
WmnefDD XLI, D(norm sigma)= 0.0000000000
resetting norm
The G Matrix
0 1 2
0 0.189040135730532 0.000499581364108 -0.000140389834543
1 -0.000000000000000 0.303785050908225 -0.000152759713899
2 0.000000000000000 0.000000000000000 0.366508719821330
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.3190059925699
Norm of residual vector 0 after precondition 0.3190059925699
1 0.1890401357 1.89e-01 3.19e-01 N
Norm of residual vector af preconditioning 0.1377379952003
Norm of residual vector 1 before precondition 0.2724371975607
Norm of residual vector 1 after precondition 0.2724371975607
2 0.3037850509 3.04e-01 2.72e-01 N
Norm of residual vector af preconditioning 0.1771141550533
Norm of residual vector 2 before precondition 0.2628731325661
Norm of residual vector 2 after precondition 0.2628731325661
3 0.3665087198 3.67e-01 2.63e-01 N
Norm of residual vector af preconditioning 0.1707044666754
Iter=2 L=6 resetting norm
SigmaSS, D(norm sigma)= 0.0000050161
FSD , D(norm sigma)= 0.0198317679
WamefSD, D(norm sigma)= 0.2321374300
WmnieSD, D(norm sigma)= 0.0668815829
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= -0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
Fbe_FDD , D(norm sigma)= 1.1879014009
Fmj_DD, D(norm sigma)= 1.0201816719
WmnijDD, D(norm sigma)= 0.4841249676
WabefDD, D(norm sigma)= 0.5272850967
WmbejDD, D(norm sigma)= -1.6825839098
WmnefDD XAF, D(norm sigma)= 0.0076909933
WmnefDD XLI, D(norm sigma)= 0.0019240322
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0000017657
FSD , D(norm sigma)= 0.0124027402
WamefSD, D(norm sigma)= 0.0524753828
WmnieSD, D(norm sigma)= 0.2054584817
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= 0.0000000000
Fbe_FDD , D(norm sigma)= 0.5692794064
Fmj_DD, D(norm sigma)= 1.0138038461
WmnijDD, D(norm sigma)= 0.4678237076
WabefDD, D(norm sigma)= 0.2659121523
WmbejDD, D(norm sigma)= -1.1884290025
WmnefDD XAF, D(norm sigma)= 0.0090059854
WmnefDD XLI, D(norm sigma)= 0.0002874445
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0000029086
FSD , D(norm sigma)= 0.0131821734
WamefSD, D(norm sigma)= 0.0447754066
WmnieSD, D(norm sigma)= 0.2009153747
WmaijDS, D(norm sigma)= 0.0000000000
WabejDS, D(norm sigma)= 0.0000000000
WnmjeDS, D(norm sigma)= 0.0000000000
WbmfeDS, D(norm sigma)= -0.0000000000
Fbe_FDD , D(norm sigma)= 0.6175102359
Fmj_DD, D(norm sigma)= 1.0326150023
WmnijDD, D(norm sigma)= 0.4746930097
WabefDD, D(norm sigma)= 0.2359803675
WmbejDD, D(norm sigma)= -1.1666829408
WmnefDD XAF, D(norm sigma)= 0.0088733256
WmnefDD XLI, D(norm sigma)= 0.0000416223
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
5
0 0.000779676333984
1 -0.006712476942665
2 -0.251718669624086
3 0.021256853721860
4 0.033178014282767
5 1.360986698001885
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0609345254231
Norm of residual vector 0 after precondition 0.0609345254231
1 0.1314769407 -5.76e-02 6.09e-02 N
Norm of residual vector af preconditioning 0.0335970868394
Norm of residual vector 1 before precondition 0.0612597807428
Norm of residual vector 1 after precondition 0.0612597807428
2 0.2404975362 -6.33e-02 6.13e-02 N
Norm of residual vector af preconditioning 0.0405480232079
Norm of residual vector 2 before precondition 0.0573074224455
Norm of residual vector 2 after precondition 0.0573074224455
3 0.3081878349 -5.83e-02 5.73e-02 N
Norm of residual vector af preconditioning 0.0407533251160
Iter=3 L=9 resetting norm
SigmaSS, D(norm sigma)= 0.5011594314
FSD , D(norm sigma)= -0.0002214709
WamefSD, D(norm sigma)= 0.0031053769
WmnieSD, D(norm sigma)= 0.0080994315
WmaijDS, D(norm sigma)= 0.0146031514
WabejDS, D(norm sigma)= 0.0035957864
WnmjeDS, D(norm sigma)= 0.0002880243
WbmfeDS, D(norm sigma)= -0.0000594225
Fbe_FDD , D(norm sigma)= 0.6939809498
Fmj_DD, D(norm sigma)= 0.7141073588
WmnijDD, D(norm sigma)= 0.3777784806
WabefDD, D(norm sigma)= 0.3358220617
WmbejDD, D(norm sigma)= -1.2117955009
WmnefDD XAF, D(norm sigma)= 0.0018363176
WmnefDD XLI, D(norm sigma)= 0.0000412241
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3306998282
FSD , D(norm sigma)= 0.0001242438
WamefSD, D(norm sigma)= -0.0070337025
WmnieSD, D(norm sigma)= 0.0241395215
WmaijDS, D(norm sigma)= 0.0185558172
WabejDS, D(norm sigma)= -0.0014017911
WnmjeDS, D(norm sigma)= 0.0001340476
WbmfeDS, D(norm sigma)= 0.0001093300
Fbe_FDD , D(norm sigma)= 0.5145162014
Fmj_DD, D(norm sigma)= 0.8534290126
WmnijDD, D(norm sigma)= 0.4305623032
WabefDD, D(norm sigma)= 0.2473469537
WmbejDD, D(norm sigma)= -1.1088632554
WmnefDD XAF, D(norm sigma)= 0.0012783213
WmnefDD XLI, D(norm sigma)= 0.0001674780
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3439446604
FSD , D(norm sigma)= -0.0004408824
WamefSD, D(norm sigma)= -0.0136207678
WmnieSD, D(norm sigma)= 0.0217453492
WmaijDS, D(norm sigma)= 0.0173258330
WabejDS, D(norm sigma)= -0.0015182184
WnmjeDS, D(norm sigma)= -0.0000012805
WbmfeDS, D(norm sigma)= 0.0000305733
Fbe_FDD , D(norm sigma)= 0.4722958409
Fmj_DD, D(norm sigma)= 0.8778763628
WmnijDD, D(norm sigma)= 0.4452276170
WabefDD, D(norm sigma)= 0.2297929914
WmbejDD, D(norm sigma)= -1.1272136165
WmnefDD XAF, D(norm sigma)= 0.0013855169
WmnefDD XLI, D(norm sigma)= 0.0000655412
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
5 6 7 8
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0329760673836
Norm of residual vector 0 after precondition 0.0329760673836
1 0.1285858470 -2.89e-03 3.30e-02 N
Norm of residual vector af preconditioning 0.0225422436245
Norm of residual vector 1 before precondition 0.0213691820412
Norm of residual vector 1 after precondition 0.0213691820412
2 0.2370804154 -3.42e-03 2.14e-02 N
Norm of residual vector af preconditioning 0.0159700988329
Norm of residual vector 2 before precondition 0.0225377814181
Norm of residual vector 2 after precondition 0.0225377814181
3 0.3046372307 -3.55e-03 2.25e-02 N
Norm of residual vector af preconditioning 0.0181820232502
Iter=4 L=12 resetting norm
SigmaSS, D(norm sigma)= 0.3810100624
FSD , D(norm sigma)= -0.0003996158
WamefSD, D(norm sigma)= 0.0174657649
WmnieSD, D(norm sigma)= 0.0220516608
WmaijDS, D(norm sigma)= 0.0150650160
WabejDS, D(norm sigma)= 0.0022538223
WnmjeDS, D(norm sigma)= 0.0000678120
WbmfeDS, D(norm sigma)= -0.0000143131
Fbe_FDD , D(norm sigma)= 0.6515540566
Fmj_DD, D(norm sigma)= 0.6809134702
WmnijDD, D(norm sigma)= 0.3873899004
WabefDD, D(norm sigma)= 0.3608537746
WmbejDD, D(norm sigma)= -1.1033945090
WmnefDD XAF, D(norm sigma)= 0.0015200931
WmnefDD XLI, D(norm sigma)= 0.0005689577
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2498378245
FSD , D(norm sigma)= -0.0003580975
WamefSD, D(norm sigma)= -0.0051795040
WmnieSD, D(norm sigma)= 0.0216338522
WmaijDS, D(norm sigma)= 0.0166250648
WabejDS, D(norm sigma)= 0.0041952995
WnmjeDS, D(norm sigma)= 0.0000733187
WbmfeDS, D(norm sigma)= -0.0002307466
Fbe_FDD , D(norm sigma)= 0.4949687494
Fmj_DD, D(norm sigma)= 0.8507642436
WmnijDD, D(norm sigma)= 0.4234231941
WabefDD, D(norm sigma)= 0.2576831205
WmbejDD, D(norm sigma)= -1.0088628893
WmnefDD XAF, D(norm sigma)= 0.0020549370
WmnefDD XLI, D(norm sigma)= 0.0003919198
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2026966309
FSD , D(norm sigma)= -0.0005904017
WamefSD, D(norm sigma)= -0.0023928554
WmnieSD, D(norm sigma)= 0.0105571185
WmaijDS, D(norm sigma)= 0.0149609131
WabejDS, D(norm sigma)= 0.0026155810
WnmjeDS, D(norm sigma)= -0.0000120264
WbmfeDS, D(norm sigma)= 0.0000229584
Fbe_FDD , D(norm sigma)= 0.5567191100
Fmj_DD, D(norm sigma)= 0.8715124079
WmnijDD, D(norm sigma)= 0.4345410528
WabefDD, D(norm sigma)= 0.2602181204
WmbejDD, D(norm sigma)= -0.9921695051
WmnefDD XAF, D(norm sigma)= 0.0021658659
WmnefDD XLI, D(norm sigma)= 0.0001644390
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
10 11
0 0.005098194167009 0.003315152907869
1 -0.040717830775470 0.009684064806289
2 -0.003871012098902 0.045075218702444
3 -0.027413539312391 -0.010158697258963
4 0.163883472452708 -0.035834049379077
5 -0.001739037203823 -0.182764593782630
6 -0.001170489729104 -0.006013320636783
7 0.254724577490300 -0.022897777102903
8 -0.000376514747559 0.271591254579776
9 -0.014396978553678 -0.016482750202272
10 1.124100300869159 -0.110134193653117
11 -0.110429832637869 1.199718405847088
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0350044701728
Norm of residual vector 0 after precondition 0.0350044701728
1 0.1265097944 -2.08e-03 3.50e-02 N
Norm of residual vector af preconditioning 0.0208786328457
Norm of residual vector 1 before precondition 0.0189842826661
Norm of residual vector 1 after precondition 0.0189842826661
2 0.2365253135 -5.55e-04 1.90e-02 N
Norm of residual vector af preconditioning 0.0128324634697
Norm of residual vector 2 before precondition 0.0433293571496
Norm of residual vector 2 after precondition 0.0433293571496
3 0.3032616651 -1.38e-03 4.33e-02 N
Norm of residual vector af preconditioning 0.0295687750362
Iter=5 L=15 resetting norm
SigmaSS, D(norm sigma)= 0.4166452359
FSD , D(norm sigma)= 0.0003092716
WamefSD, D(norm sigma)= 0.0031662043
WmnieSD, D(norm sigma)= 0.0194211771
WmaijDS, D(norm sigma)= 0.0089030610
WabejDS, D(norm sigma)= 0.0019361005
WnmjeDS, D(norm sigma)= 0.0001146604
WbmfeDS, D(norm sigma)= 0.0000667274
Fbe_FDD , D(norm sigma)= 0.7095432646
Fmj_DD, D(norm sigma)= 0.8217156439
WmnijDD, D(norm sigma)= 0.4250933791
WabefDD, D(norm sigma)= 0.3576341083
WmbejDD, D(norm sigma)= -1.1739442670
WmnefDD XAF, D(norm sigma)= 0.0029987983
WmnefDD XLI, D(norm sigma)= 0.0005967374
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3592602893
FSD , D(norm sigma)= 0.0000161793
WamefSD, D(norm sigma)= -0.0288611231
WmnieSD, D(norm sigma)= 0.0195449028
WmaijDS, D(norm sigma)= 0.0274986108
WabejDS, D(norm sigma)= 0.0033012219
WnmjeDS, D(norm sigma)= 0.0000294867
WbmfeDS, D(norm sigma)= -0.0002137714
Fbe_FDD , D(norm sigma)= 0.4596689562
Fmj_DD, D(norm sigma)= 0.8491319692
WmnijDD, D(norm sigma)= 0.3758686668
WabefDD, D(norm sigma)= 0.2315902603
WmbejDD, D(norm sigma)= -0.9841846032
WmnefDD XAF, D(norm sigma)= 0.0009486355
WmnefDD XLI, D(norm sigma)= 0.0002959219
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3654332331
FSD , D(norm sigma)= -0.0013260012
WamefSD, D(norm sigma)= -0.0074696605
WmnieSD, D(norm sigma)= 0.0063961309
WmaijDS, D(norm sigma)= 0.0284964252
WabejDS, D(norm sigma)= 0.0012917340
WnmjeDS, D(norm sigma)= 0.0000257190
WbmfeDS, D(norm sigma)= 0.0000556256
Fbe_FDD , D(norm sigma)= 0.4893000758
Fmj_DD, D(norm sigma)= 0.7680428663
WmnijDD, D(norm sigma)= 0.3567781801
WabefDD, D(norm sigma)= 0.2472928007
WmbejDD, D(norm sigma)= -0.9651400296
WmnefDD XAF, D(norm sigma)= 0.0008821674
WmnefDD XLI, D(norm sigma)= 0.0000364904
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0255893609705
Norm of residual vector 0 after precondition 0.0255893609705
1 0.1240764207 -2.43e-03 2.56e-02 N
Norm of residual vector af preconditioning 0.0152722205259
Norm of residual vector 1 before precondition 0.1459980664188
Norm of residual vector 1 after precondition 0.1459980664188
2 0.2199574796 -1.66e-02 1.46e-01 N
Norm of residual vector af preconditioning 0.0949041305852
Norm of residual vector 2 before precondition 0.0401555638210
Norm of residual vector 2 after precondition 0.0401555638210
3 0.2373196612 -6.59e-02 4.02e-02 N
Norm of residual vector af preconditioning 0.0264640420986
Iter=6 L=18 resetting norm
SigmaSS, D(norm sigma)= 0.5731374229
FSD , D(norm sigma)= 0.0005829606
WamefSD, D(norm sigma)= 0.0048609059
WmnieSD, D(norm sigma)= 0.0073394037
WmaijDS, D(norm sigma)= 0.0132800810
WabejDS, D(norm sigma)= -0.0014047224
WnmjeDS, D(norm sigma)= 0.0001083914
WbmfeDS, D(norm sigma)= -0.0000947677
Fbe_FDD , D(norm sigma)= 0.6529435266
Fmj_DD, D(norm sigma)= 0.7648476948
WmnijDD, D(norm sigma)= 0.3850126452
WabefDD, D(norm sigma)= 0.2776082940
WmbejDD, D(norm sigma)= -1.0516653814
WmnefDD XAF, D(norm sigma)= 0.0016710891
WmnefDD XLI, D(norm sigma)= 0.0003082396
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2915833882
FSD , D(norm sigma)= -0.0001344625
WamefSD, D(norm sigma)= -0.0106922163
WmnieSD, D(norm sigma)= 0.0000378446
WmaijDS, D(norm sigma)= 0.0280616899
WabejDS, D(norm sigma)= 0.0034165910
WnmjeDS, D(norm sigma)= 0.0000638360
WbmfeDS, D(norm sigma)= 0.0000640441
Fbe_FDD , D(norm sigma)= 0.5985947968
Fmj_DD, D(norm sigma)= 0.7796369847
WmnijDD, D(norm sigma)= 0.3907018819
WabefDD, D(norm sigma)= 0.2921962440
WmbejDD, D(norm sigma)= -1.1505513965
WmnefDD XAF, D(norm sigma)= 0.0007145985
WmnefDD XLI, D(norm sigma)= 0.0000592384
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2647555056
FSD , D(norm sigma)= 0.0014629169
WamefSD, D(norm sigma)= 0.0023654533
WmnieSD, D(norm sigma)= 0.0028235905
WmaijDS, D(norm sigma)= 0.0226325389
WabejDS, D(norm sigma)= 0.0071419038
WnmjeDS, D(norm sigma)= 0.0001453936
WbmfeDS, D(norm sigma)= -0.0000446689
Fbe_FDD , D(norm sigma)= 0.6266578131
Fmj_DD, D(norm sigma)= 0.8680827870
WmnijDD, D(norm sigma)= 0.4185504095
WabefDD, D(norm sigma)= 0.2519145403
WmbejDD, D(norm sigma)= -0.9787529777
WmnefDD XAF, D(norm sigma)= 0.0010284314
WmnefDD XLI, D(norm sigma)= 0.0002150385
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
15 -0.010142765877981 -0.025569922176306 0.394623181922861 0.013562000263767 0.069420513181470
16 0.010586680622848 -0.080919158747280 -0.065281504271016 -0.071712321453172 -0.073754825737340
17 0.158665329550208 -0.030482521082134 0.050951034556711 -0.341286866900570 0.129131121495008
15 16 17
0 0.015721655600937 -0.000138838695817 0.002768205552208
1 -0.003380109017100 -0.002438773431719 -0.017467733549274
2 -0.005409134652735 0.008170834294887 -0.005753544321589
3 -0.124544260331011 0.021516028309471 -0.004483238602294
4 0.002005561303157 -0.000937172168212 0.064607150011602
5 0.033176288059690 -0.006199519913767 0.012934669117311
6 0.282514169195365 0.029833912759590 -0.027597060150066
7 0.017107172528336 0.060870028598295 0.091551233108252
8 0.015669682494915 0.105338917138248 -0.029512463889662
9 0.219245598290042 0.088281603826662 -0.049920875081602
10 -0.009663116182376 0.011049185234199 0.157082249678512
11 -0.024958827092399 -0.080331701486986 -0.030042565902178
12 0.392865309496974 -0.066080083272941 0.051241300406746
13 0.011851482721345 -0.071597128098289 -0.340566208780522
14 0.071776597713375 -0.074069866497496 0.128639559834123
15 1.299170476373660 -0.036137261909563 -0.035291055845227
16 -0.034401901759337 1.033311353216487 -0.016195699815511
17 -0.037337972962041 -0.014930012813205 1.265406826153314
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0132512341145
Norm of residual vector 0 after precondition 0.0132512341145
1 0.1231648758 -9.12e-04 1.33e-02 N
Norm of residual vector af preconditioning 0.0081433685359
Norm of residual vector 1 before precondition 0.0678375206349
Norm of residual vector 1 after precondition 0.0678375206349
2 0.1989862672 -2.10e-02 6.78e-02 N
Norm of residual vector af preconditioning 0.0452933912235
Norm of residual vector 2 before precondition 0.0090080357885
Norm of residual vector 2 after precondition 0.0090080357885
3 0.2368341988 -4.85e-04 9.01e-03 N
Norm of residual vector af preconditioning 0.0063534537955
Iter=7 L=21 resetting norm
SigmaSS, D(norm sigma)= 0.4067746057
FSD , D(norm sigma)= -0.0000330036
WamefSD, D(norm sigma)= 0.0355340538
WmnieSD, D(norm sigma)= -0.0124918266
WmaijDS, D(norm sigma)= 0.0158542323
WabejDS, D(norm sigma)= 0.0052678647
WnmjeDS, D(norm sigma)= 0.0000825753
WbmfeDS, D(norm sigma)= 0.0002522737
Fbe_FDD , D(norm sigma)= 0.8401357142
Fmj_DD, D(norm sigma)= 0.7804481925
WmnijDD, D(norm sigma)= 0.4023480747
WabefDD, D(norm sigma)= 0.2851974159
WmbejDD, D(norm sigma)= -1.0241196174
WmnefDD XAF, D(norm sigma)= 0.0020868551
WmnefDD XLI, D(norm sigma)= 0.0001591598
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2543421869
FSD , D(norm sigma)= -0.0005099265
WamefSD, D(norm sigma)= 0.0037703737
WmnieSD, D(norm sigma)= 0.0421483114
WmaijDS, D(norm sigma)= 0.0204610013
WabejDS, D(norm sigma)= 0.0006663486
WnmjeDS, D(norm sigma)= 0.0000427903
WbmfeDS, D(norm sigma)= 0.0000022648
Fbe_FDD , D(norm sigma)= 0.5667300041
Fmj_DD, D(norm sigma)= 0.8336212180
WmnijDD, D(norm sigma)= 0.4176313241
WabefDD, D(norm sigma)= 0.2598483776
WmbejDD, D(norm sigma)= -1.0798344331
WmnefDD XAF, D(norm sigma)= 0.0020132333
WmnefDD XLI, D(norm sigma)= 0.0002155885
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3287483340
FSD , D(norm sigma)= 0.0015081853
WamefSD, D(norm sigma)= -0.0062123105
WmnieSD, D(norm sigma)= 0.0140409425
WmaijDS, D(norm sigma)= 0.0156114475
WabejDS, D(norm sigma)= 0.0028194294
WnmjeDS, D(norm sigma)= -0.0000286399
WbmfeDS, D(norm sigma)= -0.0000427054
Fbe_FDD , D(norm sigma)= 0.5967680771
Fmj_DD, D(norm sigma)= 0.9125731671
WmnijDD, D(norm sigma)= 0.4150013444
WabefDD, D(norm sigma)= 0.2390793453
WmbejDD, D(norm sigma)= -1.0420611740
WmnefDD XAF, D(norm sigma)= 0.0011962530
WmnefDD XLI, D(norm sigma)= 0.0000874405
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
18 -0.018904188838142 -0.001779256090754 0.003186869664826 0.086541375083173 0.008108230409318
19 0.009165857245286 -0.000151599577834 0.012957994896805 -0.050585539217289 -0.004421297893762
20 -0.005217189116870 -0.006959844693463 0.002590660662165 0.024423962955228 0.054933390560804
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
18 0.001284611670162 0.078924055455005 -0.002067091607504 0.038940582637864 0.233431973653085
19 -0.048202346008798 0.024092367744465 0.030604320884128 0.070834320939664 0.019735014685039
20 -0.011542781676957 -0.001491682168645 -0.098955976691674 -0.001349049624255 -0.016962318039456
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
15 -0.010142765877981 -0.025569922176306 0.394623181922861 0.013562000263767 0.069420513181470
16 0.010586680622848 -0.080919158747280 -0.065281504271016 -0.071712321453172 -0.073754825737340
17 0.158665329550208 -0.030482521082134 0.050951034556711 -0.341286866900570 0.129131121495008
18 0.005589993647367 -0.002069946946906 -0.243261932645109 -0.000694209572859 -0.026518109904470
19 0.057542536603134 0.095754122584608 0.034200715007757 0.007910152392609 -0.119885182152070
20 0.076163482272459 -0.038075624697095 0.017449039460343 0.174167367755263 -0.070239643078934
15 16 17 18 19
0 0.015721655600937 -0.000138838695817 0.002768205552208 -0.020820265136205 0.007780441300443
1 -0.003380109017100 -0.002438773431719 -0.017467733549274 -0.001661622615630 -0.000536941291890
2 -0.005409134652735 0.008170834294887 -0.005753544321589 0.000336510186211 0.011521305102478
3 -0.124544260331011 0.021516028309471 -0.004483238602294 0.083211541217597 -0.050709790778530
4 0.002005561303157 -0.000937172168212 0.064607150011602 0.007276600554484 -0.003792098235292
5 0.033176288059690 -0.006199519913767 0.012934669117311 0.000014005345583 -0.047347448448031
6 0.282514169195365 0.029833912759590 -0.027597060150066 0.083323575649879 0.024479225956324
7 0.017107172528336 0.060870028598295 0.091551233108252 -0.001586030171203 0.031648945805041
8 0.015669682494915 0.105338917138248 -0.029512463889662 0.038443932747446 0.070556522945454
9 0.219245598290042 0.088281603826662 -0.049920875081602 0.234110094295735 0.017744209583477
10 -0.009663116182376 0.011049185234199 0.157082249678512 0.005992804742790 0.057453543085638
11 -0.024958827092399 -0.080331701486986 -0.030042565902178 -0.001404017567578 0.094853465199918
12 0.392865309496974 -0.066080083272941 0.051241300406746 -0.244629641654264 0.035089799977431
13 0.011851482721345 -0.071597128098289 -0.340566208780522 -0.001942629083226 0.008938509860913
14 0.071776597713375 -0.074069866497496 0.128639559834123 -0.025089560110514 -0.117777309298290
15 1.299170476373660 -0.036137261909563 -0.035291055845227 0.456872392750061 0.075123392533208
16 -0.034401901759337 1.033311353216487 -0.016195699815511 -0.066084431773806 0.252936881326100
17 -0.037337972962041 -0.014930012813205 1.265406826153314 -0.036585494047402 0.028796020712439
18 0.458256896615368 -0.065908399954246 -0.036352668735148 1.314059430310261 -0.110031931021440
19 0.075943282757865 0.251151653717217 0.028619328668253 -0.111574300639251 1.098399266882963
20 -0.005352481168134 0.011079327416172 0.349648943221562 0.039426262481455 0.017936915600356
20
0 -0.004612226519000
1 -0.007786116062883
2 0.002707612294028
3 0.024260940016155
4 0.055291710095701
5 -0.010837430721191
6 -0.002093251858793
7 -0.098575877090147
8 -0.002008715894383
9 -0.017525299008048
10 0.075471070846247
11 -0.037647629781113
12 0.017007931734490
13 0.173240177104983
14 -0.070723815302993
15 -0.005977058511766
16 0.009946165657453
17 0.350037924143851
18 0.037971417085480
19 0.018014303189711
20 1.250251434850025
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0058494393806
Norm of residual vector 0 after precondition 0.0058494393806
1 0.1229783581 -1.87e-04 5.85e-03 N
Norm of residual vector af preconditioning 0.0032395388832
Norm of residual vector 1 before precondition 0.0327086724730
Norm of residual vector 1 after precondition 0.0327086724730
2 0.1939774363 -5.01e-03 3.27e-02 N
Norm of residual vector af preconditioning 0.0189863320887
Norm of residual vector 2 before precondition 0.0043677316515
Norm of residual vector 2 after precondition 0.0043677316515
3 0.2367801705 -5.40e-05 4.37e-03 N
Norm of residual vector af preconditioning 0.0026178368177
Iter=8 L=24 resetting norm
SigmaSS, D(norm sigma)= 0.4827223618
FSD , D(norm sigma)= -0.0001845518
WamefSD, D(norm sigma)= 0.0025573987
WmnieSD, D(norm sigma)= 0.0050034271
WmaijDS, D(norm sigma)= 0.0123715306
WabejDS, D(norm sigma)= 0.0025212939
WnmjeDS, D(norm sigma)= -0.0000119029
WbmfeDS, D(norm sigma)= -0.0000877103
Fbe_FDD , D(norm sigma)= 0.7493472604
Fmj_DD, D(norm sigma)= 0.7935783398
WmnijDD, D(norm sigma)= 0.4076670529
WabefDD, D(norm sigma)= 0.2660015522
WmbejDD, D(norm sigma)= -0.9798819350
WmnefDD XAF, D(norm sigma)= 0.0012229371
WmnefDD XLI, D(norm sigma)= 0.0001997060
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2258426850
FSD , D(norm sigma)= 0.0003811829
WamefSD, D(norm sigma)= 0.0120247033
WmnieSD, D(norm sigma)= 0.0197976509
WmaijDS, D(norm sigma)= 0.0074954167
WabejDS, D(norm sigma)= 0.0010846639
WnmjeDS, D(norm sigma)= -0.0000087334
WbmfeDS, D(norm sigma)= -0.0000124457
Fbe_FDD , D(norm sigma)= 0.6234002085
Fmj_DD, D(norm sigma)= 0.9415562437
WmnijDD, D(norm sigma)= 0.4456816278
WabefDD, D(norm sigma)= 0.2450260957
WmbejDD, D(norm sigma)= -1.1123327112
WmnefDD XAF, D(norm sigma)= 0.0025238580
WmnefDD XLI, D(norm sigma)= 0.0000442456
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2688221293
FSD , D(norm sigma)= 0.0002153409
WamefSD, D(norm sigma)= 0.0048628477
WmnieSD, D(norm sigma)= 0.0264400368
WmaijDS, D(norm sigma)= 0.0122487274
WabejDS, D(norm sigma)= 0.0002027452
WnmjeDS, D(norm sigma)= -0.0000098946
WbmfeDS, D(norm sigma)= -0.0000204487
Fbe_FDD , D(norm sigma)= 0.6426790429
Fmj_DD, D(norm sigma)= 0.9495374733
WmnijDD, D(norm sigma)= 0.4221968611
WabefDD, D(norm sigma)= 0.2505062106
WmbejDD, D(norm sigma)= -1.1069836796
WmnefDD XAF, D(norm sigma)= 0.0009566833
WmnefDD XLI, D(norm sigma)= 0.0005466289
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
18 -0.018904188838142 -0.001779256090754 0.003186869664826 0.086541375083173 0.008108230409318
19 0.009165857245286 -0.000151599577834 0.012957994896805 -0.050585539217289 -0.004421297893762
20 -0.005217189116870 -0.006959844693463 0.002590660662165 0.024423962955228 0.054933390560804
21 0.000895967241211 0.000044669274978 -0.005370147562490 -0.034719619654841 -0.002373400776302
22 0.012239987109569 0.000424730711392 -0.000862690149321 -0.075143992405024 -0.001162890371752
23 -0.001130041599472 0.002704373446708 0.002569087075417 0.001096364587216 -0.017778666207045
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
18 0.001284611670162 0.078924055455005 -0.002067091607504 0.038940582637864 0.233431973653085
19 -0.048202346008798 0.024092367744465 0.030604320884128 0.070834320939664 0.019735014685039
20 -0.011542781676957 -0.001491682168645 -0.098955976691674 -0.001349049624255 -0.016962318039456
21 0.023451469987770 0.112997359037360 -0.002966751736648 -0.010974683114466 0.050097893214952
22 -0.010131139671936 0.061880720127493 -0.003177189189520 -0.045285708448029 0.038936164508594
23 -0.009466292664620 0.014480078452824 0.043402390481703 0.000073279401643 0.021763497667657
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
15 -0.010142765877981 -0.025569922176306 0.394623181922861 0.013562000263767 0.069420513181470
16 0.010586680622848 -0.080919158747280 -0.065281504271016 -0.071712321453172 -0.073754825737340
17 0.158665329550208 -0.030482521082134 0.050951034556711 -0.341286866900570 0.129131121495008
18 0.005589993647367 -0.002069946946906 -0.243261932645109 -0.000694209572859 -0.026518109904470
19 0.057542536603134 0.095754122584608 0.034200715007757 0.007910152392609 -0.119885182152070
20 0.076163482272459 -0.038075624697095 0.017449039460343 0.174167367755263 -0.070239643078934
21 -0.031059194421459 -0.008661510794513 0.120088154214782 -0.038263461302918 -0.027610208122345
22 -0.007379616327667 0.025227745619878 -0.000444734502938 0.027979435450594 0.074114343905950
23 0.048879705582906 -0.006074884963711 -0.017146524263700 -0.082720675444057 -0.015122588695591
15 16 17 18 19
0 0.015721655600937 -0.000138838695817 0.002768205552208 -0.020820265136205 0.007780441300443
1 -0.003380109017100 -0.002438773431719 -0.017467733549274 -0.001661622615630 -0.000536941291890
2 -0.005409134652735 0.008170834294887 -0.005753544321589 0.000336510186211 0.011521305102478
3 -0.124544260331011 0.021516028309471 -0.004483238602294 0.083211541217597 -0.050709790778530
4 0.002005561303157 -0.000937172168212 0.064607150011602 0.007276600554484 -0.003792098235292
5 0.033176288059690 -0.006199519913767 0.012934669117311 0.000014005345583 -0.047347448448031
6 0.282514169195365 0.029833912759590 -0.027597060150066 0.083323575649879 0.024479225956324
7 0.017107172528336 0.060870028598295 0.091551233108252 -0.001586030171203 0.031648945805041
8 0.015669682494915 0.105338917138248 -0.029512463889662 0.038443932747446 0.070556522945454
9 0.219245598290042 0.088281603826662 -0.049920875081602 0.234110094295735 0.017744209583477
10 -0.009663116182376 0.011049185234199 0.157082249678512 0.005992804742790 0.057453543085638
11 -0.024958827092399 -0.080331701486986 -0.030042565902178 -0.001404017567578 0.094853465199918
12 0.392865309496974 -0.066080083272941 0.051241300406746 -0.244629641654264 0.035089799977431
13 0.011851482721345 -0.071597128098289 -0.340566208780522 -0.001942629083226 0.008938509860913
14 0.071776597713375 -0.074069866497496 0.128639559834123 -0.025089560110514 -0.117777309298290
15 1.299170476373660 -0.036137261909563 -0.035291055845227 0.456872392750061 0.075123392533208
16 -0.034401901759337 1.033311353216487 -0.016195699815511 -0.066084431773806 0.252936881326100
17 -0.037337972962041 -0.014930012813205 1.265406826153314 -0.036585494047402 0.028796020712439
18 0.458256896615368 -0.065908399954246 -0.036352668735148 1.314059430310261 -0.110031931021440
19 0.075943282757865 0.251151653717217 0.028619328668253 -0.111574300639251 1.098399266882963
20 -0.005352481168134 0.011079327416172 0.349648943221562 0.039426262481455 0.017936915600356
21 0.129001968982200 -0.045028793028522 0.021832112083405 -0.418199332145377 0.120536157986425
22 0.087857565615758 -0.063742868720825 -0.044200534416863 0.089358838979616 0.351784529264854
23 -0.006808814005651 -0.029216355386161 0.186970959061370 0.005578514473782 -0.008721853139148
20 21 22 23
0 -0.004612226519000 0.005407865191281 0.010571616571020 -0.000948280797957
1 -0.007786116062883 0.000096963109961 0.000028856701597 0.003123708907058
2 0.002707612294028 -0.006083949719249 0.001770579895129 0.002518222786295
3 0.024260940016155 -0.034675768513183 -0.073606631785744 0.001342957632267
4 0.055291710095701 -0.002233991467093 -0.001394443941258 -0.016795825468746
5 -0.010837430721191 0.022743529089217 -0.009082304016313 -0.009727787074731
6 -0.002093251858793 0.113943717529102 0.063848289718400 0.014312312444143
7 -0.098575877090147 -0.005206450621634 -0.002339276809231 0.044368912895155
8 -0.002008715894383 -0.012547050309993 -0.045009966752557 0.000057800590892
9 -0.017525299008048 0.054555524345115 0.038229965802350 0.021885853553852
10 0.075471070846247 -0.030656789010877 -0.007363591401623 0.049100121530869
11 -0.037647629781113 -0.007600458808878 0.024069717047477 -0.006517031227848
12 0.017007931734490 0.116456608651392 0.000384104531920 -0.017318318081520
13 0.173240177104983 -0.040980440034949 0.029046262084462 -0.083143162286626
14 -0.070723815302993 -0.028343763636404 0.076761827576898 -0.015197946750675
15 -0.005977058511766 0.128625110854053 0.088078320058884 -0.007395593461086
16 0.009946165657453 -0.046476726080404 -0.060539620880150 -0.028452381627314
17 0.350037924143851 0.020738797087393 -0.046304508558595 0.187621542480581
18 0.037971417085480 -0.417859899763844 0.091676306977638 0.003769816204046
19 0.018014303189711 0.119720700063395 0.353864579395929 -0.008394883277179
20 1.250251434850025 0.040253052643113 -0.017038001896562 -0.376827801479267
21 0.040014226275760 1.401539635267766 0.071073935159596 -0.004057068006900
22 -0.017032609162266 0.072334963399805 1.215832194847434 0.018039804143816
23 -0.376023449192865 -0.002969759657733 0.019081719325987 1.252488396975684
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0020383948145
Norm of residual vector 0 after precondition 0.0020383948145
1 0.1229371817 -4.12e-05 2.04e-03 N
Norm of residual vector af preconditioning 0.0011632548752
Norm of residual vector 1 before precondition 0.0126974616417
Norm of residual vector 1 after precondition 0.0126974616417
2 0.1931002806 -8.77e-04 1.27e-02 N
Norm of residual vector af preconditioning 0.0077616901253
Norm of residual vector 2 before precondition 0.0018444286421
Norm of residual vector 2 after precondition 0.0018444286421
3 0.2367683618 -1.18e-05 1.84e-03 N
Norm of residual vector af preconditioning 0.0011877243179
Iter=9 L=27 resetting norm
SigmaSS, D(norm sigma)= 0.3601589942
FSD , D(norm sigma)= 0.0010945965
WamefSD, D(norm sigma)= 0.0196265110
WmnieSD, D(norm sigma)= 0.0094181594
WmaijDS, D(norm sigma)= 0.0089012866
WabejDS, D(norm sigma)= 0.0007513032
WnmjeDS, D(norm sigma)= 0.0000044626
WbmfeDS, D(norm sigma)= -0.0000253707
Fbe_FDD , D(norm sigma)= 0.6771591703
Fmj_DD, D(norm sigma)= 0.8910778992
WmnijDD, D(norm sigma)= 0.4429214199
WabefDD, D(norm sigma)= 0.2518226791
WmbejDD, D(norm sigma)= -1.0350724969
WmnefDD XAF, D(norm sigma)= 0.0018808724
WmnefDD XLI, D(norm sigma)= 0.0000703540
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3408782776
FSD , D(norm sigma)= 0.0004047664
WamefSD, D(norm sigma)= -0.0007679707
WmnieSD, D(norm sigma)= -0.0038066536
WmaijDS, D(norm sigma)= 0.0254189610
WabejDS, D(norm sigma)= 0.0025037197
WnmjeDS, D(norm sigma)= 0.0000499335
WbmfeDS, D(norm sigma)= 0.0000990590
Fbe_FDD , D(norm sigma)= 0.7369871310
Fmj_DD, D(norm sigma)= 0.7812721492
WmnijDD, D(norm sigma)= 0.3845896178
WabefDD, D(norm sigma)= 0.2596598667
WmbejDD, D(norm sigma)= -1.0340937054
WmnefDD XAF, D(norm sigma)= 0.0010397928
WmnefDD XLI, D(norm sigma)= 0.0001615217
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2647394669
FSD , D(norm sigma)= -0.0006920863
WamefSD, D(norm sigma)= -0.0037002224
WmnieSD, D(norm sigma)= 0.0042577943
WmaijDS, D(norm sigma)= 0.0130755747
WabejDS, D(norm sigma)= 0.0030546411
WnmjeDS, D(norm sigma)= 0.0000280011
WbmfeDS, D(norm sigma)= 0.0000378128
Fbe_FDD , D(norm sigma)= 0.6226324700
Fmj_DD, D(norm sigma)= 0.9487124285
WmnijDD, D(norm sigma)= 0.4451915835
WabefDD, D(norm sigma)= 0.2271046480
WmbejDD, D(norm sigma)= -1.0679087775
WmnefDD XAF, D(norm sigma)= 0.0008972819
WmnefDD XLI, D(norm sigma)= 0.0000531847
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
18 -0.018904188838142 -0.001779256090754 0.003186869664826 0.086541375083173 0.008108230409318
19 0.009165857245286 -0.000151599577834 0.012957994896805 -0.050585539217289 -0.004421297893762
20 -0.005217189116870 -0.006959844693463 0.002590660662165 0.024423962955228 0.054933390560804
21 0.000895967241211 0.000044669274978 -0.005370147562490 -0.034719619654841 -0.002373400776302
22 0.012239987109569 0.000424730711392 -0.000862690149321 -0.075143992405024 -0.001162890371752
23 -0.001130041599472 0.002704373446708 0.002569087075417 0.001096364587216 -0.017778666207045
24 -0.005948302042766 -0.002080676309515 -0.002397283090931 0.032238259780190 0.009288109663945
25 0.010308957301895 0.000790788941417 0.002498697339930 -0.030024279641146 0.004551300562017
26 -0.001194789560431 -0.022794513223122 -0.000618456580437 0.006706690954470 0.080596221512376
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
18 0.001284611670162 0.078924055455005 -0.002067091607504 0.038940582637864 0.233431973653085
19 -0.048202346008798 0.024092367744465 0.030604320884128 0.070834320939664 0.019735014685039
20 -0.011542781676957 -0.001491682168645 -0.098955976691674 -0.001349049624255 -0.016962318039456
21 0.023451469987770 0.112997359037360 -0.002966751736648 -0.010974683114466 0.050097893214952
22 -0.010131139671936 0.061880720127493 -0.003177189189520 -0.045285708448029 0.038936164508594
23 -0.009466292664620 0.014480078452824 0.043402390481703 0.000073279401643 0.021763497667657
24 0.019067682600610 0.002762843164659 -0.010151748602572 0.025727189177566 0.034450509202982
25 -0.007816495432738 -0.081332178337641 -0.026165917670335 0.038606585865338 -0.128692046115375
26 0.005145795257310 -0.009199322708559 0.046006818328582 0.013729747925396 0.002194943210895
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
15 -0.010142765877981 -0.025569922176306 0.394623181922861 0.013562000263767 0.069420513181470
16 0.010586680622848 -0.080919158747280 -0.065281504271016 -0.071712321453172 -0.073754825737340
17 0.158665329550208 -0.030482521082134 0.050951034556711 -0.341286866900570 0.129131121495008
18 0.005589993647367 -0.002069946946906 -0.243261932645109 -0.000694209572859 -0.026518109904470
19 0.057542536603134 0.095754122584608 0.034200715007757 0.007910152392609 -0.119885182152070
20 0.076163482272459 -0.038075624697095 0.017449039460343 0.174167367755263 -0.070239643078934
21 -0.031059194421459 -0.008661510794513 0.120088154214782 -0.038263461302918 -0.027610208122345
22 -0.007379616327667 0.025227745619878 -0.000444734502938 0.027979435450594 0.074114343905950
23 0.048879705582906 -0.006074884963711 -0.017146524263700 -0.082720675444057 -0.015122588695591
24 -0.008518325212840 0.000087722451366 -0.026385512355885 0.002555861622357 0.054880633683575
25 0.017201139762635 0.010018484274977 0.140669533891120 0.083618398103097 -0.001209003500299
26 0.054956501972177 0.033119118295962 -0.003844375297311 0.018737965947654 0.031136418372561
15 16 17 18 19
0 0.015721655600937 -0.000138838695817 0.002768205552208 -0.020820265136205 0.007780441300443
1 -0.003380109017100 -0.002438773431719 -0.017467733549274 -0.001661622615630 -0.000536941291890
2 -0.005409134652735 0.008170834294887 -0.005753544321589 0.000336510186211 0.011521305102478
3 -0.124544260331011 0.021516028309471 -0.004483238602294 0.083211541217597 -0.050709790778530
4 0.002005561303157 -0.000937172168212 0.064607150011602 0.007276600554484 -0.003792098235292
5 0.033176288059690 -0.006199519913767 0.012934669117311 0.000014005345583 -0.047347448448031
6 0.282514169195365 0.029833912759590 -0.027597060150066 0.083323575649879 0.024479225956324
7 0.017107172528336 0.060870028598295 0.091551233108252 -0.001586030171203 0.031648945805041
8 0.015669682494915 0.105338917138248 -0.029512463889662 0.038443932747446 0.070556522945454
9 0.219245598290042 0.088281603826662 -0.049920875081602 0.234110094295735 0.017744209583477
10 -0.009663116182376 0.011049185234199 0.157082249678512 0.005992804742790 0.057453543085638
11 -0.024958827092399 -0.080331701486986 -0.030042565902178 -0.001404017567578 0.094853465199918
12 0.392865309496974 -0.066080083272941 0.051241300406746 -0.244629641654264 0.035089799977431
13 0.011851482721345 -0.071597128098289 -0.340566208780522 -0.001942629083226 0.008938509860913
14 0.071776597713375 -0.074069866497496 0.128639559834123 -0.025089560110514 -0.117777309298290
15 1.299170476373660 -0.036137261909563 -0.035291055845227 0.456872392750061 0.075123392533208
16 -0.034401901759337 1.033311353216487 -0.016195699815511 -0.066084431773806 0.252936881326100
17 -0.037337972962041 -0.014930012813205 1.265406826153314 -0.036585494047402 0.028796020712439
18 0.458256896615368 -0.065908399954246 -0.036352668735148 1.314059430310261 -0.110031931021440
19 0.075943282757865 0.251151653717217 0.028619328668253 -0.111574300639251 1.098399266882963
20 -0.005352481168134 0.011079327416172 0.349648943221562 0.039426262481455 0.017936915600356
21 0.129001968982200 -0.045028793028522 0.021832112083405 -0.418199332145377 0.120536157986425
22 0.087857565615758 -0.063742868720825 -0.044200534416863 0.089358838979616 0.351784529264854
23 -0.006808814005651 -0.029216355386161 0.186970959061370 0.005578514473782 -0.008721853139148
24 0.103789673482730 0.003771494850488 0.042183658224809 0.169126891841550 -0.071493106050893
25 0.092744049191398 0.245560481725485 -0.084609244521560 -0.049432165311717 0.186714965514827
26 0.004117166145031 -0.079538002393055 0.077519958448028 -0.000365296569990 -0.024528505650900
20 21 22 23 24
0 -0.004612226519000 0.005407865191281 0.010571616571020 -0.000948280797957 -0.007895281533856
1 -0.007786116062883 0.000096963109961 0.000028856701597 0.003123708907058 -0.002049478562330
2 0.002707612294028 -0.006083949719249 0.001770579895129 0.002518222786295 -0.004042953184190
3 0.024260940016155 -0.034675768513183 -0.073606631785744 0.001342957632267 0.031473349468324
4 0.055291710095701 -0.002233991467093 -0.001394443941258 -0.016795825468746 0.009798118730037
5 -0.010837430721191 0.022743529089217 -0.009082304016313 -0.009727787074731 0.018939012626582
6 -0.002093251858793 0.113943717529102 0.063848289718400 0.014312312444143 0.002086551236106
7 -0.098575877090147 -0.005206450621634 -0.002339276809231 0.044368912895155 -0.008457312573160
8 -0.002008715894383 -0.012547050309993 -0.045009966752557 0.000057800590892 0.026023690661704
9 -0.017525299008048 0.054555524345115 0.038229965802350 0.021885853553852 0.034109409733704
10 0.075471070846247 -0.030656789010877 -0.007363591401623 0.049100121530869 -0.007743013026778
11 -0.037647629781113 -0.007600458808878 0.024069717047477 -0.006517031227848 0.000596684097177
12 0.017007931734490 0.116456608651392 0.000384104531920 -0.017318318081520 -0.026688114390191
13 0.173240177104983 -0.040980440034949 0.029046262084462 -0.083143162286626 0.002606275147320
14 -0.070723815302993 -0.028343763636404 0.076761827576898 -0.015197946750675 0.054785330828749
15 -0.005977058511766 0.128625110854053 0.088078320058884 -0.007395593461086 0.105469992323313
16 0.009946165657453 -0.046476726080404 -0.060539620880150 -0.028452381627314 0.003148342829833
17 0.350037924143851 0.020738797087393 -0.046304508558595 0.187621542480581 0.042958485260658
18 0.037971417085480 -0.417859899763844 0.091676306977638 0.003769816204046 0.169931994123418
19 0.018014303189711 0.119720700063395 0.353864579395929 -0.008394883277179 -0.072457355517310
20 1.250251434850025 0.040253052643113 -0.017038001896562 -0.376827801479267 0.045431947770664
21 0.040014226275760 1.401539635267766 0.071073935159596 -0.004057068006900 0.339797337726907
22 -0.017032609162266 0.072334963399805 1.215832194847434 0.018039804143816 0.057050450723015
23 -0.376023449192865 -0.002969759657733 0.019081719325987 1.252488396975684 -0.017790941247563
24 0.045020806379742 0.338055378785870 0.056776034788421 -0.017387636718614 1.370107816698241
25 -0.005233312428038 0.082689348780292 -0.255818555573416 -0.058627833864708 -0.048054157485306
26 0.169440906682931 0.050022394883786 -0.016779681389852 0.304692662442859 -0.038809649366244
25 26
0 0.010825420601646 -0.000135633552578
1 0.000404081429704 -0.020915794669870
2 0.002035128028465 0.001261944662995
3 -0.028420050329708 0.006138618286043
4 0.005039848031823 0.077783050337881
5 -0.007533283117926 0.005087539125809
6 -0.082589269531680 -0.009309657212888
7 -0.027161266508429 0.046637959544361
8 0.037437690869141 0.013701589140798
9 -0.127739544844772 0.002672944483973
10 0.018322005525586 0.055147340464531
11 0.010639887501194 0.033305786229899
12 0.142437206418348 -0.003346397272422
13 0.083767517442016 0.019163663400741
14 -0.002237551747486 0.030611051707764
15 0.094968375931473 0.003701192561347
16 0.246244890988494 -0.080527226190012
17 -0.085895970904903 0.076468748696568
18 -0.047832719471491 0.000313182642585
19 0.187965739685318 -0.024563931352330
20 -0.006440920417407 0.171031553549805
21 0.081862462020149 0.050909174940971
22 -0.253114522496696 -0.017114895096513
23 -0.058330250196742 0.305216434596813
24 -0.047028877503441 -0.037918850760992
25 1.182071671310746 0.027844328216293
26 0.027534334356999 1.284206600296801
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0007030095059
Norm of residual vector 0 after precondition 0.0007030095059
1 0.1229290440 -8.14e-06 7.03e-04 N
Norm of residual vector af preconditioning 0.0004191749815
Norm of residual vector 1 before precondition 0.0047892139725
Norm of residual vector 1 after precondition 0.0047892139725
2 0.1929730130 -1.27e-04 4.79e-03 N
Norm of residual vector af preconditioning 0.0031027278792
Norm of residual vector 2 before precondition 0.0007254551409
Norm of residual vector 2 after precondition 0.0007254551409
3 0.2367667579 -1.60e-06 7.25e-04 N
Norm of residual vector af preconditioning 0.0004952711589
Iter=10 L=30 resetting norm
SigmaSS, D(norm sigma)= 0.3872197985
FSD , D(norm sigma)= 0.0005121665
WamefSD, D(norm sigma)= 0.0098492949
WmnieSD, D(norm sigma)= -0.0025082864
WmaijDS, D(norm sigma)= 0.0136176400
WabejDS, D(norm sigma)= 0.0003324580
WnmjeDS, D(norm sigma)= 0.0000159806
WbmfeDS, D(norm sigma)= -0.0000591390
Fbe_FDD , D(norm sigma)= 0.7471002986
Fmj_DD, D(norm sigma)= 0.8635643450
WmnijDD, D(norm sigma)= 0.4224268483
WabefDD, D(norm sigma)= 0.2512809917
WmbejDD, D(norm sigma)= -1.0292765615
WmnefDD XAF, D(norm sigma)= 0.0017028799
WmnefDD XLI, D(norm sigma)= 0.0000498052
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3300615285
FSD , D(norm sigma)= 0.0002121578
WamefSD, D(norm sigma)= 0.0012411150
WmnieSD, D(norm sigma)= -0.0038854364
WmaijDS, D(norm sigma)= 0.0212764650
WabejDS, D(norm sigma)= 0.0045733434
WnmjeDS, D(norm sigma)= 0.0000561442
WbmfeDS, D(norm sigma)= 0.0002810628
Fbe_FDD , D(norm sigma)= 0.7096402452
Fmj_DD, D(norm sigma)= 0.7754849421
WmnijDD, D(norm sigma)= 0.3939168988
WabefDD, D(norm sigma)= 0.2086830499
WmbejDD, D(norm sigma)= -0.8803068047
WmnefDD XAF, D(norm sigma)= 0.0016252691
WmnefDD XLI, D(norm sigma)= 0.0003330827
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3288126332
FSD , D(norm sigma)= 0.0006557371
WamefSD, D(norm sigma)= -0.0094150365
WmnieSD, D(norm sigma)= 0.0159921900
WmaijDS, D(norm sigma)= 0.0102789402
WabejDS, D(norm sigma)= 0.0013518164
WnmjeDS, D(norm sigma)= 0.0000134131
WbmfeDS, D(norm sigma)= -0.0000107560
Fbe_FDD , D(norm sigma)= 0.6475503898
Fmj_DD, D(norm sigma)= 0.9210460505
WmnijDD, D(norm sigma)= 0.4432010879
WabefDD, D(norm sigma)= 0.2280919825
WmbejDD, D(norm sigma)= -0.9960089923
WmnefDD XAF, D(norm sigma)= 0.0010028244
WmnefDD XLI, D(norm sigma)= 0.0000165149
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
18 -0.018904188838142 -0.001779256090754 0.003186869664826 0.086541375083173 0.008108230409318
19 0.009165857245286 -0.000151599577834 0.012957994896805 -0.050585539217289 -0.004421297893762
20 -0.005217189116870 -0.006959844693463 0.002590660662165 0.024423962955228 0.054933390560804
21 0.000895967241211 0.000044669274978 -0.005370147562490 -0.034719619654841 -0.002373400776302
22 0.012239987109569 0.000424730711392 -0.000862690149321 -0.075143992405024 -0.001162890371752
23 -0.001130041599472 0.002704373446708 0.002569087075417 0.001096364587216 -0.017778666207045
24 -0.005948302042766 -0.002080676309515 -0.002397283090931 0.032238259780190 0.009288109663945
25 0.010308957301895 0.000790788941417 0.002498697339930 -0.030024279641146 0.004551300562017
26 -0.001194789560431 -0.022794513223122 -0.000618456580437 0.006706690954470 0.080596221512376
27 -0.003506699359121 -0.004708484827311 0.006484668528264 0.022274037518893 0.032234162684879
28 -0.005114583329399 -0.001901483158575 0.005281924941442 0.006711864149999 0.007374392718087
29 0.000659515386677 0.003419392238956 0.000097288752008 -0.007885985435548 -0.003857011798705
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
18 0.001284611670162 0.078924055455005 -0.002067091607504 0.038940582637864 0.233431973653085
19 -0.048202346008798 0.024092367744465 0.030604320884128 0.070834320939664 0.019735014685039
20 -0.011542781676957 -0.001491682168645 -0.098955976691674 -0.001349049624255 -0.016962318039456
21 0.023451469987770 0.112997359037360 -0.002966751736648 -0.010974683114466 0.050097893214952
22 -0.010131139671936 0.061880720127493 -0.003177189189520 -0.045285708448029 0.038936164508594
23 -0.009466292664620 0.014480078452824 0.043402390481703 0.000073279401643 0.021763497667657
24 0.019067682600610 0.002762843164659 -0.010151748602572 0.025727189177566 0.034450509202982
25 -0.007816495432738 -0.081332178337641 -0.026165917670335 0.038606585865338 -0.128692046115375
26 0.005145795257310 -0.009199322708559 0.046006818328582 0.013729747925396 0.002194943210895
27 -0.020761871185881 -0.021174624181096 -0.063289790713249 0.045267722464637 -0.013013708724575
28 -0.023528354794733 0.066908386013670 -0.011302625768054 -0.003530353469435 0.054553440899898
29 0.002423248260746 0.023576352569438 -0.042840117907927 0.018652685639040 0.014279944669539
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
15 -0.010142765877981 -0.025569922176306 0.394623181922861 0.013562000263767 0.069420513181470
16 0.010586680622848 -0.080919158747280 -0.065281504271016 -0.071712321453172 -0.073754825737340
17 0.158665329550208 -0.030482521082134 0.050951034556711 -0.341286866900570 0.129131121495008
18 0.005589993647367 -0.002069946946906 -0.243261932645109 -0.000694209572859 -0.026518109904470
19 0.057542536603134 0.095754122584608 0.034200715007757 0.007910152392609 -0.119885182152070
20 0.076163482272459 -0.038075624697095 0.017449039460343 0.174167367755263 -0.070239643078934
21 -0.031059194421459 -0.008661510794513 0.120088154214782 -0.038263461302918 -0.027610208122345
22 -0.007379616327667 0.025227745619878 -0.000444734502938 0.027979435450594 0.074114343905950
23 0.048879705582906 -0.006074884963711 -0.017146524263700 -0.082720675444057 -0.015122588695591
24 -0.008518325212840 0.000087722451366 -0.026385512355885 0.002555861622357 0.054880633683575
25 0.017201139762635 0.010018484274977 0.140669533891120 0.083618398103097 -0.001209003500299
26 0.054956501972177 0.033119118295962 -0.003844375297311 0.018737965947654 0.031136418372561
27 -0.046099113375397 0.059047808344824 -0.011564526927177 -0.011167864892093 -0.025476377589912
28 -0.020246522756162 0.047810771810446 0.009842882381580 0.011179118549252 -0.030690589197539
29 -0.013776377403011 0.027608153670829 0.002446941290347 0.042406387412636 0.065400196259722
15 16 17 18 19
0 0.015721655600937 -0.000138838695817 0.002768205552208 -0.020820265136205 0.007780441300443
1 -0.003380109017100 -0.002438773431719 -0.017467733549274 -0.001661622615630 -0.000536941291890
2 -0.005409134652735 0.008170834294887 -0.005753544321589 0.000336510186211 0.011521305102478
3 -0.124544260331011 0.021516028309471 -0.004483238602294 0.083211541217597 -0.050709790778530
4 0.002005561303157 -0.000937172168212 0.064607150011602 0.007276600554484 -0.003792098235292
5 0.033176288059690 -0.006199519913767 0.012934669117311 0.000014005345583 -0.047347448448031
6 0.282514169195365 0.029833912759590 -0.027597060150066 0.083323575649879 0.024479225956324
7 0.017107172528336 0.060870028598295 0.091551233108252 -0.001586030171203 0.031648945805041
8 0.015669682494915 0.105338917138248 -0.029512463889662 0.038443932747446 0.070556522945454
9 0.219245598290042 0.088281603826662 -0.049920875081602 0.234110094295735 0.017744209583477
10 -0.009663116182376 0.011049185234199 0.157082249678512 0.005992804742790 0.057453543085638
11 -0.024958827092399 -0.080331701486986 -0.030042565902178 -0.001404017567578 0.094853465199918
12 0.392865309496974 -0.066080083272941 0.051241300406746 -0.244629641654264 0.035089799977431
13 0.011851482721345 -0.071597128098289 -0.340566208780522 -0.001942629083226 0.008938509860913
14 0.071776597713375 -0.074069866497496 0.128639559834123 -0.025089560110514 -0.117777309298290
15 1.299170476373660 -0.036137261909563 -0.035291055845227 0.456872392750061 0.075123392533208
16 -0.034401901759337 1.033311353216487 -0.016195699815511 -0.066084431773806 0.252936881326100
17 -0.037337972962041 -0.014930012813205 1.265406826153314 -0.036585494047402 0.028796020712439
18 0.458256896615368 -0.065908399954246 -0.036352668735148 1.314059430310261 -0.110031931021440
19 0.075943282757865 0.251151653717217 0.028619328668253 -0.111574300639251 1.098399266882963
20 -0.005352481168134 0.011079327416172 0.349648943221562 0.039426262481455 0.017936915600356
21 0.129001968982200 -0.045028793028522 0.021832112083405 -0.418199332145377 0.120536157986425
22 0.087857565615758 -0.063742868720825 -0.044200534416863 0.089358838979616 0.351784529264854
23 -0.006808814005651 -0.029216355386161 0.186970959061370 0.005578514473782 -0.008721853139148
24 0.103789673482730 0.003771494850488 0.042183658224809 0.169126891841550 -0.071493106050893
25 0.092744049191398 0.245560481725485 -0.084609244521560 -0.049432165311717 0.186714965514827
26 0.004117166145031 -0.079538002393055 0.077519958448028 -0.000365296569990 -0.024528505650900
27 -0.015779032525016 0.066290747752427 -0.039948379801468 0.102783669860086 0.074092251012856
28 -0.000717911064453 -0.009446190609928 -0.047340880762903 -0.061713670297920 0.168999793287213
29 0.031475250408971 0.013185310671993 -0.016477532153255 0.056922999025348 -0.055193676278861
20 21 22 23 24
0 -0.004612226519000 0.005407865191281 0.010571616571020 -0.000948280797957 -0.007895281533856
1 -0.007786116062883 0.000096963109961 0.000028856701597 0.003123708907058 -0.002049478562330
2 0.002707612294028 -0.006083949719249 0.001770579895129 0.002518222786295 -0.004042953184190
3 0.024260940016155 -0.034675768513183 -0.073606631785744 0.001342957632267 0.031473349468324
4 0.055291710095701 -0.002233991467093 -0.001394443941258 -0.016795825468746 0.009798118730037
5 -0.010837430721191 0.022743529089217 -0.009082304016313 -0.009727787074731 0.018939012626582
6 -0.002093251858793 0.113943717529102 0.063848289718400 0.014312312444143 0.002086551236106
7 -0.098575877090147 -0.005206450621634 -0.002339276809231 0.044368912895155 -0.008457312573160
8 -0.002008715894383 -0.012547050309993 -0.045009966752557 0.000057800590892 0.026023690661704
9 -0.017525299008048 0.054555524345115 0.038229965802350 0.021885853553852 0.034109409733704
10 0.075471070846247 -0.030656789010877 -0.007363591401623 0.049100121530869 -0.007743013026778
11 -0.037647629781113 -0.007600458808878 0.024069717047477 -0.006517031227848 0.000596684097177
12 0.017007931734490 0.116456608651392 0.000384104531920 -0.017318318081520 -0.026688114390191
13 0.173240177104983 -0.040980440034949 0.029046262084462 -0.083143162286626 0.002606275147320
14 -0.070723815302993 -0.028343763636404 0.076761827576898 -0.015197946750675 0.054785330828749
15 -0.005977058511766 0.128625110854053 0.088078320058884 -0.007395593461086 0.105469992323313
16 0.009946165657453 -0.046476726080404 -0.060539620880150 -0.028452381627314 0.003148342829833
17 0.350037924143851 0.020738797087393 -0.046304508558595 0.187621542480581 0.042958485260658
18 0.037971417085480 -0.417859899763844 0.091676306977638 0.003769816204046 0.169931994123418
19 0.018014303189711 0.119720700063395 0.353864579395929 -0.008394883277179 -0.072457355517310
20 1.250251434850025 0.040253052643113 -0.017038001896562 -0.376827801479267 0.045431947770664
21 0.040014226275760 1.401539635267766 0.071073935159596 -0.004057068006900 0.339797337726907
22 -0.017032609162266 0.072334963399805 1.215832194847434 0.018039804143816 0.057050450723015
23 -0.376023449192865 -0.002969759657733 0.019081719325987 1.252488396975684 -0.017790941247563
24 0.045020806379742 0.338055378785870 0.056776034788421 -0.017387636718614 1.370107816698241
25 -0.005233312428038 0.082689348780292 -0.255818555573416 -0.058627833864708 -0.048054157485306
26 0.169440906682931 0.050022394883786 -0.016779681389852 0.304692662442859 -0.038809649366244
27 0.006639226796906 -0.247517765360038 0.003408939789833 -0.013809995781467 0.366989005621460
28 -0.007629406365738 0.071536026337382 0.080949671854555 -0.036756960423016 -0.010455358268661
29 0.100677664533602 -0.023385324011546 0.026373621570132 -0.173039673067993 0.051529136057152
25 26 27 28 29
0 0.010825420601646 -0.000135633552578 -0.009031371052490 -0.004102342341783 0.001397858316166
1 0.000404081429704 -0.020915794669870 -0.004048627353739 -0.000239373228953 -0.001142856369808
2 0.002035128028465 0.001261944662995 0.006509275716952 0.005090671640768 -0.001256387253273
3 -0.028420050329708 0.006138618286043 0.021348692251564 0.004905860142579 -0.006414733205540
4 0.005039848031823 0.077783050337881 0.032398038566012 0.007772897459299 -0.003029277109140
5 -0.007533283117926 0.005087539125809 -0.020476934625337 -0.022627548026726 0.002920945730293
6 -0.082589269531680 -0.009309657212888 -0.021984473057616 0.069425966065066 0.023947124217634
7 -0.027161266508429 0.046637959544361 -0.064833257714164 -0.010964831005958 -0.042526532735196
8 0.037437690869141 0.013701589140798 0.046251531281322 -0.002971816797362 0.017982908789862
9 -0.127739544844772 0.002672944483973 -0.017027442113940 0.055671702531547 0.014157268547510
10 0.018322005525586 0.055147340464531 -0.046757130225310 -0.021681493282174 -0.013763255947722
11 0.010639887501194 0.033305786229899 0.058061502810521 0.048009354219735 0.027859536334030
12 0.142437206418348 -0.003346397272422 -0.010470009152333 0.007151786722098 0.002273780033785
13 0.083767517442016 0.019163663400741 -0.010833971276296 0.010972760660544 0.042965643363869
14 -0.002237551747486 0.030611051707764 -0.024627524258566 -0.029553342195467 0.065980391798210
15 0.094968375931473 0.003701192561347 -0.015270242592591 -0.003061479284586 0.031554408805497
16 0.246244890988494 -0.080527226190012 0.067672590051970 -0.009734245252734 0.013336051091249
17 -0.085895970904903 0.076468748696568 -0.040730087262286 -0.046817280411477 -0.015867576211912
18 -0.047832719471491 0.000313182642585 0.103003969951007 -0.060969987308595 0.055722794146680
19 0.187965739685318 -0.024563931352330 0.075236236460032 0.169105103388965 -0.054045561328511
20 -0.006440920417407 0.171031553549805 0.006081255573763 -0.008231763301597 0.099575780432138
21 0.081862462020149 0.050909174940971 -0.245871158618781 0.070739110736364 -0.024380139149734
22 -0.253114522496696 -0.017114895096513 0.004456829278838 0.081027573926786 0.026852939130543
23 -0.058330250196742 0.305216434596813 -0.013391209554974 -0.036768060658053 -0.173677324536106
24 -0.047028877503441 -0.037918850760992 0.365999542555351 -0.011025081694588 0.050783641899979
25 1.182071671310746 0.027844328216293 -0.102774232947884 0.401630107984685 -0.024450875153009
26 0.027534334356999 1.284206600296801 0.024630131826569 0.013156700213408 0.240132978609751
27 -0.102955382944108 0.024712535591440 1.384550567213888 -0.118274509694883 -0.013553027460064
28 0.400450540007076 0.013045602931332 -0.117821471593141 1.253964899926201 0.015021035435410
29 -0.024055973045427 0.240254113725172 -0.015485067753979 0.014710147048387 1.400011764273166
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0002430070846
Norm of residual vector 0 after precondition 0.0002430070846
1 0.1229304920 1.45e-06 2.43e-04 N
Norm of residual vector af preconditioning 0.0001426579655
Norm of residual vector 1 before precondition 0.0018500625435
Norm of residual vector 1 after precondition 0.0018500625435
2 0.1929410959 -3.19e-05 1.85e-03 N
Norm of residual vector af preconditioning 0.0011989606072
Norm of residual vector 2 before precondition 0.0003019684293
Norm of residual vector 2 after precondition 0.0003019684293
3 0.2367676621 9.04e-07 3.02e-04 N
Norm of residual vector af preconditioning 0.0002149682765
Iter=11 L=33 resetting norm
SigmaSS, D(norm sigma)= 0.4022013802
FSD , D(norm sigma)= 0.0011384603
WamefSD, D(norm sigma)= 0.0147671281
WmnieSD, D(norm sigma)= 0.0047151959
WmaijDS, D(norm sigma)= 0.0129230935
WabejDS, D(norm sigma)= 0.0010176291
WnmjeDS, D(norm sigma)= 0.0000235198
WbmfeDS, D(norm sigma)= -0.0000795019
Fbe_FDD , D(norm sigma)= 0.7886666147
Fmj_DD, D(norm sigma)= 0.8371241318
WmnijDD, D(norm sigma)= 0.4160261194
WabefDD, D(norm sigma)= 0.2481888795
WmbejDD, D(norm sigma)= -0.9886882905
WmnefDD XAF, D(norm sigma)= 0.0014212881
WmnefDD XLI, D(norm sigma)= 0.0002275577
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3364433557
FSD , D(norm sigma)= 0.0019200546
WamefSD, D(norm sigma)= -0.0004723389
WmnieSD, D(norm sigma)= 0.0175271555
WmaijDS, D(norm sigma)= 0.0198545535
WabejDS, D(norm sigma)= -0.0001825008
WnmjeDS, D(norm sigma)= -0.0000392087
WbmfeDS, D(norm sigma)= -0.0000079571
Fbe_FDD , D(norm sigma)= 0.6990471387
Fmj_DD, D(norm sigma)= 0.8126083491
WmnijDD, D(norm sigma)= 0.3989206975
WabefDD, D(norm sigma)= 0.2420237843
WmbejDD, D(norm sigma)= -0.9907759092
WmnefDD XAF, D(norm sigma)= 0.0010859803
WmnefDD XLI, D(norm sigma)= 0.0001423321
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2504547439
FSD , D(norm sigma)= 0.0004197734
WamefSD, D(norm sigma)= 0.0019848712
WmnieSD, D(norm sigma)= 0.0023229746
WmaijDS, D(norm sigma)= 0.0143136738
WabejDS, D(norm sigma)= 0.0017726924
WnmjeDS, D(norm sigma)= 0.0000310694
WbmfeDS, D(norm sigma)= 0.0000019572
Fbe_FDD , D(norm sigma)= 0.6259545094
Fmj_DD, D(norm sigma)= 0.9409319771
WmnijDD, D(norm sigma)= 0.4499021963
WabefDD, D(norm sigma)= 0.2229465524
WmbejDD, D(norm sigma)= -1.0067545686
WmnefDD XAF, D(norm sigma)= 0.0009301535
WmnefDD XLI, D(norm sigma)= 0.0001417720
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
18 -0.018904188838142 -0.001779256090754 0.003186869664826 0.086541375083173 0.008108230409318
19 0.009165857245286 -0.000151599577834 0.012957994896805 -0.050585539217289 -0.004421297893762
20 -0.005217189116870 -0.006959844693463 0.002590660662165 0.024423962955228 0.054933390560804
21 0.000895967241211 0.000044669274978 -0.005370147562490 -0.034719619654841 -0.002373400776302
22 0.012239987109569 0.000424730711392 -0.000862690149321 -0.075143992405024 -0.001162890371752
23 -0.001130041599472 0.002704373446708 0.002569087075417 0.001096364587216 -0.017778666207045
24 -0.005948302042766 -0.002080676309515 -0.002397283090931 0.032238259780190 0.009288109663945
25 0.010308957301895 0.000790788941417 0.002498697339930 -0.030024279641146 0.004551300562017
26 -0.001194789560431 -0.022794513223122 -0.000618456580437 0.006706690954470 0.080596221512376
27 -0.003506699359121 -0.004708484827311 0.006484668528264 0.022274037518893 0.032234162684879
28 -0.005114583329399 -0.001901483158575 0.005281924941442 0.006711864149999 0.007374392718087
29 0.000659515386677 0.003419392238956 0.000097288752008 -0.007885985435548 -0.003857011798705
30 -0.001228453274317 -0.000970304490869 -0.000755094058129 0.003067149731570 0.002333507888563
31 0.005668684665585 -0.005270737459106 -0.004930192973067 -0.020425064717145 0.015181097750948
32 0.000871539218747 -0.015304062590054 -0.001263843943193 -0.007462877423783 0.051307660510531
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
18 0.001284611670162 0.078924055455005 -0.002067091607504 0.038940582637864 0.233431973653085
19 -0.048202346008798 0.024092367744465 0.030604320884128 0.070834320939664 0.019735014685039
20 -0.011542781676957 -0.001491682168645 -0.098955976691674 -0.001349049624255 -0.016962318039456
21 0.023451469987770 0.112997359037360 -0.002966751736648 -0.010974683114466 0.050097893214952
22 -0.010131139671936 0.061880720127493 -0.003177189189520 -0.045285708448029 0.038936164508594
23 -0.009466292664620 0.014480078452824 0.043402390481703 0.000073279401643 0.021763497667657
24 0.019067682600610 0.002762843164659 -0.010151748602572 0.025727189177566 0.034450509202982
25 -0.007816495432738 -0.081332178337641 -0.026165917670335 0.038606585865338 -0.128692046115375
26 0.005145795257310 -0.009199322708559 0.046006818328582 0.013729747925396 0.002194943210895
27 -0.020761871185881 -0.021174624181096 -0.063289790713249 0.045267722464637 -0.013013708724575
28 -0.023528354794733 0.066908386013670 -0.011302625768054 -0.003530353469435 0.054553440899898
29 0.002423248260746 0.023576352569438 -0.042840117907927 0.018652685639040 0.014279944669539
30 -0.003469434363056 0.025516901349522 0.003622606107850 -0.029641810464579 0.044421426486969
31 0.023179668107060 -0.040057899976058 0.033013391369879 0.007464139278680 -0.055515704719013
32 0.000480365012085 0.020022719235558 0.038078471088733 -0.011704230376560 0.023893527701088
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
14 -0.074512376507476 0.281851744950301 -0.074885866236659 -0.090924098245997 1.061441773256576
15 -0.010142765877981 -0.025569922176306 0.394623181922861 0.013562000263767 0.069420513181470
16 0.010586680622848 -0.080919158747280 -0.065281504271016 -0.071712321453172 -0.073754825737340
17 0.158665329550208 -0.030482521082134 0.050951034556711 -0.341286866900570 0.129131121495008
18 0.005589993647367 -0.002069946946906 -0.243261932645109 -0.000694209572859 -0.026518109904470
19 0.057542536603134 0.095754122584608 0.034200715007757 0.007910152392609 -0.119885182152070
20 0.076163482272459 -0.038075624697095 0.017449039460343 0.174167367755263 -0.070239643078934
21 -0.031059194421459 -0.008661510794513 0.120088154214782 -0.038263461302918 -0.027610208122345
22 -0.007379616327667 0.025227745619878 -0.000444734502938 0.027979435450594 0.074114343905950
23 0.048879705582906 -0.006074884963711 -0.017146524263700 -0.082720675444057 -0.015122588695591
24 -0.008518325212840 0.000087722451366 -0.026385512355885 0.002555861622357 0.054880633683575
25 0.017201139762635 0.010018484274977 0.140669533891120 0.083618398103097 -0.001209003500299
26 0.054956501972177 0.033119118295962 -0.003844375297311 0.018737965947654 0.031136418372561
27 -0.046099113375397 0.059047808344824 -0.011564526927177 -0.011167864892093 -0.025476377589912
28 -0.020246522756162 0.047810771810446 0.009842882381580 0.011179118549252 -0.030690589197539
29 -0.013776377403011 0.027608153670829 0.002446941290347 0.042406387412636 0.065400196259722
30 0.000984613246698 0.002385208637083 -0.038955373143782 0.018612949035239 0.122994505484680
31 0.059997896850599 -0.037858310470976 0.052049186481139 0.021299088078751 -0.004702102526548
32 0.025490480858823 0.003479286723425 -0.007715655135013 0.023026291304951 0.042620913223732
15 16 17 18 19
0 0.015721655600937 -0.000138838695817 0.002768205552208 -0.020820265136205 0.007780441300443
1 -0.003380109017100 -0.002438773431719 -0.017467733549274 -0.001661622615630 -0.000536941291890
2 -0.005409134652735 0.008170834294887 -0.005753544321589 0.000336510186211 0.011521305102478
3 -0.124544260331011 0.021516028309471 -0.004483238602294 0.083211541217597 -0.050709790778530
4 0.002005561303157 -0.000937172168212 0.064607150011602 0.007276600554484 -0.003792098235292
5 0.033176288059690 -0.006199519913767 0.012934669117311 0.000014005345583 -0.047347448448031
6 0.282514169195365 0.029833912759590 -0.027597060150066 0.083323575649879 0.024479225956324
7 0.017107172528336 0.060870028598295 0.091551233108252 -0.001586030171203 0.031648945805041
8 0.015669682494915 0.105338917138248 -0.029512463889662 0.038443932747446 0.070556522945454
9 0.219245598290042 0.088281603826662 -0.049920875081602 0.234110094295735 0.017744209583477
10 -0.009663116182376 0.011049185234199 0.157082249678512 0.005992804742790 0.057453543085638
11 -0.024958827092399 -0.080331701486986 -0.030042565902178 -0.001404017567578 0.094853465199918
12 0.392865309496974 -0.066080083272941 0.051241300406746 -0.244629641654264 0.035089799977431
13 0.011851482721345 -0.071597128098289 -0.340566208780522 -0.001942629083226 0.008938509860913
14 0.071776597713375 -0.074069866497496 0.128639559834123 -0.025089560110514 -0.117777309298290
15 1.299170476373660 -0.036137261909563 -0.035291055845227 0.456872392750061 0.075123392533208
16 -0.034401901759337 1.033311353216487 -0.016195699815511 -0.066084431773806 0.252936881326100
17 -0.037337972962041 -0.014930012813205 1.265406826153314 -0.036585494047402 0.028796020712439
18 0.458256896615368 -0.065908399954246 -0.036352668735148 1.314059430310261 -0.110031931021440
19 0.075943282757865 0.251151653717217 0.028619328668253 -0.111574300639251 1.098399266882963
20 -0.005352481168134 0.011079327416172 0.349648943221562 0.039426262481455 0.017936915600356
21 0.129001968982200 -0.045028793028522 0.021832112083405 -0.418199332145377 0.120536157986425
22 0.087857565615758 -0.063742868720825 -0.044200534416863 0.089358838979616 0.351784529264854
23 -0.006808814005651 -0.029216355386161 0.186970959061370 0.005578514473782 -0.008721853139148
24 0.103789673482730 0.003771494850488 0.042183658224809 0.169126891841550 -0.071493106050893
25 0.092744049191398 0.245560481725485 -0.084609244521560 -0.049432165311717 0.186714965514827
26 0.004117166145031 -0.079538002393055 0.077519958448028 -0.000365296569990 -0.024528505650900
27 -0.015779032525016 0.066290747752427 -0.039948379801468 0.102783669860086 0.074092251012856
28 -0.000717911064453 -0.009446190609928 -0.047340880762903 -0.061713670297920 0.168999793287213
29 0.031475250408971 0.013185310671993 -0.016477532153255 0.056922999025348 -0.055193676278861
30 -0.010844042067122 -0.041911576490245 0.064515578098011 -0.040329303727903 -0.034372973553115
31 0.048752537962917 -0.139613169845037 0.047580270243926 -0.012093694440307 -0.071552378494546
32 -0.001825244744121 0.075624307716137 0.006040208712054 -0.002135062742509 0.025695264945199
20 21 22 23 24
0 -0.004612226519000 0.005407865191281 0.010571616571020 -0.000948280797957 -0.007895281533856
1 -0.007786116062883 0.000096963109961 0.000028856701597 0.003123708907058 -0.002049478562330
2 0.002707612294028 -0.006083949719249 0.001770579895129 0.002518222786295 -0.004042953184190
3 0.024260940016155 -0.034675768513183 -0.073606631785744 0.001342957632267 0.031473349468324
4 0.055291710095701 -0.002233991467093 -0.001394443941258 -0.016795825468746 0.009798118730037
5 -0.010837430721191 0.022743529089217 -0.009082304016313 -0.009727787074731 0.018939012626582
6 -0.002093251858793 0.113943717529102 0.063848289718400 0.014312312444143 0.002086551236106
7 -0.098575877090147 -0.005206450621634 -0.002339276809231 0.044368912895155 -0.008457312573160
8 -0.002008715894383 -0.012547050309993 -0.045009966752557 0.000057800590892 0.026023690661704
9 -0.017525299008048 0.054555524345115 0.038229965802350 0.021885853553852 0.034109409733704
10 0.075471070846247 -0.030656789010877 -0.007363591401623 0.049100121530869 -0.007743013026778
11 -0.037647629781113 -0.007600458808878 0.024069717047477 -0.006517031227848 0.000596684097177
12 0.017007931734490 0.116456608651392 0.000384104531920 -0.017318318081520 -0.026688114390191
13 0.173240177104983 -0.040980440034949 0.029046262084462 -0.083143162286626 0.002606275147320
14 -0.070723815302993 -0.028343763636404 0.076761827576898 -0.015197946750675 0.054785330828749
15 -0.005977058511766 0.128625110854053 0.088078320058884 -0.007395593461086 0.105469992323313
16 0.009946165657453 -0.046476726080404 -0.060539620880150 -0.028452381627314 0.003148342829833
17 0.350037924143851 0.020738797087393 -0.046304508558595 0.187621542480581 0.042958485260658
18 0.037971417085480 -0.417859899763844 0.091676306977638 0.003769816204046 0.169931994123418
19 0.018014303189711 0.119720700063395 0.353864579395929 -0.008394883277179 -0.072457355517310
20 1.250251434850025 0.040253052643113 -0.017038001896562 -0.376827801479267 0.045431947770664
21 0.040014226275760 1.401539635267766 0.071073935159596 -0.004057068006900 0.339797337726907
22 -0.017032609162266 0.072334963399805 1.215832194847434 0.018039804143816 0.057050450723015
23 -0.376023449192865 -0.002969759657733 0.019081719325987 1.252488396975684 -0.017790941247563
24 0.045020806379742 0.338055378785870 0.056776034788421 -0.017387636718614 1.370107816698241
25 -0.005233312428038 0.082689348780292 -0.255818555573416 -0.058627833864708 -0.048054157485306
26 0.169440906682931 0.050022394883786 -0.016779681389852 0.304692662442859 -0.038809649366244
27 0.006639226796906 -0.247517765360038 0.003408939789833 -0.013809995781467 0.366989005621460
28 -0.007629406365738 0.071536026337382 0.080949671854555 -0.036756960423016 -0.010455358268661
29 0.100677664533602 -0.023385324011546 0.026373621570132 -0.173039673067993 0.051529136057152
30 0.030376683337219 -0.087884074053182 -0.011434665061085 -0.050191382620619 -0.187710028418670
31 -0.023167017645164 0.071283965980395 0.124704915178090 0.020352184741938 0.081386721455583
32 -0.010621033108967 -0.003969080660352 0.095162764989114 0.085309955747075 0.000261422578247
25 26 27 28 29
0 0.010825420601646 -0.000135633552578 -0.009031371052490 -0.004102342341783 0.001397858316166
1 0.000404081429704 -0.020915794669870 -0.004048627353739 -0.000239373228953 -0.001142856369808
2 0.002035128028465 0.001261944662995 0.006509275716952 0.005090671640768 -0.001256387253273
3 -0.028420050329708 0.006138618286043 0.021348692251564 0.004905860142579 -0.006414733205540
4 0.005039848031823 0.077783050337881 0.032398038566012 0.007772897459299 -0.003029277109140
5 -0.007533283117926 0.005087539125809 -0.020476934625337 -0.022627548026726 0.002920945730293
6 -0.082589269531680 -0.009309657212888 -0.021984473057616 0.069425966065066 0.023947124217634
7 -0.027161266508429 0.046637959544361 -0.064833257714164 -0.010964831005958 -0.042526532735196
8 0.037437690869141 0.013701589140798 0.046251531281322 -0.002971816797362 0.017982908789862
9 -0.127739544844772 0.002672944483973 -0.017027442113940 0.055671702531547 0.014157268547510
10 0.018322005525586 0.055147340464531 -0.046757130225310 -0.021681493282174 -0.013763255947722
11 0.010639887501194 0.033305786229899 0.058061502810521 0.048009354219735 0.027859536334030
12 0.142437206418348 -0.003346397272422 -0.010470009152333 0.007151786722098 0.002273780033785
13 0.083767517442016 0.019163663400741 -0.010833971276296 0.010972760660544 0.042965643363869
14 -0.002237551747486 0.030611051707764 -0.024627524258566 -0.029553342195467 0.065980391798210
15 0.094968375931473 0.003701192561347 -0.015270242592591 -0.003061479284586 0.031554408805497
16 0.246244890988494 -0.080527226190012 0.067672590051970 -0.009734245252734 0.013336051091249
17 -0.085895970904903 0.076468748696568 -0.040730087262286 -0.046817280411477 -0.015867576211912
18 -0.047832719471491 0.000313182642585 0.103003969951007 -0.060969987308595 0.055722794146680
19 0.187965739685318 -0.024563931352330 0.075236236460032 0.169105103388965 -0.054045561328511
20 -0.006440920417407 0.171031553549805 0.006081255573763 -0.008231763301597 0.099575780432138
21 0.081862462020149 0.050909174940971 -0.245871158618781 0.070739110736364 -0.024380139149734
22 -0.253114522496696 -0.017114895096513 0.004456829278838 0.081027573926786 0.026852939130543
23 -0.058330250196742 0.305216434596813 -0.013391209554974 -0.036768060658053 -0.173677324536106
24 -0.047028877503441 -0.037918850760992 0.365999542555351 -0.011025081694588 0.050783641899979
25 1.182071671310746 0.027844328216293 -0.102774232947884 0.401630107984685 -0.024450875153009
26 0.027534334356999 1.284206600296801 0.024630131826569 0.013156700213408 0.240132978609751
27 -0.102955382944108 0.024712535591440 1.384550567213888 -0.118274509694883 -0.013553027460064
28 0.400450540007076 0.013045602931332 -0.117821471593141 1.253964899926201 0.015021035435410
29 -0.024055973045427 0.240254113725172 -0.015485067753979 0.014710147048387 1.400011764273166
30 0.020293036037964 -0.003853655949939 0.364926565003007 -0.116366376211602 -0.025615137267098
31 -0.151985083227648 -0.042944320724758 0.116298137477173 0.302357277271100 0.002565840929508
32 -0.060772191006985 0.138336719039554 -0.007714507207851 -0.018910851625317 -0.323161775556849
30 31 32
0 0.002739932420815 0.000444962718491 0.003019791791537
1 -0.001931772987382 -0.005249186886367 -0.016025778490499
2 0.001526669342326 -0.003584485911187 -0.000924592896431
3 0.002988462614813 -0.020676258159637 -0.006120556200084
4 0.001132209751761 0.014686199361787 0.050092158490511
5 -0.002619174471691 0.023091115273506 0.000693496677607
6 0.028396703740651 -0.040380066943231 0.020606789888159
7 0.004070034613415 0.033458969767782 0.038491796608852
8 -0.028353074511790 0.009400914523348 -0.011478795178994
9 0.043879024000441 -0.058707907821995 0.023621912426438
10 0.001387787027964 0.061061292023809 0.026501525737831
11 0.002695982944785 -0.038532565779540 0.003329360763789
12 -0.040053412858599 0.053219816811740 -0.006753048909015
13 0.018421100733790 0.021268405490881 0.022643232394389
14 0.123466562237174 -0.003930068338498 0.042916444838895
15 -0.012879001845403 0.048633479447298 -0.001722834862728
16 -0.041575255246421 -0.139300864216441 0.075347474871677
17 0.064687334115123 0.047683517121984 0.005127371024425
18 -0.039289928414014 -0.010617735889164 -0.001861368983518
19 -0.034769494937445 -0.071966179762499 0.027227959972693
20 0.031476546901285 -0.021753455930516 -0.010063848537152
21 -0.088319804769381 0.073206226437442 -0.006049955274351
22 -0.013242903019790 0.122643830257412 0.095827462223429
23 -0.049651996498594 0.020187349297586 0.085882249211695
24 -0.187003418033614 0.083086154535950 0.000558191475797
25 0.018900256730579 -0.151978226208431 -0.061370893353424
26 -0.003965237407049 -0.043012837557414 0.137354765840976
27 0.364177935212600 0.116103302548445 -0.007510204024827
28 -0.116180592637298 0.301545371166713 -0.019132909646782
29 -0.025558362856928 0.001816882725718 -0.322950229482071
30 1.421885971934531 -0.095726228164515 -0.049078984757539
31 -0.095675155894425 1.266813410494825 -0.007955144029900
32 -0.048947760403294 -0.008812963243167 1.310359133346657
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000827125621
Norm of residual vector 0 after precondition 0.0000827125621
1 0.1229315020 1.01e-06 8.27e-05 N
Norm of residual vector af preconditioning 0.0000479139206
Norm of residual vector 1 before precondition 0.0007093502669
Norm of residual vector 1 after precondition 0.0007093502669
2 0.1929388887 -2.21e-06 7.09e-04 N
Norm of residual vector af preconditioning 0.0004433986653
Norm of residual vector 2 before precondition 0.0001335618352
Norm of residual vector 2 after precondition 0.0001335618352
3 0.2367681018 4.40e-07 1.34e-04 N
Norm of residual vector af preconditioning 0.0000881528074
Iter=12 L=36 resetting norm
SigmaSS, D(norm sigma)= 0.2951404035
FSD , D(norm sigma)= 0.0007536207
WamefSD, D(norm sigma)= 0.0055114086
WmnieSD, D(norm sigma)= -0.0002749936
WmaijDS, D(norm sigma)= 0.0123301341
WabejDS, D(norm sigma)= 0.0022791201
WnmjeDS, D(norm sigma)= -0.0000037762
WbmfeDS, D(norm sigma)= 0.0000340251
Fbe_FDD , D(norm sigma)= 0.7777527146
Fmj_DD, D(norm sigma)= 0.8984172915
WmnijDD, D(norm sigma)= 0.4532195398
WabefDD, D(norm sigma)= 0.2526774584
WmbejDD, D(norm sigma)= -0.9916575304
WmnefDD XAF, D(norm sigma)= 0.0011700870
WmnefDD XLI, D(norm sigma)= 0.0003525110
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3382232366
FSD , D(norm sigma)= -0.0004180746
WamefSD, D(norm sigma)= 0.0084664733
WmnieSD, D(norm sigma)= 0.0077363290
WmaijDS, D(norm sigma)= 0.0181113128
WabejDS, D(norm sigma)= 0.0024998354
WnmjeDS, D(norm sigma)= -0.0000134686
WbmfeDS, D(norm sigma)= -0.0000260075
Fbe_FDD , D(norm sigma)= 0.7552978105
Fmj_DD, D(norm sigma)= 0.8539263417
WmnijDD, D(norm sigma)= 0.4047902810
WabefDD, D(norm sigma)= 0.2290463623
WmbejDD, D(norm sigma)= -0.9929602770
WmnefDD XAF, D(norm sigma)= 0.0011572034
WmnefDD XLI, D(norm sigma)= 0.0001314162
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2579618303
FSD , D(norm sigma)= -0.0002519934
WamefSD, D(norm sigma)= 0.0045623870
WmnieSD, D(norm sigma)= 0.0115583618
WmaijDS, D(norm sigma)= 0.0101280558
WabejDS, D(norm sigma)= 0.0019481974
WnmjeDS, D(norm sigma)= 0.0000161519
WbmfeDS, D(norm sigma)= -0.0000236973
Fbe_FDD , D(norm sigma)= 0.6956576716
Fmj_DD, D(norm sigma)= 0.9068333441
WmnijDD, D(norm sigma)= 0.4420848021
WabefDD, D(norm sigma)= 0.2066886135
WmbejDD, D(norm sigma)= -1.0038909277
WmnefDD XAF, D(norm sigma)= 0.0008251386
WmnefDD XLI, D(norm sigma)= 0.0000995936
resetting norm
The G Matrix
0 1 2 3 4
0 0.189040135730532 0.000499581364108 -0.000140389834543 -0.298033283364051 -0.002549977362848
1 -0.000000000000000 0.303785050908225 -0.000152759713899 -0.001917887973439 -0.262289945619459
2 0.000000000000000 0.000000000000000 0.366508719821330 0.011853675183361 -0.016976017336167
3 -0.300708244423858 -0.002056433725133 0.009512820506870 1.689909995404626 0.006363151782821
4 -0.001653898079414 -0.252367472723151 -0.016008366371594 0.006550279219636 1.289708136828512
5 -0.000687373997559 -0.006070212409366 -0.243980271412627 0.020549310423981 0.033048009824183
6 0.026606953901687 0.002855682297589 -0.003567741236524 -0.414273059187636 -0.024859449984007
7 0.002931743005831 -0.013556823421337 0.000243405804016 -0.013647942492026 -0.172733244721010
8 0.010048738340807 0.002196028355785 0.012992815236498 -0.048980763355187 0.005600737780433
9 -0.035887040232555 -0.002121852363817 -0.000896543469996 0.138656438779652 0.002498685571327
10 0.004511001128000 -0.038520357496829 -0.001942247258548 -0.028227165863242 0.164007700415791
11 0.001098260870279 0.007398880429513 0.043041604181559 -0.010858720502444 -0.035825526450235
12 0.028620188935397 0.003045321897472 -0.007386466280242 -0.204203351514261 -0.025450168709878
13 0.002665064743993 -0.008352691633248 0.000955427879349 -0.028147924217132 0.089997584810325
14 -0.005987224764080 -0.001129273782171 0.003742595986497 0.037988514363033 0.010682327718616
15 0.014109520954349 -0.001835420022907 -0.006017299433339 -0.129310935371513 0.001078918786302
16 -0.002304999537634 -0.002615761426807 0.007480875305612 0.023960435230464 -0.000190106231945
17 0.000699937346087 -0.018916316195795 -0.004994300988670 -0.003862235410802 0.065997155402764
18 -0.018904188838142 -0.001779256090754 0.003186869664826 0.086541375083173 0.008108230409318
19 0.009165857245286 -0.000151599577834 0.012957994896805 -0.050585539217289 -0.004421297893762
20 -0.005217189116870 -0.006959844693463 0.002590660662165 0.024423962955228 0.054933390560804
21 0.000895967241211 0.000044669274978 -0.005370147562490 -0.034719619654841 -0.002373400776302
22 0.012239987109569 0.000424730711392 -0.000862690149321 -0.075143992405024 -0.001162890371752
23 -0.001130041599472 0.002704373446708 0.002569087075417 0.001096364587216 -0.017778666207045
24 -0.005948302042766 -0.002080676309515 -0.002397283090931 0.032238259780190 0.009288109663945
25 0.010308957301895 0.000790788941417 0.002498697339930 -0.030024279641146 0.004551300562017
26 -0.001194789560431 -0.022794513223122 -0.000618456580437 0.006706690954470 0.080596221512376
27 -0.003506699359121 -0.004708484827311 0.006484668528264 0.022274037518893 0.032234162684879
28 -0.005114583329399 -0.001901483158575 0.005281924941442 0.006711864149999 0.007374392718087
29 0.000659515386677 0.003419392238956 0.000097288752008 -0.007885985435548 -0.003857011798705
30 -0.001228453274317 -0.000970304490869 -0.000755094058129 0.003067149731570 0.002333507888563
31 0.005668684665585 -0.005270737459106 -0.004930192973067 -0.020425064717145 0.015181097750948
32 0.000871539218747 -0.015304062590054 -0.001263843943193 -0.007462877423783 0.051307660510531
33 -0.013155624525410 -0.004893546215945 0.002725378820789 0.068542499423234 0.019916535742551
34 0.001916945556511 -0.006139024909232 0.004266608900830 -0.001412590787920 0.013993335456680
35 0.003892391287136 -0.000838950828967 0.000168187719438 -0.021979376860042 -0.002849895293809
5 6 7 8 9
0 0.000779676333984 0.033091883259753 0.001454241416517 0.008456274304295 -0.028979536443661
1 -0.006712476942665 0.004043784709409 -0.014905793781220 0.002016709564805 -0.004233431090351
2 -0.251718669624086 -0.001648949508537 0.000404733534480 0.015083116518143 -0.002930376187292
3 0.021256853721860 -0.406249940341888 -0.015724735649825 -0.051060826347610 0.143088585715939
4 0.033178014282767 -0.025753125767869 -0.167644116222446 0.005705377578730 0.003376708839879
5 1.360986698001885 0.031745286350820 -0.011274870362146 0.161543045817711 0.014576285499038
6 0.032310187243646 1.041176236977994 -0.024029367371198 -0.010129003915685 0.530751890190336
7 -0.010934212850519 -0.025472841493973 1.135871837020286 -0.125148659404456 0.056571385791827
8 0.166566739146416 -0.009788162978547 -0.124889026785408 1.131049056261209 -0.026179060100238
9 0.014748105917074 0.529178072233108 0.055942811271922 -0.025462382754781 0.939078506035208
10 -0.001808352741779 -0.000506514324674 0.255380250597956 -0.000604039832268 -0.012650251215932
11 -0.183056823223945 -0.004498880894591 -0.023616235620370 0.272452011028612 -0.016309385063608
12 0.028296750045798 0.168955054843100 0.035636609186854 -0.005442494494240 -0.428138260847082
13 -0.021784284993951 0.064330286608583 -0.201817780121787 -0.028721328818869 0.017707334606352
14 -0.070061664504962 0.017719824013457 0.004369921310828 -0.171104510020541 0.083288901797955
15 0.033853061067093 0.282414107379824 0.016408604209513 0.014991477470136 0.218012525967689
16 -0.004837875774203 0.030158938728335 0.060633477041450 0.104319831458924 0.088211873560282
17 0.014160532423369 -0.026242089819544 0.092590032452049 -0.029918651901459 -0.051529907464178
18 0.001284611670162 0.078924055455005 -0.002067091607504 0.038940582637864 0.233431973653085
19 -0.048202346008798 0.024092367744465 0.030604320884128 0.070834320939664 0.019735014685039
20 -0.011542781676957 -0.001491682168645 -0.098955976691674 -0.001349049624255 -0.016962318039456
21 0.023451469987770 0.112997359037360 -0.002966751736648 -0.010974683114466 0.050097893214952
22 -0.010131139671936 0.061880720127493 -0.003177189189520 -0.045285708448029 0.038936164508594
23 -0.009466292664620 0.014480078452824 0.043402390481703 0.000073279401643 0.021763497667657
24 0.019067682600610 0.002762843164659 -0.010151748602572 0.025727189177566 0.034450509202982
25 -0.007816495432738 -0.081332178337641 -0.026165917670335 0.038606585865338 -0.128692046115375
26 0.005145795257310 -0.009199322708559 0.046006818328582 0.013729747925396 0.002194943210895
27 -0.020761871185881 -0.021174624181096 -0.063289790713249 0.045267722464637 -0.013013708724575
28 -0.023528354794733 0.066908386013670 -0.011302625768054 -0.003530353469435 0.054553440899898
29 0.002423248260746 0.023576352569438 -0.042840117907927 0.018652685639040 0.014279944669539
30 -0.003469434363056 0.025516901349522 0.003622606107850 -0.029641810464579 0.044421426486969
31 0.023179668107060 -0.040057899976058 0.033013391369879 0.007464139278680 -0.055515704719013
32 0.000480365012085 0.020022719235558 0.038078471088733 -0.011704230376560 0.023893527701088
33 -0.012709740201987 -0.007839300008991 0.000438515521608 -0.022208457775340 0.027515069775810
34 -0.014356308246593 -0.027445823256192 0.040637798112299 0.014834170911031 -0.012792619185355
35 -0.003771833518052 0.011576963825350 0.022599984874280 -0.006124402470579 -0.009924925039139
10 11 12 13 14
0 0.005098194167009 0.003315152907869 0.035735247866621 0.005283139716064 -0.006372049948621
1 -0.040717830775470 0.009684064806289 0.003863799118626 -0.009630043623311 -0.001873328454406
2 -0.003871012098902 0.045075218702444 -0.007315172638016 0.001996106652493 0.006401802850181
3 -0.027413539312391 -0.010158697258963 -0.203095209849224 -0.028127182082115 0.039442548306746
4 0.163883472452708 -0.035834049379077 -0.024746830501240 0.086155707025294 0.012540271449305
5 -0.001739037203823 -0.182764593782630 0.029715815070095 -0.021706978687371 -0.066693465970182
6 -0.001170489729104 -0.006013320636783 0.167665646774573 0.064474009311299 0.020000703432097
7 0.254724577490300 -0.022897777102903 0.033744744106962 -0.202996075050123 0.003177069771140
8 -0.000376514747559 0.271591254579776 -0.005695436515071 -0.028904168698963 -0.170934690793797
9 -0.014396978553678 -0.016482750202272 -0.431169518213737 0.018843351735760 0.083016703251234
10 1.124100300869159 -0.110134193653117 0.015528842692407 0.320109328840696 -0.075951349852680
11 -0.110429832637869 1.199718405847088 0.057967382724733 -0.013538910408395 0.280501847419654
12 0.013993977462777 0.058525575205571 1.273993289250813 0.004272671290599 -0.074906867075047
13 0.322488441861702 -0.012478966678842 0.004371158814862 1.109968069381571 -0.091489621559652
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24 -0.049591119657168
25 -0.024730135702053
26 -0.046651261108571
27 -0.036249752100253
28 0.000030440561722
29 -0.167552131511494
30 0.025500581848707
31 0.021038076669636
32 -0.290692467601728
33 0.040873781125666
34 -0.011721608068964
35 1.315446697123785
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000261750505
Norm of residual vector 0 after precondition 0.0000261750505
1 0.1229317523 2.50e-07 2.62e-05 N
Norm of residual vector af preconditioning 0.0000147521925
Norm of residual vector 1 before precondition 0.0002495470917
Norm of residual vector 1 after precondition 0.0002495470917
2 0.1929389960 1.07e-07 2.50e-04 N
Norm of residual vector af preconditioning 0.0001564322764
Norm of residual vector 2 before precondition 0.0000515967140
Norm of residual vector 2 after precondition 0.0000515967140
3 0.2367681354 3.36e-08 5.16e-05 N
Norm of residual vector af preconditioning 0.0000350419699
alpha
1 2 3 4 5 6 7 8 9 10
1 -0.9282380 0.3502878 0.0157755 0.0201554 -0.0078558 -0.0305802 0.0081669 0.0441142 -0.0198513 0.0126970
2 -0.0087143 -0.0476699 0.9611897 -0.0457759 -0.0336424 -0.0040776 0.0191943 0.0370174 0.0624672 -0.0629772
3 0.0245226 0.0337665 0.0514660 0.9631421 0.0545132 0.0282308 -0.0277382 -0.0451882 -0.0478388 -0.0487320
4 -0.2369025 -0.0897294 -0.0098554 -0.0089891 0.0017998 0.0136662 -0.0129712 -0.0818610 0.0330988 -0.0286772
5 -0.0082802 -0.0288646 0.2445009 -0.0070287 0.0051042 0.0182660 -0.0196779 -0.0356926 -0.0704551 0.1117175
6 0.0092284 0.0037075 0.0083622 0.2407304 -0.0082537 -0.0020194 0.0202513 0.0378133 0.0469724 0.0776052
7 -0.1925645 -0.4820735 -0.0398458 -0.0031323 0.0024316 0.1290381 -0.0124290 -0.2723486 0.1633576 -0.0392323
8 -0.0200542 -0.0718694 0.0681237 -0.0187395 0.1636304 -0.0006046 -0.1361729 -0.0985758 -0.2829479 0.2425357
9 -0.0002649 0.0132889 0.0071094 -0.0857172 0.1172053 0.0952274 -0.1234279 -0.0853320 -0.2356467 -0.2014353
10 0.1807812 0.6372924 0.0562195 -0.0107535 -0.1539025 -0.1829938 -0.0707267 -0.0579730 -0.0854762 -0.0451247
11 0.0033404 0.0155263 -0.0309320 0.0163149 -0.2335692 0.1093776 -0.0274545 0.2400658 0.3290978 -0.3279907
12 -0.0068300 -0.0376465 -0.0061568 0.0403216 -0.1428112 -0.1860768 0.0865050 0.1225783 0.2269317 0.3013961
13 0.0950913 0.4016751 0.0404889 -0.0204844 0.0817264 0.1481844 0.0907143 -0.0973305 0.1027571 0.0351022
14 0.0017152 0.0045095 0.0167219 -0.0134539 0.4270006 -0.2036006 0.0545900 -0.1329846 -0.2626150 0.2286409
15 0.0061508 0.0310611 0.0021035 -0.0212576 0.1782451 0.3385334 -0.0946410 -0.0339604 -0.1218584 -0.3070753
16 -0.0418685 -0.2095876 -0.0243007 0.0192873 -0.1280801 -0.2520310 -0.0097526 0.3246018 -0.2601420 -0.0986337
17 0.0005586 -0.0152205 -0.0031235 0.0074347 0.1419398 -0.0473751 0.2181499 0.2144155 0.2618917 0.1868391
18 -0.0001357 -0.0011937 0.0068728 -0.0042572 0.3050209 -0.3772849 0.0365155 -0.1221472 -0.0277176 0.0112246
19 0.0178444 0.1042959 0.0140011 -0.0156313 0.3011731 0.3076602 0.0680276 -0.1169462 0.3317434 0.1804134
20 0.0004013 0.0136820 0.0027015 -0.0064597 -0.0147796 0.2975980 0.2594949 -0.2710445 -0.2507439 -0.1550330
21 -0.0008289 -0.0058319 -0.0039820 0.0027970 -0.2595598 0.2959335 -0.2173919 0.1483734 -0.1124732 0.1938948
22 0.0060655 0.0393858 0.0057436 -0.0096072 0.2791087 0.1527198 -0.1667616 0.1035374 0.2588393 0.1369932
23 -0.0001279 -0.0060970 -0.0012836 0.0037817 -0.0664941 -0.2556832 -0.2233154 0.0246378 0.1737145 0.0531402
24 -0.0001171 -0.0010845 -0.0015360 0.0011477 -0.1622933 0.2526100 -0.1848683 0.1226049 -0.1470411 0.3297502
25 -0.0020879 -0.0150623 -0.0023350 0.0069120 -0.2151124 -0.0403252 0.3150576 -0.1109066 -0.1825780 -0.0052450
26 0.0000880 -0.0021798 -0.0007086 0.0036533 -0.2284575 -0.1971257 -0.3663774 -0.3499381 0.1077360 0.0268337
27 -0.0001097 -0.0008171 0.0003850 0.0001122 0.0743419 -0.1449069 0.2468258 -0.0935723 0.1376675 -0.2827162
28 0.0007445 0.0060311 0.0010033 -0.0060133 0.1783255 -0.0287545 -0.4138897 0.1291424 0.0881092 -0.1202527
29 -0.0000316 0.0008354 0.0003034 -0.0035777 0.2082940 0.0870118 0.0854555 0.4307208 -0.1032147 -0.0230575
30 0.0000064 0.0000530 -0.0001569 0.0010707 -0.0700612 0.0639409 -0.1293590 0.0003070 -0.0966673 0.1999312
31 -0.0002357 -0.0021044 -0.0003838 0.0045699 -0.1058683 0.0659114 0.3170498 -0.0063991 -0.0150258 0.2256289
32 0.0000017 -0.0004533 -0.0001609 0.0038682 -0.1673950 0.0079439 0.1201188 -0.3397274 0.1139437 0.0948728
33 -0.0000126 -0.0001315 -0.0000903 0.0014697 -0.0773023 0.0419849 -0.0757820 -0.0303449 -0.0705987 0.1445383
34 -0.0000676 -0.0006374 -0.0001225 0.0021020 -0.0327877 0.0365762 0.1419065 0.0648695 0.0005908 0.1662815
35 -0.0000003 -0.0001593 -0.0000595 0.0021618 -0.0827854 0.0278068 0.1231950 -0.1413303 0.0902014 0.0996922
36 -0.0000001 -0.0000042 -0.0000217 0.0005173 -0.0451259 0.0158990 -0.0680470 -0.0411054 -0.0447629 0.0409487
11 12 13 14 15 16 17 18 19 20
1 0.0090266 -0.0238640 0.0187612 -0.0481234 0.0234119 0.0521685 0.0007639 0.0135800 -0.0080731 -0.0722858
2 0.0383281 -0.0079923 0.0450071 0.0404122 0.0925164 -0.0006078 0.1391975 0.0085014 0.0827071 0.0184952
3 -0.0466687 0.0669750 0.0722731 -0.0101037 -0.0328947 -0.0685115 -0.0548712 0.0753407 0.0933263 -0.0041637
4 -0.0225003 0.0776000 -0.0433574 0.1765704 -0.0694058 -0.1814379 -0.0168585 -0.0648540 0.0377232 0.3586790
5 -0.0719203 0.0082346 -0.1294511 -0.0936682 -0.2434837 -0.0167504 -0.4993196 0.0505229 -0.3271346 -0.0588123
6 0.0471768 -0.1183784 -0.1561108 0.0357700 0.0890063 0.1977084 0.2202444 -0.3418060 -0.2729577 0.0371832
7 -0.0454675 0.1614537 -0.1713214 0.3023009 -0.1172905 -0.2361091 0.0646103 -0.0656989 0.0442424 0.1616561
8 -0.1699441 0.0265225 -0.1759565 -0.2004111 -0.3648573 0.1307267 -0.1326403 -0.4146885 0.0609424 -0.1245068
9 -0.1847386 0.2806827 0.3279991 -0.1082994 -0.0556987 -0.1920565 -0.1093113 -0.1958350 0.4006173 -0.0674009
10 -0.0038933 -0.0453874 -0.0525157 0.0821280 -0.0978880 -0.1560474 0.0114742 -0.0917109 0.0892987 0.1231244
11 0.1466996 0.0847641 0.0606360 0.0619468 0.1783898 -0.0498608 -0.1343885 -0.4141956 0.1787378 -0.1852335
12 0.1110302 -0.1673036 -0.2972573 0.0130858 -0.0121085 0.0282679 -0.0478965 -0.3938381 0.2381824 0.0474045
13 -0.1158083 0.1807720 -0.1277299 0.2856169 -0.1204904 -0.1437695 -0.0284613 -0.0402355 -0.0922371 0.3014490
14 -0.0585817 -0.1148697 0.0343478 0.1681355 0.2461178 0.0380285 0.2449897 -0.1616707 0.1605931 0.0063846
15 -0.2203820 -0.1171774 0.1610857 0.1351958 0.2369272 0.3545068 -0.0059412 -0.3137533 -0.2715364 0.1212618
16 0.0293949 -0.2205251 0.1946910 -0.1762860 0.0476390 -0.0475541 -0.1023133 0.0181836 -0.0260558 0.2857255
17 -0.3410974 -0.1896073 0.2701250 0.3343357 -0.0534025 0.2373007 -0.2805752 0.1047300 0.0830869 0.1306080
18 0.1766698 0.0591453 0.0215518 0.1359579 0.2921012 -0.1644441 -0.0571067 0.0564881 0.0284342 -0.0231974
19 0.0781768 0.0781333 -0.0554593 -0.2219928 0.1191997 0.1118696 -0.0474255 0.1294249 0.0877737 -0.1452014
20 0.2987436 -0.2590842 -0.1853189 -0.0930336 0.1254805 -0.0201652 -0.0491572 0.0888150 -0.0616810 0.1119315
21 -0.2312013 -0.1015953 -0.1016856 -0.0196281 -0.0576154 0.0794583 0.2784418 0.1419312 0.2474098 0.1678788
22 0.1428027 -0.0512782 0.1372476 -0.3191633 0.0103495 -0.0156244 -0.0330130 0.0056111 0.1370051 0.0963363
23 -0.3024794 0.2936683 0.0507985 -0.0298418 0.0806936 0.1005396 0.1167529 0.0685624 -0.2957502 -0.0429376
24 -0.1593675 -0.0913744 -0.0198912 0.1494237 0.3109192 -0.1890978 0.0705092 0.1806173 0.0524689 -0.1293597
25 -0.0793608 0.2304443 -0.1207983 0.1515369 0.0929689 0.2228942 -0.0153487 0.0148616 0.0774281 -0.3464348
26 -0.0248687 0.1141196 -0.0383503 -0.1367299 0.2489009 0.2413628 -0.0212403 0.0467417 -0.0009769 0.0513051
27 -0.1135675 -0.0467857 -0.0414880 -0.1633839 -0.2951646 0.2063895 0.2848475 0.1584974 0.0743668 0.0952352
28 0.1238465 -0.2034613 -0.0488050 0.0683441 -0.1797803 -0.1588255 0.1640620 0.0027837 -0.1417769 -0.0756268
29 0.0509439 0.2447552 -0.1323097 0.1109308 -0.0990680 -0.0727483 0.1616754 0.0364495 -0.0819604 -0.1939114
30 0.3155566 0.0956367 0.2099895 0.2207124 0.0005327 0.0305338 -0.2447836 -0.0159507 -0.1483482 -0.0206633
31 -0.0284648 0.2716992 0.1839796 -0.2368977 0.1006944 -0.0528082 0.0576978 -0.0852619 -0.0515883 0.1385484
32 -0.1062232 -0.3416469 0.3175817 -0.0145247 -0.0698001 -0.0936011 -0.0390547 -0.0760190 0.0720353 -0.0526936
33 0.3919065 0.1642292 0.3049278 0.1744457 -0.1736612 0.2055082 0.0706342 -0.0463908 -0.0397918 0.1351545
34 0.0322887 0.2548841 0.1373307 -0.2739368 0.0684365 -0.1191084 0.1972909 -0.1578207 -0.2129788 0.3125518
35 -0.0718817 -0.1878787 0.3191206 0.0248678 -0.1760381 -0.3175369 0.2981312 -0.1318521 -0.3089843 -0.3907894
36 0.2833310 0.0836078 0.1794288 0.1770571 -0.2955100 0.3652410 0.1940215 0.1064390 0.1728325 -0.0490966
21 22 23 24 25 26 27 28 29 30
1 -0.0316388 0.0004375 0.0122517 0.0077184 -0.0386100 -0.0473390 -0.0373597 0.0115082 0.0067958 0.0410795
2 0.0170865 -0.0750467 0.0810563 0.0075969 -0.0154446 -0.0208057 0.0027300 -0.0310726 -0.0532204 -0.0312214
3 0.0094927 -0.0440413 -0.0371104 -0.0865771 -0.0424137 0.0258980 -0.0946330 0.0423349 -0.0121028 -0.0504684
4 0.1827043 0.0014199 -0.0435485 -0.0499465 0.2239402 0.2455500 0.2048066 -0.0522040 -0.0354986 -0.2190635
5 -0.0887901 0.3850630 -0.3647306 -0.0397326 0.0884871 0.0677885 -0.0259961 0.1057579 0.2334555 0.1322188
6 -0.0166610 0.2437893 0.2020447 0.4145427 0.2204468 -0.1433656 0.4184390 -0.1532930 0.0602088 0.1885255
7 -0.1737803 -0.0071603 -0.1427187 0.1606827 -0.1819418 -0.0820145 -0.0647638 -0.0860214 0.0169667 0.0530186
8 0.1237381 -0.3938665 0.1659270 0.0317675 -0.1491592 0.1282903 0.0984723 0.1153296 -0.0872527 0.0057798
9 0.0479784 0.3728714 0.1828784 0.2105903 0.1862344 -0.2185206 0.0289656 0.1531630 0.0785164 -0.0526559
10 -0.1576063 0.0042063 -0.1597453 0.2343632 -0.2051726 0.0039518 -0.0495674 -0.1256868 0.0438382 -0.0612906
11 0.2070916 -0.1373977 -0.1405112 -0.0370800 -0.0745083 0.2143005 0.0340860 0.1420981 0.2146716 0.2460921
12 -0.0169267 0.2946216 0.0101573 -0.1204341 0.1158130 -0.0678731 -0.3539710 0.1934787 -0.1224311 -0.3133539
13 0.1464676 -0.0850389 0.0634587 -0.2576612 0.2487156 0.0240499 0.1685298 0.1515591 -0.1269046 0.0622888
14 0.1783558 -0.0371496 -0.2964008 -0.1348375 0.0752661 0.0874040 -0.1527501 -0.1107248 0.3061954 0.2173834
15 -0.1993382 0.0712566 -0.1429945 -0.1231091 -0.0365455 0.0574606 -0.2105851 0.0360319 -0.2247125 -0.2133664
16 0.0513997 -0.0484196 -0.0004589 -0.1765664 0.2075076 0.0821258 0.2043415 0.1167833 -0.1224827 0.0186933
17 0.0207049 -0.0927505 0.0616941 0.2252471 -0.2298694 -0.1221022 0.1291105 0.2299822 0.1805279 -0.0723428
18 -0.1913928 0.1747749 0.1648902 0.0305782 -0.2132260 0.1234287 0.1456872 0.2808136 -0.1898929 -0.0476355
19 -0.0141808 0.0204327 0.1855425 -0.1604387 0.1524190 0.0671887 0.0764803 0.1509384 -0.0500408 0.1270955
20 0.3193781 0.0784101 0.1514674 0.1783780 -0.2101850 0.1293550 -0.0657431 0.2462907 0.2636661 -0.2209057
21 -0.1149897 0.1497854 0.1634917 -0.1201340 -0.2445930 0.0921841 0.0321877 0.0439237 0.0493832 0.0497576
22 0.0729094 0.0158123 -0.2905529 0.1013509 -0.0560686 -0.0770584 0.1328830 -0.3036613 -0.0392082 -0.3120348
23 0.4417728 0.2007081 0.2186985 0.0131734 -0.1283983 0.2517175 -0.2164528 -0.0773976 0.1535198 -0.1713680
24 0.1259635 -0.0232189 -0.2105216 0.1943548 0.2896469 -0.0650424 -0.0648120 0.2275202 -0.0208160 0.0173834
25 0.0183705 -0.1069096 -0.1550849 -0.1052266 -0.0108413 -0.2039126 0.2479459 0.0216164 -0.0064176 -0.2941093
26 -0.2330470 -0.1842970 -0.1045200 0.0715625 0.1526450 0.0440006 0.1029406 0.2971349 0.0684999 -0.0648237
27 0.0919765 -0.1040374 -0.1053235 0.2243092 0.3258102 -0.1150071 -0.3013295 0.2214897 -0.0109367 0.0427979
28 0.0024431 -0.1741308 -0.0873364 0.0833019 -0.0215358 -0.0719344 0.1123417 0.3267591 0.2099064 -0.2573610
29 -0.3635301 -0.0464726 0.0830026 0.1699974 0.1494817 0.3965729 -0.1345067 0.0901994 0.0763210 -0.1111398
30 0.1912096 -0.2203176 0.1373221 0.3084919 0.0934233 -0.0746977 -0.3259533 -0.0616629 -0.3249833 0.0910850
31 -0.0626979 -0.1035936 -0.1760857 0.2220383 0.0356404 0.2461881 0.0927706 -0.0493620 0.1244063 -0.3026710
32 -0.2638366 -0.0474730 0.1515356 0.0786966 0.1433050 0.4237969 -0.0901124 -0.0677222 0.0331322 0.0931636
33 -0.1692174 -0.0292193 0.1816382 -0.2817233 0.1181986 -0.1828306 -0.0691390 -0.0055329 0.4869861 -0.1574294
34 -0.0792278 -0.0302579 -0.1268751 -0.0178791 -0.2944280 -0.1905180 -0.1101899 0.3512493 -0.0879115 0.2946053
35 0.1047964 0.0734822 -0.0503603 -0.1821600 -0.0393009 -0.1014461 0.0917442 0.1235718 -0.1056633 -0.1284031
36 0.1597252 0.3196179 -0.3168864 0.0763158 -0.1126934 0.3050415 0.1753240 0.1504769 -0.2890364 0.1375003
31 32 33 34 35 36
1 -0.0277529 -0.0288410 -0.0692985 -0.0302030 -0.0318971 0.0817276
2 -0.0375809 0.0418776 -0.0175642 -0.0106422 0.0013703 0.0033839
3 -0.0117675 0.0174482 -0.0090916 0.0062025 0.0071989 -0.0064277
4 0.1365392 0.1382121 0.3585350 0.1607341 0.2307720 -0.4588712
5 0.1102071 -0.1848808 0.0730853 0.0793874 -0.0040891 -0.0188497
6 0.0266147 -0.0539350 0.0504034 -0.0061399 -0.0304596 0.0194260
7 0.1034985 0.0897446 -0.0701387 -0.0154033 -0.3703856 0.2455786
8 0.1974405 0.0674494 -0.0166143 -0.1892194 0.0192658 0.0194287
9 -0.1356610 0.0164992 -0.0027779 0.0892802 -0.0144753 0.0380874
10 0.2379415 0.2412942 0.1102113 0.0727860 -0.3112094 -0.0667486
11 0.2020480 -0.1427969 0.0326099 -0.0012434 0.0189281 0.0387877
12 -0.1213609 0.0412506 -0.0569631 0.0287510 -0.0178247 0.0203122
13 -0.1607366 -0.1997680 -0.1347019 -0.0906831 0.0077347 0.3889091
14 -0.0791243 -0.0577853 0.0261729 0.2429740 -0.0408466 0.0535753
15 0.0870916 -0.0089239 -0.0268229 -0.0519710 -0.0722947 -0.0677875
16 0.0958146 0.0982077 0.0320594 0.0812428 -0.4586797 0.2634765
17 -0.0100571 0.1546736 0.0094545 0.1030301 0.0713064 0.0295518
18 0.3530510 -0.3338903 0.0094202 -0.1791131 0.0552386 -0.0208203
19 0.1292528 0.1965819 0.0585082 0.1864626 -0.4702579 -0.2077033
20 -0.0270311 0.1107771 0.0559238 0.0416256 0.0280813 0.2026667
21 0.1857167 -0.4213132 0.0731834 0.3034781 0.0063219 0.0193247
22 0.0756836 -0.1451962 0.2993258 -0.1070636 0.0834729 0.3760991
23 -0.0094292 0.0160010 0.1089874 -0.1251265 -0.2061648 0.0927506
24 0.2019869 0.1252731 0.0017629 -0.4357236 -0.0058815 -0.0418935
25 -0.1297623 -0.2115130 0.4069147 0.0009861 -0.2402934 0.0049433
26 -0.0269127 0.1744027 -0.0084069 0.2908478 0.2155995 0.2468511
27 0.3314989 -0.2281860 0.0737851 -0.0447546 -0.0020991 -0.0066164
28 -0.3547677 -0.2482774 -0.0526247 0.0128807 -0.2402230 -0.2545059
29 -0.0370571 0.1745361 0.2054987 0.1390491 0.0954736 0.2516324
30 0.0116329 -0.2535638 0.1018444 0.3550465 -0.0832095 0.0048637
31 0.0026025 -0.2060169 -0.5204412 0.0695571 -0.0920408 -0.1620664
32 -0.2675134 -0.1645874 0.2716735 -0.2448831 -0.0968911 0.0256976
33 0.2490735 0.0388830 0.0225647 -0.2300185 -0.0141298 0.0002488
34 -0.2155859 0.0618782 0.3447259 -0.0879938 0.0452655 -0.0991552
35 0.2510369 0.1295751 -0.0346845 0.2896286 0.1165731 0.1472536
36 -0.1258430 0.1364265 -0.1044077 -0.1014550 -0.0284320 0.0079791
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9282373 -0.3503189 -0.0157780 -0.0201636 0.0141848 0.0295263 -0.0100504 0.0376185 -0.0279975 0.0103506
2 0.0087133 0.0476504 -0.9611924 0.0458840 0.0328897 0.0009140 -0.0192763 0.0535769 0.0633456 -0.0580395
3 -0.0245223 -0.0337630 -0.0514655 -0.9632927 -0.0549435 -0.0243454 0.0196109 -0.0578023 -0.0410736 -0.0735089
4 0.2369054 0.0897509 0.0098595 0.0089407 -0.0060891 -0.0140460 0.0139014 -0.0755594 0.0543481 -0.0234258
5 0.0082806 0.0288678 -0.2444993 0.0069870 -0.0060749 -0.0187697 0.0180463 -0.0574928 -0.0730952 0.1205002
6 -0.0092290 -0.0037166 -0.0083648 -0.2406680 0.0081803 0.0020945 -0.0122163 0.0535805 0.0370061 0.1161472
7 0.1925675 0.4820898 0.0398453 0.0033237 -0.0329587 -0.1246165 0.0397146 -0.2390508 0.2295986 -0.0135272
8 0.0200558 0.0719085 -0.0681099 0.0181086 -0.1550669 0.0128927 0.1288234 -0.1732184 -0.3096069 0.2027178
9 0.0002651 -0.0132689 -0.0071008 0.0852867 -0.1188400 -0.0892925 0.0861417 -0.1580657 -0.2289083 -0.3242082
10 -0.1807765 -0.6372441 -0.0562105 0.0107374 0.1786961 0.1563492 0.0420431 -0.0822974 -0.0776514 -0.0457111
11 -0.0033417 -0.0155457 0.0309250 -0.0158892 0.2360693 -0.1463365 0.0124464 0.2874365 0.3178964 -0.3078805
12 0.0068263 0.0375965 0.0061437 -0.0398625 0.1590304 0.1758504 -0.0217852 0.1758660 0.1950368 0.3886973
13 -0.0950938 -0.4017070 -0.0404947 0.0206312 -0.1078983 -0.1296896 -0.0578798 -0.0781742 0.1381368 0.0598879
14 -0.0017112 -0.0044436 -0.0166995 0.0123435 -0.4106739 0.2614061 -0.0305455 -0.1478559 -0.2708575 0.2059084
15 -0.0061421 -0.0309573 -0.0020774 0.0205384 -0.1999390 -0.3325994 0.0234062 -0.0553238 -0.1266021 -0.3103364
16 0.0418664 0.2095797 0.0243025 -0.0194422 0.1822953 0.2247940 -0.0548808 0.2629013 -0.3318881 -0.1316460
17 -0.0005589 0.0151958 0.0031190 -0.0073580 -0.1445945 0.0766753 -0.1185216 0.3214455 0.1686099 0.2457619
18 0.0001399 0.0012692 -0.0068482 0.0031561 -0.2639614 0.4162997 -0.0005390 -0.1059577 0.0037858 -0.0148641
19 -0.0178495 -0.1043500 -0.0140100 0.0156055 -0.3556180 -0.2548512 0.0362051 -0.0318022 0.3478801 0.2006205
20 -0.0004003 -0.0136937 -0.0027109 0.0070038 -0.0454576 -0.2804990 -0.3742124 -0.2949619 -0.0867651 -0.0456126
21 0.0008274 0.0058086 0.0039729 -0.0022727 0.2443543 -0.3430371 0.1778805 0.0845979 -0.1980210 0.1966839
22 -0.0060683 -0.0393918 -0.0057391 0.0090551 -0.2930042 -0.1213548 0.2514702 0.1682769 0.1736256 0.0795860
23 0.0001277 0.0061110 0.0012910 -0.0040765 0.1126322 0.2316112 0.3072428 0.0194724 0.0993179 -0.0316485
24 0.0001155 0.0010538 0.0015267 -0.0007044 0.1458896 -0.2827360 0.1746133 0.0647922 -0.2436901 0.3163943
25 0.0020804 0.0149599 0.0023071 -0.0059117 0.2010410 0.0351161 -0.3628577 -0.1650232 -0.0586469 0.0550746
26 -0.0000791 0.0022873 0.0007292 -0.0038954 0.2571621 0.1476835 0.3864708 -0.3750616 0.1377810 -0.0110550
27 0.0001123 0.0008335 -0.0003817 -0.0001495 -0.0715926 0.1651153 -0.2341445 -0.0318539 0.2074555 -0.2252666
28 -0.0007275 -0.0058243 -0.0009542 0.0045512 -0.1442661 0.0164123 0.3997392 0.1622177 -0.0319799 -0.1703173
29 0.0000217 -0.0008986 -0.0003056 0.0030094 -0.1885182 -0.0638804 -0.1154530 0.3823397 -0.1532333 -0.0468913
30 -0.0000095 -0.0000840 0.0001449 -0.0007671 0.0530087 -0.0681419 0.1072281 -0.0221827 -0.1006347 0.1418044
31 0.0002092 0.0018030 0.0003163 -0.0029151 0.0647482 -0.0409698 -0.2438454 -0.0264123 0.0344306 0.1829556
32 0.0000042 0.0004412 0.0001427 -0.0026948 0.1173866 -0.0079659 -0.0643934 -0.2476150 0.1411874 0.1298673
33 0.0000057 0.0000550 0.0000655 -0.0008612 0.0489435 -0.0371750 0.0583668 -0.0366385 -0.0481527 0.0628879
11 12 13 14 15 16 17 18 19 20
1 0.0158189 -0.0320611 -0.0211002 0.0416959 -0.0521403 0.0333335 -0.0199720 -0.0040978 0.0550353 0.0387689
2 0.0301465 -0.0035169 -0.0677878 -0.0743812 -0.0735205 -0.0572076 0.0248829 -0.1559023 -0.0504852 0.0298729
3 -0.0616332 0.0405514 -0.0476878 0.0545608 0.0647149 -0.1032412 -0.0047859 0.0157409 0.0133850 0.1041062
4 -0.0514899 0.1057800 0.0421793 -0.1514987 0.1961801 -0.1265624 0.0927595 0.0240023 -0.3008986 -0.1999853
5 -0.0613865 0.0077872 0.1791991 0.1945658 0.2207558 0.1439250 -0.1574760 0.6233762 0.2316443 -0.1722842
6 0.0804193 -0.0929226 0.1227287 -0.1676093 -0.1962926 0.3354389 0.1170503 -0.0998609 -0.0798479 -0.4793662
7 -0.0975886 0.1820851 0.1631894 -0.2995875 0.2584695 -0.1243724 0.0703183 -0.0611735 0.1298352 -0.0346857
8 -0.1374219 -0.0239641 0.3114706 0.2835130 0.1508475 0.3385203 0.3366365 -0.0531849 -0.1358977 0.2883432
9 -0.2413157 0.1531485 -0.2137248 0.2332750 0.1087854 -0.2142136 0.4247067 -0.0206180 0.0185929 -0.1966635
10 0.0286665 -0.0210996 0.0917621 -0.1090000 0.1878373 -0.0987955 0.1233464 -0.0312339 0.1357200 -0.0291727
11 0.1009627 0.1052538 -0.1139122 -0.0915621 -0.0883299 0.0683451 0.4775054 0.1511016 -0.0894447 0.2594029
12 0.1458450 -0.0645089 0.2076538 -0.0719662 -0.0096219 0.0810503 0.4539835 0.0092732 0.0492411 -0.1539202
13 -0.1886374 0.2013762 0.1104218 -0.2249403 0.2353148 -0.0099554 -0.0225603 0.0264759 -0.2702867 -0.1009497
14 -0.0215341 -0.0767455 -0.1154335 -0.2800419 -0.2007834 -0.0625995 0.2248034 -0.1311298 -0.1409965 0.1208318
15 -0.1729841 -0.2676129 -0.1863807 -0.2809321 -0.1626063 0.4510867 0.0620640 0.0860957 0.1502408 -0.1551302
16 0.1244408 -0.2132413 -0.1414077 0.1210428 0.0433116 -0.0637979 -0.0144747 0.0827684 -0.1526894 -0.1207995
17 -0.3846329 -0.2508441 -0.3359783 -0.1663953 0.2898083 0.1223514 -0.0991955 0.0914740 -0.0188760 0.1940758
18 0.1682197 0.1515075 -0.1521859 -0.2059495 -0.1103877 -0.1636473 0.0056047 0.1298678 0.2243314 -0.1226008
19 0.0410824 0.0387818 -0.0327551 0.2347326 -0.2367462 -0.0290033 -0.0488065 0.0041540 0.0525001 0.0291882
20 0.3946527 -0.1720484 0.0928619 -0.0544076 -0.0805992 -0.0728658 -0.0797765 0.1671276 -0.3126011 -0.0270018
21 -0.1751121 -0.1575344 0.1305763 -0.0301918 -0.0543325 -0.1605181 -0.0279357 -0.3164712 0.0562492 -0.1017049
22 0.1565535 -0.0918268 -0.0950364 0.3061105 -0.0562403 -0.1283249 0.0992869 0.0210029 -0.0623862 0.0074999
23 -0.3713455 0.1332454 -0.0143193 0.0298259 -0.2378305 0.0814219 -0.1754872 0.1212407 -0.4329878 -0.2128687
24 -0.0711691 0.0131904 -0.1247009 -0.2296520 -0.1885294 -0.3160927 -0.0510979 0.1094279 -0.0317545 0.1118850
25 -0.1869679 0.2244724 0.0055511 -0.0585393 -0.2178109 0.1582755 0.0080540 0.0075705 0.1328277 0.3551071
26 -0.0026255 -0.0471219 -0.0849497 0.0239126 -0.2521713 0.1290645 -0.0790980 -0.0306011 0.1986354 0.1004333
27 -0.1555109 -0.2262773 0.2199413 0.1703825 0.0324527 0.0149317 -0.1536884 -0.3315570 -0.1524294 0.0657200
28 0.2132469 -0.1038446 0.2064094 -0.1495202 0.1631384 -0.0079752 -0.0924298 -0.0741923 0.0043044 0.1557944
29 -0.0518962 0.3548439 0.1796436 -0.0238205 -0.0472313 0.0141598 -0.0801511 -0.1657824 0.3402541 -0.1369811
30 0.2489403 0.2695234 -0.3083827 -0.0334599 0.2129548 0.2248601 -0.0979275 0.0726148 -0.2279149 0.1274668
31 -0.1215603 0.1932867 -0.2103667 0.2959857 -0.1348291 -0.0733561 0.0898711 -0.0578524 -0.0441562 -0.2257298
32 -0.0116105 -0.3758210 -0.2910212 0.0522667 0.2777286 -0.0877186 0.1072312 -0.1295375 0.2086994 -0.1582728
33 0.2564342 0.2848158 -0.2958371 0.0666623 0.2341532 0.3530919 -0.1097282 -0.4043176 0.0074861 -0.1034030
21 22 23 24 25 26 27 28 29 30
1 0.0380346 -0.0455266 0.0235066 -0.0055950 -0.0334913 0.0229256 0.0041619 -0.0000639 0.0349246 -0.0934553
2 0.0210225 -0.0308025 -0.0341855 -0.0171421 0.0276125 0.0038458 0.0713394 -0.0512979 -0.0407332 -0.0170878
3 0.0379334 0.0688127 -0.0349942 0.0049777 -0.0709915 -0.0878681 0.0154737 -0.0385691 -0.0157899 -0.0120338
4 -0.1791441 0.2410958 -0.1203749 0.0516902 0.1861882 -0.1164981 -0.0264068 -0.0082023 -0.1743444 0.4907670
5 -0.0737032 0.1583725 0.1961383 0.0716179 -0.1427412 0.0068728 -0.3019086 0.1907595 0.1625079 0.0677691
6 -0.1106721 -0.3246618 0.2041700 0.0108904 0.3453064 0.3590736 -0.0785251 0.1362288 0.0382488 0.0627398
7 -0.1243659 -0.0479495 0.0879761 -0.2447636 -0.0129802 -0.0611987 0.0526501 0.1293034 -0.0613589 -0.1070997
8 -0.0434621 -0.1759965 -0.3169981 -0.0012875 0.1400709 -0.0864000 0.0354781 0.0987667 0.0261667 0.0054419
9 0.2875018 -0.1887552 0.3371374 0.1824339 0.1369101 -0.0185610 -0.0959955 -0.1121110 -0.0586517 -0.0322268
10 -0.1513049 -0.0904190 0.0774863 -0.3107617 0.0000349 -0.1685803 0.0263963 0.1765207 -0.2192172 0.1374394
11 -0.0821838 -0.0305902 -0.1457642 0.0650615 -0.0914655 0.0206682 -0.2950579 0.3226420 0.1577966 0.0243588
12 0.2161474 0.1531518 0.1739632 0.1579147 -0.1670831 -0.3630250 0.1326988 -0.2998416 -0.0375166 -0.0622218
13 -0.0367670 0.2903786 -0.1516926 0.2709753 0.1937939 0.0996636 0.0404121 -0.1175268 0.2133979 -0.1731515
14 -0.1627152 0.2136147 0.1094637 0.0097533 -0.3206266 0.1331427 -0.2451055 0.1791428 -0.0519247 -0.0190990
15 -0.1040494 0.1981433 -0.0458280 -0.0578532 -0.1139963 -0.2773314 0.2207374 -0.1187592 0.0754560 0.0056250
16 -0.0831534 0.2879269 -0.1502502 0.1670092 0.2722165 -0.0450283 0.0571765 0.0770403 -0.0553801 0.0350050
17 0.1439761 -0.1932102 0.0577707 -0.1219869 0.2734368 -0.1815450 -0.2162299 0.0133263 -0.1810753 -0.0289097
18 0.2067635 -0.1254350 -0.2222376 -0.0358547 0.2183019 -0.2405730 0.0009031 0.1265437 0.4689403 0.0766854
19 0.1891021 0.0511420 -0.1295278 0.2643125 0.1118400 -0.0057876 0.0077536 0.1784513 -0.1583173 0.0594916
20 0.1526660 -0.2257652 -0.0665458 -0.0786849 -0.0051253 -0.3160317 -0.3084059 -0.0928350 -0.1507352 0.0310762
21 0.2854718 0.0801482 -0.1291343 -0.1995952 0.0130056 -0.1381975 -0.1232193 0.2045369 0.3744170 0.1131160
22 -0.2123377 0.1310797 0.1988292 -0.3628287 0.0745906 -0.0065058 0.0552286 -0.1628536 0.1062836 0.3900626
23 0.1326649 -0.1807688 -0.1357311 -0.0903519 -0.3619518 -0.0887989 -0.1363011 -0.1168617 -0.0299014 0.1251391
24 -0.1961266 -0.0889368 0.2490931 0.3159011 0.0364718 -0.0910805 -0.0249846 0.0707238 0.0084858 0.0019541
25 0.0573197 0.0598203 0.1476985 -0.0304405 0.1627716 0.1361486 -0.1116512 -0.3626432 0.1718334 0.4158927
26 -0.1655587 0.0797458 -0.0196249 0.1852783 0.2892013 -0.2578261 -0.1207080 0.0349764 -0.2255809 -0.0225241
27 -0.1576046 -0.0289701 0.3735540 0.2778481 -0.0661807 -0.3177468 0.0127841 0.2433497 0.2743790 0.0870362
28 -0.1327941 -0.1267971 0.0303082 0.1045624 0.0852495 -0.0068219 -0.3544663 -0.4626581 0.2070910 -0.1373592
29 -0.2016984 -0.1992832 -0.2179632 0.2136607 -0.1363679 -0.2140652 -0.0916733 -0.0227118 -0.2417127 0.2346118
30 -0.0729660 -0.3002727 0.1370160 0.1075618 -0.1092192 -0.1620682 0.4028919 0.0829696 0.1945899 0.1035059
31 -0.4987554 0.0063954 -0.1094214 -0.2110363 0.0672950 -0.2121734 -0.1409088 -0.1529466 0.1966682 -0.3986205
32 -0.1572313 -0.2077682 -0.3139739 0.2657076 -0.2861340 0.1977764 -0.0715920 -0.1555281 0.1020132 0.2397241
33 0.1646298 0.2815371 0.1150198 -0.0250866 -0.0692302 -0.0457038 -0.3693347 0.0778544 -0.0496695 0.0091582
31 32 33
1 0.0111346 0.0198807 -0.0859908
2 0.0104277 -0.0032201 -0.0031955
3 -0.0008239 -0.0053059 0.0080809
4 -0.0688593 -0.1661779 0.4861221
5 -0.0941603 0.0126909 0.0183027
6 -0.0161480 0.0247460 -0.0257016
7 0.0644166 0.3495326 -0.2745988
8 0.2528662 -0.0265910 -0.0184404
9 -0.1129136 0.0163867 -0.0366205
10 0.0737500 0.3349416 0.0514610
11 0.0012407 -0.0199170 -0.0388046
12 -0.0174093 0.0208393 -0.0143015
13 -0.0313517 -0.0578308 -0.3966457
14 -0.2934164 0.0487151 -0.0541127
15 0.1079168 0.0814888 0.0680229
16 -0.0097056 0.4514454 -0.2864243
17 -0.0777653 -0.0612986 -0.0227483
18 0.2116438 -0.0586523 0.0261870
19 -0.0482715 0.5134349 0.1908915
20 -0.0284886 -0.0356236 -0.2004684
21 -0.3276040 0.0160507 -0.0030381
22 0.0766634 -0.1183872 -0.3787490
23 0.1333247 0.1874192 -0.1184150
24 0.4948100 -0.0196566 0.0199435
25 -0.0225213 0.2509099 -0.0378989
26 -0.2663773 -0.2001067 -0.2045428
27 0.0870520 0.0048614 0.0021731
28 -0.0946084 0.2526640 0.2198747
29 -0.1295914 -0.0945852 -0.2333909
30 -0.3831561 0.1114466 0.0010525
31 -0.0707761 0.0787493 0.1906062
32 0.0619684 0.0505177 -0.0927017
33 0.3320493 0.0015476 -0.0110880
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -0.9282380 0.3502878 0.0157755 0.9282373 -0.3503189 -0.0157780 0.0201554 -0.0078558 -0.0305802 0.0081669
2 -0.0087143 -0.0476699 0.9611897 0.0087133 0.0476504 -0.9611924 -0.0457759 -0.0336424 -0.0040776 0.0191943
3 0.0245226 0.0337665 0.0514660 -0.0245223 -0.0337630 -0.0514655 0.9631421 0.0545132 0.0282308 -0.0277382
4 -0.2369025 -0.0897294 -0.0098554 0.2369054 0.0897509 0.0098595 -0.0089891 0.0017998 0.0136662 -0.0129712
5 -0.0082802 -0.0288646 0.2445009 0.0082806 0.0288678 -0.2444993 -0.0070287 0.0051042 0.0182660 -0.0196779
6 0.0092284 0.0037075 0.0083622 -0.0092290 -0.0037166 -0.0083648 0.2407304 -0.0082537 -0.0020194 0.0202513
7 -0.1925645 -0.4820735 -0.0398458 0.1925675 0.4820898 0.0398453 -0.0031323 0.0024316 0.1290381 -0.0124290
8 -0.0200542 -0.0718694 0.0681237 0.0200558 0.0719085 -0.0681099 -0.0187395 0.1636304 -0.0006046 -0.1361729
9 -0.0002649 0.0132889 0.0071094 0.0002651 -0.0132689 -0.0071008 -0.0857172 0.1172053 0.0952274 -0.1234279
10 0.1807812 0.6372924 0.0562195 -0.1807765 -0.6372441 -0.0562105 -0.0107535 -0.1539025 -0.1829938 -0.0707267
11 0.0033404 0.0155263 -0.0309320 -0.0033417 -0.0155457 0.0309250 0.0163149 -0.2335692 0.1093776 -0.0274545
12 -0.0068300 -0.0376465 -0.0061568 0.0068263 0.0375965 0.0061437 0.0403216 -0.1428112 -0.1860768 0.0865050
13 0.0950913 0.4016751 0.0404889 -0.0950938 -0.4017070 -0.0404947 -0.0204844 0.0817264 0.1481844 0.0907143
14 0.0017152 0.0045095 0.0167219 -0.0017112 -0.0044436 -0.0166995 -0.0134539 0.4270006 -0.2036006 0.0545900
15 0.0061508 0.0310611 0.0021035 -0.0061421 -0.0309573 -0.0020774 -0.0212576 0.1782451 0.3385334 -0.0946410
16 -0.0418685 -0.2095876 -0.0243007 0.0418664 0.2095797 0.0243025 0.0192873 -0.1280801 -0.2520310 -0.0097526
17 0.0005586 -0.0152205 -0.0031235 -0.0005589 0.0151958 0.0031190 0.0074347 0.1419398 -0.0473751 0.2181499
18 -0.0001357 -0.0011937 0.0068728 0.0001399 0.0012692 -0.0068482 -0.0042572 0.3050209 -0.3772849 0.0365155
19 0.0178444 0.1042959 0.0140011 -0.0178495 -0.1043500 -0.0140100 -0.0156313 0.3011731 0.3076602 0.0680276
20 0.0004013 0.0136820 0.0027015 -0.0004003 -0.0136937 -0.0027109 -0.0064597 -0.0147796 0.2975980 0.2594949
21 -0.0008289 -0.0058319 -0.0039820 0.0008274 0.0058086 0.0039729 0.0027970 -0.2595598 0.2959335 -0.2173919
22 0.0060655 0.0393858 0.0057436 -0.0060683 -0.0393918 -0.0057391 -0.0096072 0.2791087 0.1527198 -0.1667616
23 -0.0001279 -0.0060970 -0.0012836 0.0001277 0.0061110 0.0012910 0.0037817 -0.0664941 -0.2556832 -0.2233154
24 -0.0001171 -0.0010845 -0.0015360 0.0001155 0.0010538 0.0015267 0.0011477 -0.1622933 0.2526100 -0.1848683
25 -0.0020879 -0.0150623 -0.0023350 0.0020804 0.0149599 0.0023071 0.0069120 -0.2151124 -0.0403252 0.3150576
26 0.0000880 -0.0021798 -0.0007086 -0.0000791 0.0022873 0.0007292 0.0036533 -0.2284575 -0.1971257 -0.3663774
27 -0.0001097 -0.0008171 0.0003850 0.0001123 0.0008335 -0.0003817 0.0001122 0.0743419 -0.1449069 0.2468258
28 0.0007445 0.0060311 0.0010033 -0.0007275 -0.0058243 -0.0009542 -0.0060133 0.1783255 -0.0287545 -0.4138897
29 -0.0000316 0.0008354 0.0003034 0.0000217 -0.0008986 -0.0003056 -0.0035777 0.2082940 0.0870118 0.0854555
30 0.0000064 0.0000530 -0.0001569 -0.0000095 -0.0000840 0.0001449 0.0010707 -0.0700612 0.0639409 -0.1293590
31 -0.0002357 -0.0021044 -0.0003838 0.0002092 0.0018030 0.0003163 0.0045699 -0.1058683 0.0659114 0.3170498
32 0.0000017 -0.0004533 -0.0001609 0.0000042 0.0004412 0.0001427 0.0038682 -0.1673950 0.0079439 0.1201188
33 -0.0000126 -0.0001315 -0.0000903 0.0000057 0.0000550 0.0000655 0.0014697 -0.0773023 0.0419849 -0.0757820
34 -0.0000676 -0.0006374 -0.0001225 0.0000000 0.0000000 0.0000000 0.0021020 -0.0327877 0.0365762 0.1419065
35 -0.0000003 -0.0001593 -0.0000595 0.0000000 0.0000000 0.0000000 0.0021618 -0.0827854 0.0278068 0.1231950
36 -0.0000001 -0.0000042 -0.0000217 0.0000000 0.0000000 0.0000000 0.0005173 -0.0451259 0.0158990 -0.0680470
11 12 13 14 15 16 17 18 19 20
1 0.0441142 -0.0198513 0.0126970 0.0090266 -0.0238640 0.0187612 -0.0481234 0.0234119 0.0521685 0.0007639
2 0.0370174 0.0624672 -0.0629772 0.0383281 -0.0079923 0.0450071 0.0404122 0.0925164 -0.0006078 0.1391975
3 -0.0451882 -0.0478388 -0.0487320 -0.0466687 0.0669750 0.0722731 -0.0101037 -0.0328947 -0.0685115 -0.0548712
4 -0.0818610 0.0330988 -0.0286772 -0.0225003 0.0776000 -0.0433574 0.1765704 -0.0694058 -0.1814379 -0.0168585
5 -0.0356926 -0.0704551 0.1117175 -0.0719203 0.0082346 -0.1294511 -0.0936682 -0.2434837 -0.0167504 -0.4993196
6 0.0378133 0.0469724 0.0776052 0.0471768 -0.1183784 -0.1561108 0.0357700 0.0890063 0.1977084 0.2202444
7 -0.2723486 0.1633576 -0.0392323 -0.0454675 0.1614537 -0.1713214 0.3023009 -0.1172905 -0.2361091 0.0646103
8 -0.0985758 -0.2829479 0.2425357 -0.1699441 0.0265225 -0.1759565 -0.2004111 -0.3648573 0.1307267 -0.1326403
9 -0.0853320 -0.2356467 -0.2014353 -0.1847386 0.2806827 0.3279991 -0.1082994 -0.0556987 -0.1920565 -0.1093113
10 -0.0579730 -0.0854762 -0.0451247 -0.0038933 -0.0453874 -0.0525157 0.0821280 -0.0978880 -0.1560474 0.0114742
11 0.2400658 0.3290978 -0.3279907 0.1466996 0.0847641 0.0606360 0.0619468 0.1783898 -0.0498608 -0.1343885
12 0.1225783 0.2269317 0.3013961 0.1110302 -0.1673036 -0.2972573 0.0130858 -0.0121085 0.0282679 -0.0478965
13 -0.0973305 0.1027571 0.0351022 -0.1158083 0.1807720 -0.1277299 0.2856169 -0.1204904 -0.1437695 -0.0284613
14 -0.1329846 -0.2626150 0.2286409 -0.0585817 -0.1148697 0.0343478 0.1681355 0.2461178 0.0380285 0.2449897
15 -0.0339604 -0.1218584 -0.3070753 -0.2203820 -0.1171774 0.1610857 0.1351958 0.2369272 0.3545068 -0.0059412
16 0.3246018 -0.2601420 -0.0986337 0.0293949 -0.2205251 0.1946910 -0.1762860 0.0476390 -0.0475541 -0.1023133
17 0.2144155 0.2618917 0.1868391 -0.3410974 -0.1896073 0.2701250 0.3343357 -0.0534025 0.2373007 -0.2805752
18 -0.1221472 -0.0277176 0.0112246 0.1766698 0.0591453 0.0215518 0.1359579 0.2921012 -0.1644441 -0.0571067
19 -0.1169462 0.3317434 0.1804134 0.0781768 0.0781333 -0.0554593 -0.2219928 0.1191997 0.1118696 -0.0474255
20 -0.2710445 -0.2507439 -0.1550330 0.2987436 -0.2590842 -0.1853189 -0.0930336 0.1254805 -0.0201652 -0.0491572
21 0.1483734 -0.1124732 0.1938948 -0.2312013 -0.1015953 -0.1016856 -0.0196281 -0.0576154 0.0794583 0.2784418
22 0.1035374 0.2588393 0.1369932 0.1428027 -0.0512782 0.1372476 -0.3191633 0.0103495 -0.0156244 -0.0330130
23 0.0246378 0.1737145 0.0531402 -0.3024794 0.2936683 0.0507985 -0.0298418 0.0806936 0.1005396 0.1167529
24 0.1226049 -0.1470411 0.3297502 -0.1593675 -0.0913744 -0.0198912 0.1494237 0.3109192 -0.1890978 0.0705092
25 -0.1109066 -0.1825780 -0.0052450 -0.0793608 0.2304443 -0.1207983 0.1515369 0.0929689 0.2228942 -0.0153487
26 -0.3499381 0.1077360 0.0268337 -0.0248687 0.1141196 -0.0383503 -0.1367299 0.2489009 0.2413628 -0.0212403
27 -0.0935723 0.1376675 -0.2827162 -0.1135675 -0.0467857 -0.0414880 -0.1633839 -0.2951646 0.2063895 0.2848475
28 0.1291424 0.0881092 -0.1202527 0.1238465 -0.2034613 -0.0488050 0.0683441 -0.1797803 -0.1588255 0.1640620
29 0.4307208 -0.1032147 -0.0230575 0.0509439 0.2447552 -0.1323097 0.1109308 -0.0990680 -0.0727483 0.1616754
30 0.0003070 -0.0966673 0.1999312 0.3155566 0.0956367 0.2099895 0.2207124 0.0005327 0.0305338 -0.2447836
31 -0.0063991 -0.0150258 0.2256289 -0.0284648 0.2716992 0.1839796 -0.2368977 0.1006944 -0.0528082 0.0576978
32 -0.3397274 0.1139437 0.0948728 -0.1062232 -0.3416469 0.3175817 -0.0145247 -0.0698001 -0.0936011 -0.0390547
33 -0.0303449 -0.0705987 0.1445383 0.3919065 0.1642292 0.3049278 0.1744457 -0.1736612 0.2055082 0.0706342
34 0.0648695 0.0005908 0.1662815 0.0322887 0.2548841 0.1373307 -0.2739368 0.0684365 -0.1191084 0.1972909
35 -0.1413303 0.0902014 0.0996922 -0.0718817 -0.1878787 0.3191206 0.0248678 -0.1760381 -0.3175369 0.2981312
36 -0.0411054 -0.0447629 0.0409487 0.2833310 0.0836078 0.1794288 0.1770571 -0.2955100 0.3652410 0.1940215
21 22 23 24 25 26 27 28 29 30
1 0.0135800 -0.0080731 -0.0722858 -0.0316388 0.0004375 0.0122517 0.0077184 -0.0386100 -0.0473390 -0.0373597
2 0.0085014 0.0827071 0.0184952 0.0170865 -0.0750467 0.0810563 0.0075969 -0.0154446 -0.0208057 0.0027300
3 0.0753407 0.0933263 -0.0041637 0.0094927 -0.0440413 -0.0371104 -0.0865771 -0.0424137 0.0258980 -0.0946330
4 -0.0648540 0.0377232 0.3586790 0.1827043 0.0014199 -0.0435485 -0.0499465 0.2239402 0.2455500 0.2048066
5 0.0505229 -0.3271346 -0.0588123 -0.0887901 0.3850630 -0.3647306 -0.0397326 0.0884871 0.0677885 -0.0259961
6 -0.3418060 -0.2729577 0.0371832 -0.0166610 0.2437893 0.2020447 0.4145427 0.2204468 -0.1433656 0.4184390
7 -0.0656989 0.0442424 0.1616561 -0.1737803 -0.0071603 -0.1427187 0.1606827 -0.1819418 -0.0820145 -0.0647638
8 -0.4146885 0.0609424 -0.1245068 0.1237381 -0.3938665 0.1659270 0.0317675 -0.1491592 0.1282903 0.0984723
9 -0.1958350 0.4006173 -0.0674009 0.0479784 0.3728714 0.1828784 0.2105903 0.1862344 -0.2185206 0.0289656
10 -0.0917109 0.0892987 0.1231244 -0.1576063 0.0042063 -0.1597453 0.2343632 -0.2051726 0.0039518 -0.0495674
11 -0.4141956 0.1787378 -0.1852335 0.2070916 -0.1373977 -0.1405112 -0.0370800 -0.0745083 0.2143005 0.0340860
12 -0.3938381 0.2381824 0.0474045 -0.0169267 0.2946216 0.0101573 -0.1204341 0.1158130 -0.0678731 -0.3539710
13 -0.0402355 -0.0922371 0.3014490 0.1464676 -0.0850389 0.0634587 -0.2576612 0.2487156 0.0240499 0.1685298
14 -0.1616707 0.1605931 0.0063846 0.1783558 -0.0371496 -0.2964008 -0.1348375 0.0752661 0.0874040 -0.1527501
15 -0.3137533 -0.2715364 0.1212618 -0.1993382 0.0712566 -0.1429945 -0.1231091 -0.0365455 0.0574606 -0.2105851
16 0.0181836 -0.0260558 0.2857255 0.0513997 -0.0484196 -0.0004589 -0.1765664 0.2075076 0.0821258 0.2043415
17 0.1047300 0.0830869 0.1306080 0.0207049 -0.0927505 0.0616941 0.2252471 -0.2298694 -0.1221022 0.1291105
18 0.0564881 0.0284342 -0.0231974 -0.1913928 0.1747749 0.1648902 0.0305782 -0.2132260 0.1234287 0.1456872
19 0.1294249 0.0877737 -0.1452014 -0.0141808 0.0204327 0.1855425 -0.1604387 0.1524190 0.0671887 0.0764803
20 0.0888150 -0.0616810 0.1119315 0.3193781 0.0784101 0.1514674 0.1783780 -0.2101850 0.1293550 -0.0657431
21 0.1419312 0.2474098 0.1678788 -0.1149897 0.1497854 0.1634917 -0.1201340 -0.2445930 0.0921841 0.0321877
22 0.0056111 0.1370051 0.0963363 0.0729094 0.0158123 -0.2905529 0.1013509 -0.0560686 -0.0770584 0.1328830
23 0.0685624 -0.2957502 -0.0429376 0.4417728 0.2007081 0.2186985 0.0131734 -0.1283983 0.2517175 -0.2164528
24 0.1806173 0.0524689 -0.1293597 0.1259635 -0.0232189 -0.2105216 0.1943548 0.2896469 -0.0650424 -0.0648120
25 0.0148616 0.0774281 -0.3464348 0.0183705 -0.1069096 -0.1550849 -0.1052266 -0.0108413 -0.2039126 0.2479459
26 0.0467417 -0.0009769 0.0513051 -0.2330470 -0.1842970 -0.1045200 0.0715625 0.1526450 0.0440006 0.1029406
27 0.1584974 0.0743668 0.0952352 0.0919765 -0.1040374 -0.1053235 0.2243092 0.3258102 -0.1150071 -0.3013295
28 0.0027837 -0.1417769 -0.0756268 0.0024431 -0.1741308 -0.0873364 0.0833019 -0.0215358 -0.0719344 0.1123417
29 0.0364495 -0.0819604 -0.1939114 -0.3635301 -0.0464726 0.0830026 0.1699974 0.1494817 0.3965729 -0.1345067
30 -0.0159507 -0.1483482 -0.0206633 0.1912096 -0.2203176 0.1373221 0.3084919 0.0934233 -0.0746977 -0.3259533
31 -0.0852619 -0.0515883 0.1385484 -0.0626979 -0.1035936 -0.1760857 0.2220383 0.0356404 0.2461881 0.0927706
32 -0.0760190 0.0720353 -0.0526936 -0.2638366 -0.0474730 0.1515356 0.0786966 0.1433050 0.4237969 -0.0901124
33 -0.0463908 -0.0397918 0.1351545 -0.1692174 -0.0292193 0.1816382 -0.2817233 0.1181986 -0.1828306 -0.0691390
34 -0.1578207 -0.2129788 0.3125518 -0.0792278 -0.0302579 -0.1268751 -0.0178791 -0.2944280 -0.1905180 -0.1101899
35 -0.1318521 -0.3089843 -0.3907894 0.1047964 0.0734822 -0.0503603 -0.1821600 -0.0393009 -0.1014461 0.0917442
36 0.1064390 0.1728325 -0.0490966 0.1597252 0.3196179 -0.3168864 0.0763158 -0.1126934 0.3050415 0.1753240
31 32 33 34 35 36 37 38 39 40
1 0.0115082 0.0067958 0.0410795 -0.0277529 -0.0288410 -0.0692985 -0.0302030 -0.0318971 0.0817276 -0.0201636
2 -0.0310726 -0.0532204 -0.0312214 -0.0375809 0.0418776 -0.0175642 -0.0106422 0.0013703 0.0033839 0.0458840
3 0.0423349 -0.0121028 -0.0504684 -0.0117675 0.0174482 -0.0090916 0.0062025 0.0071989 -0.0064277 -0.9632927
4 -0.0522040 -0.0354986 -0.2190635 0.1365392 0.1382121 0.3585350 0.1607341 0.2307720 -0.4588712 0.0089407
5 0.1057579 0.2334555 0.1322188 0.1102071 -0.1848808 0.0730853 0.0793874 -0.0040891 -0.0188497 0.0069870
6 -0.1532930 0.0602088 0.1885255 0.0266147 -0.0539350 0.0504034 -0.0061399 -0.0304596 0.0194260 -0.2406680
7 -0.0860214 0.0169667 0.0530186 0.1034985 0.0897446 -0.0701387 -0.0154033 -0.3703856 0.2455786 0.0033237
8 0.1153296 -0.0872527 0.0057798 0.1974405 0.0674494 -0.0166143 -0.1892194 0.0192658 0.0194287 0.0181086
9 0.1531630 0.0785164 -0.0526559 -0.1356610 0.0164992 -0.0027779 0.0892802 -0.0144753 0.0380874 0.0852867
10 -0.1256868 0.0438382 -0.0612906 0.2379415 0.2412942 0.1102113 0.0727860 -0.3112094 -0.0667486 0.0107374
11 0.1420981 0.2146716 0.2460921 0.2020480 -0.1427969 0.0326099 -0.0012434 0.0189281 0.0387877 -0.0158892
12 0.1934787 -0.1224311 -0.3133539 -0.1213609 0.0412506 -0.0569631 0.0287510 -0.0178247 0.0203122 -0.0398625
13 0.1515591 -0.1269046 0.0622888 -0.1607366 -0.1997680 -0.1347019 -0.0906831 0.0077347 0.3889091 0.0206312
14 -0.1107248 0.3061954 0.2173834 -0.0791243 -0.0577853 0.0261729 0.2429740 -0.0408466 0.0535753 0.0123435
15 0.0360319 -0.2247125 -0.2133664 0.0870916 -0.0089239 -0.0268229 -0.0519710 -0.0722947 -0.0677875 0.0205384
16 0.1167833 -0.1224827 0.0186933 0.0958146 0.0982077 0.0320594 0.0812428 -0.4586797 0.2634765 -0.0194422
17 0.2299822 0.1805279 -0.0723428 -0.0100571 0.1546736 0.0094545 0.1030301 0.0713064 0.0295518 -0.0073580
18 0.2808136 -0.1898929 -0.0476355 0.3530510 -0.3338903 0.0094202 -0.1791131 0.0552386 -0.0208203 0.0031561
19 0.1509384 -0.0500408 0.1270955 0.1292528 0.1965819 0.0585082 0.1864626 -0.4702579 -0.2077033 0.0156055
20 0.2462907 0.2636661 -0.2209057 -0.0270311 0.1107771 0.0559238 0.0416256 0.0280813 0.2026667 0.0070038
21 0.0439237 0.0493832 0.0497576 0.1857167 -0.4213132 0.0731834 0.3034781 0.0063219 0.0193247 -0.0022727
22 -0.3036613 -0.0392082 -0.3120348 0.0756836 -0.1451962 0.2993258 -0.1070636 0.0834729 0.3760991 0.0090551
23 -0.0773976 0.1535198 -0.1713680 -0.0094292 0.0160010 0.1089874 -0.1251265 -0.2061648 0.0927506 -0.0040765
24 0.2275202 -0.0208160 0.0173834 0.2019869 0.1252731 0.0017629 -0.4357236 -0.0058815 -0.0418935 -0.0007044
25 0.0216164 -0.0064176 -0.2941093 -0.1297623 -0.2115130 0.4069147 0.0009861 -0.2402934 0.0049433 -0.0059117
26 0.2971349 0.0684999 -0.0648237 -0.0269127 0.1744027 -0.0084069 0.2908478 0.2155995 0.2468511 -0.0038954
27 0.2214897 -0.0109367 0.0427979 0.3314989 -0.2281860 0.0737851 -0.0447546 -0.0020991 -0.0066164 -0.0001495
28 0.3267591 0.2099064 -0.2573610 -0.3547677 -0.2482774 -0.0526247 0.0128807 -0.2402230 -0.2545059 0.0045512
29 0.0901994 0.0763210 -0.1111398 -0.0370571 0.1745361 0.2054987 0.1390491 0.0954736 0.2516324 0.0030094
30 -0.0616629 -0.3249833 0.0910850 0.0116329 -0.2535638 0.1018444 0.3550465 -0.0832095 0.0048637 -0.0007671
31 -0.0493620 0.1244063 -0.3026710 0.0026025 -0.2060169 -0.5204412 0.0695571 -0.0920408 -0.1620664 -0.0029151
32 -0.0677222 0.0331322 0.0931636 -0.2675134 -0.1645874 0.2716735 -0.2448831 -0.0968911 0.0256976 -0.0026948
33 -0.0055329 0.4869861 -0.1574294 0.2490735 0.0388830 0.0225647 -0.2300185 -0.0141298 0.0002488 -0.0008612
34 0.3512493 -0.0879115 0.2946053 -0.2155859 0.0618782 0.3447259 -0.0879938 0.0452655 -0.0991552 0.0000000
35 0.1235718 -0.1056633 -0.1284031 0.2510369 0.1295751 -0.0346845 0.2896286 0.1165731 0.1472536 0.0000000
36 0.1504769 -0.2890364 0.1375003 -0.1258430 0.1364265 -0.1044077 -0.1014550 -0.0284320 0.0079791 0.0000000
41 42 43 44 45 46 47 48 49 50
1 0.0141848 0.0295263 -0.0100504 0.0376185 -0.0279975 0.0103506 0.0158189 -0.0320611 -0.0211002 0.0416959
2 0.0328897 0.0009140 -0.0192763 0.0535769 0.0633456 -0.0580395 0.0301465 -0.0035169 -0.0677878 -0.0743812
3 -0.0549435 -0.0243454 0.0196109 -0.0578023 -0.0410736 -0.0735089 -0.0616332 0.0405514 -0.0476878 0.0545608
4 -0.0060891 -0.0140460 0.0139014 -0.0755594 0.0543481 -0.0234258 -0.0514899 0.1057800 0.0421793 -0.1514987
5 -0.0060749 -0.0187697 0.0180463 -0.0574928 -0.0730952 0.1205002 -0.0613865 0.0077872 0.1791991 0.1945658
6 0.0081803 0.0020945 -0.0122163 0.0535805 0.0370061 0.1161472 0.0804193 -0.0929226 0.1227287 -0.1676093
7 -0.0329587 -0.1246165 0.0397146 -0.2390508 0.2295986 -0.0135272 -0.0975886 0.1820851 0.1631894 -0.2995875
8 -0.1550669 0.0128927 0.1288234 -0.1732184 -0.3096069 0.2027178 -0.1374219 -0.0239641 0.3114706 0.2835130
9 -0.1188400 -0.0892925 0.0861417 -0.1580657 -0.2289083 -0.3242082 -0.2413157 0.1531485 -0.2137248 0.2332750
10 0.1786961 0.1563492 0.0420431 -0.0822974 -0.0776514 -0.0457111 0.0286665 -0.0210996 0.0917621 -0.1090000
11 0.2360693 -0.1463365 0.0124464 0.2874365 0.3178964 -0.3078805 0.1009627 0.1052538 -0.1139122 -0.0915621
12 0.1590304 0.1758504 -0.0217852 0.1758660 0.1950368 0.3886973 0.1458450 -0.0645089 0.2076538 -0.0719662
13 -0.1078983 -0.1296896 -0.0578798 -0.0781742 0.1381368 0.0598879 -0.1886374 0.2013762 0.1104218 -0.2249403
14 -0.4106739 0.2614061 -0.0305455 -0.1478559 -0.2708575 0.2059084 -0.0215341 -0.0767455 -0.1154335 -0.2800419
15 -0.1999390 -0.3325994 0.0234062 -0.0553238 -0.1266021 -0.3103364 -0.1729841 -0.2676129 -0.1863807 -0.2809321
16 0.1822953 0.2247940 -0.0548808 0.2629013 -0.3318881 -0.1316460 0.1244408 -0.2132413 -0.1414077 0.1210428
17 -0.1445945 0.0766753 -0.1185216 0.3214455 0.1686099 0.2457619 -0.3846329 -0.2508441 -0.3359783 -0.1663953
18 -0.2639614 0.4162997 -0.0005390 -0.1059577 0.0037858 -0.0148641 0.1682197 0.1515075 -0.1521859 -0.2059495
19 -0.3556180 -0.2548512 0.0362051 -0.0318022 0.3478801 0.2006205 0.0410824 0.0387818 -0.0327551 0.2347326
20 -0.0454576 -0.2804990 -0.3742124 -0.2949619 -0.0867651 -0.0456126 0.3946527 -0.1720484 0.0928619 -0.0544076
21 0.2443543 -0.3430371 0.1778805 0.0845979 -0.1980210 0.1966839 -0.1751121 -0.1575344 0.1305763 -0.0301918
22 -0.2930042 -0.1213548 0.2514702 0.1682769 0.1736256 0.0795860 0.1565535 -0.0918268 -0.0950364 0.3061105
23 0.1126322 0.2316112 0.3072428 0.0194724 0.0993179 -0.0316485 -0.3713455 0.1332454 -0.0143193 0.0298259
24 0.1458896 -0.2827360 0.1746133 0.0647922 -0.2436901 0.3163943 -0.0711691 0.0131904 -0.1247009 -0.2296520
25 0.2010410 0.0351161 -0.3628577 -0.1650232 -0.0586469 0.0550746 -0.1869679 0.2244724 0.0055511 -0.0585393
26 0.2571621 0.1476835 0.3864708 -0.3750616 0.1377810 -0.0110550 -0.0026255 -0.0471219 -0.0849497 0.0239126
27 -0.0715926 0.1651153 -0.2341445 -0.0318539 0.2074555 -0.2252666 -0.1555109 -0.2262773 0.2199413 0.1703825
28 -0.1442661 0.0164123 0.3997392 0.1622177 -0.0319799 -0.1703173 0.2132469 -0.1038446 0.2064094 -0.1495202
29 -0.1885182 -0.0638804 -0.1154530 0.3823397 -0.1532333 -0.0468913 -0.0518962 0.3548439 0.1796436 -0.0238205
30 0.0530087 -0.0681419 0.1072281 -0.0221827 -0.1006347 0.1418044 0.2489403 0.2695234 -0.3083827 -0.0334599
31 0.0647482 -0.0409698 -0.2438454 -0.0264123 0.0344306 0.1829556 -0.1215603 0.1932867 -0.2103667 0.2959857
32 0.1173866 -0.0079659 -0.0643934 -0.2476150 0.1411874 0.1298673 -0.0116105 -0.3758210 -0.2910212 0.0522667
33 0.0489435 -0.0371750 0.0583668 -0.0366385 -0.0481527 0.0628879 0.2564342 0.2848158 -0.2958371 0.0666623
34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
35 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
36 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
51 52 53 54 55 56 57 58 59 60
1 -0.0521403 0.0333335 -0.0199720 -0.0040978 0.0550353 0.0387689 0.0380346 -0.0455266 0.0235066 -0.0055950
2 -0.0735205 -0.0572076 0.0248829 -0.1559023 -0.0504852 0.0298729 0.0210225 -0.0308025 -0.0341855 -0.0171421
3 0.0647149 -0.1032412 -0.0047859 0.0157409 0.0133850 0.1041062 0.0379334 0.0688127 -0.0349942 0.0049777
4 0.1961801 -0.1265624 0.0927595 0.0240023 -0.3008986 -0.1999853 -0.1791441 0.2410958 -0.1203749 0.0516902
5 0.2207558 0.1439250 -0.1574760 0.6233762 0.2316443 -0.1722842 -0.0737032 0.1583725 0.1961383 0.0716179
6 -0.1962926 0.3354389 0.1170503 -0.0998609 -0.0798479 -0.4793662 -0.1106721 -0.3246618 0.2041700 0.0108904
7 0.2584695 -0.1243724 0.0703183 -0.0611735 0.1298352 -0.0346857 -0.1243659 -0.0479495 0.0879761 -0.2447636
8 0.1508475 0.3385203 0.3366365 -0.0531849 -0.1358977 0.2883432 -0.0434621 -0.1759965 -0.3169981 -0.0012875
9 0.1087854 -0.2142136 0.4247067 -0.0206180 0.0185929 -0.1966635 0.2875018 -0.1887552 0.3371374 0.1824339
10 0.1878373 -0.0987955 0.1233464 -0.0312339 0.1357200 -0.0291727 -0.1513049 -0.0904190 0.0774863 -0.3107617
11 -0.0883299 0.0683451 0.4775054 0.1511016 -0.0894447 0.2594029 -0.0821838 -0.0305902 -0.1457642 0.0650615
12 -0.0096219 0.0810503 0.4539835 0.0092732 0.0492411 -0.1539202 0.2161474 0.1531518 0.1739632 0.1579147
13 0.2353148 -0.0099554 -0.0225603 0.0264759 -0.2702867 -0.1009497 -0.0367670 0.2903786 -0.1516926 0.2709753
14 -0.2007834 -0.0625995 0.2248034 -0.1311298 -0.1409965 0.1208318 -0.1627152 0.2136147 0.1094637 0.0097533
15 -0.1626063 0.4510867 0.0620640 0.0860957 0.1502408 -0.1551302 -0.1040494 0.1981433 -0.0458280 -0.0578532
16 0.0433116 -0.0637979 -0.0144747 0.0827684 -0.1526894 -0.1207995 -0.0831534 0.2879269 -0.1502502 0.1670092
17 0.2898083 0.1223514 -0.0991955 0.0914740 -0.0188760 0.1940758 0.1439761 -0.1932102 0.0577707 -0.1219869
18 -0.1103877 -0.1636473 0.0056047 0.1298678 0.2243314 -0.1226008 0.2067635 -0.1254350 -0.2222376 -0.0358547
19 -0.2367462 -0.0290033 -0.0488065 0.0041540 0.0525001 0.0291882 0.1891021 0.0511420 -0.1295278 0.2643125
20 -0.0805992 -0.0728658 -0.0797765 0.1671276 -0.3126011 -0.0270018 0.1526660 -0.2257652 -0.0665458 -0.0786849
21 -0.0543325 -0.1605181 -0.0279357 -0.3164712 0.0562492 -0.1017049 0.2854718 0.0801482 -0.1291343 -0.1995952
22 -0.0562403 -0.1283249 0.0992869 0.0210029 -0.0623862 0.0074999 -0.2123377 0.1310797 0.1988292 -0.3628287
23 -0.2378305 0.0814219 -0.1754872 0.1212407 -0.4329878 -0.2128687 0.1326649 -0.1807688 -0.1357311 -0.0903519
24 -0.1885294 -0.3160927 -0.0510979 0.1094279 -0.0317545 0.1118850 -0.1961266 -0.0889368 0.2490931 0.3159011
25 -0.2178109 0.1582755 0.0080540 0.0075705 0.1328277 0.3551071 0.0573197 0.0598203 0.1476985 -0.0304405
26 -0.2521713 0.1290645 -0.0790980 -0.0306011 0.1986354 0.1004333 -0.1655587 0.0797458 -0.0196249 0.1852783
27 0.0324527 0.0149317 -0.1536884 -0.3315570 -0.1524294 0.0657200 -0.1576046 -0.0289701 0.3735540 0.2778481
28 0.1631384 -0.0079752 -0.0924298 -0.0741923 0.0043044 0.1557944 -0.1327941 -0.1267971 0.0303082 0.1045624
29 -0.0472313 0.0141598 -0.0801511 -0.1657824 0.3402541 -0.1369811 -0.2016984 -0.1992832 -0.2179632 0.2136607
30 0.2129548 0.2248601 -0.0979275 0.0726148 -0.2279149 0.1274668 -0.0729660 -0.3002727 0.1370160 0.1075618
31 -0.1348291 -0.0733561 0.0898711 -0.0578524 -0.0441562 -0.2257298 -0.4987554 0.0063954 -0.1094214 -0.2110363
32 0.2777286 -0.0877186 0.1072312 -0.1295375 0.2086994 -0.1582728 -0.1572313 -0.2077682 -0.3139739 0.2657076
33 0.2341532 0.3530919 -0.1097282 -0.4043176 0.0074861 -0.1034030 0.1646298 0.2815371 0.1150198 -0.0250866
34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
35 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
36 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
61 62 63 64 65 66 67 68 69
1 -0.0334913 0.0229256 0.0041619 -0.0000639 0.0349246 -0.0934553 0.0111346 0.0198807 -0.0859908
2 0.0276125 0.0038458 0.0713394 -0.0512979 -0.0407332 -0.0170878 0.0104277 -0.0032201 -0.0031955
3 -0.0709915 -0.0878681 0.0154737 -0.0385691 -0.0157899 -0.0120338 -0.0008239 -0.0053059 0.0080809
4 0.1861882 -0.1164981 -0.0264068 -0.0082023 -0.1743444 0.4907670 -0.0688593 -0.1661779 0.4861221
5 -0.1427412 0.0068728 -0.3019086 0.1907595 0.1625079 0.0677691 -0.0941603 0.0126909 0.0183027
6 0.3453064 0.3590736 -0.0785251 0.1362288 0.0382488 0.0627398 -0.0161480 0.0247460 -0.0257016
7 -0.0129802 -0.0611987 0.0526501 0.1293034 -0.0613589 -0.1070997 0.0644166 0.3495326 -0.2745988
8 0.1400709 -0.0864000 0.0354781 0.0987667 0.0261667 0.0054419 0.2528662 -0.0265910 -0.0184404
9 0.1369101 -0.0185610 -0.0959955 -0.1121110 -0.0586517 -0.0322268 -0.1129136 0.0163867 -0.0366205
10 0.0000349 -0.1685803 0.0263963 0.1765207 -0.2192172 0.1374394 0.0737500 0.3349416 0.0514610
11 -0.0914655 0.0206682 -0.2950579 0.3226420 0.1577966 0.0243588 0.0012407 -0.0199170 -0.0388046
12 -0.1670831 -0.3630250 0.1326988 -0.2998416 -0.0375166 -0.0622218 -0.0174093 0.0208393 -0.0143015
13 0.1937939 0.0996636 0.0404121 -0.1175268 0.2133979 -0.1731515 -0.0313517 -0.0578308 -0.3966457
14 -0.3206266 0.1331427 -0.2451055 0.1791428 -0.0519247 -0.0190990 -0.2934164 0.0487151 -0.0541127
15 -0.1139963 -0.2773314 0.2207374 -0.1187592 0.0754560 0.0056250 0.1079168 0.0814888 0.0680229
16 0.2722165 -0.0450283 0.0571765 0.0770403 -0.0553801 0.0350050 -0.0097056 0.4514454 -0.2864243
17 0.2734368 -0.1815450 -0.2162299 0.0133263 -0.1810753 -0.0289097 -0.0777653 -0.0612986 -0.0227483
18 0.2183019 -0.2405730 0.0009031 0.1265437 0.4689403 0.0766854 0.2116438 -0.0586523 0.0261870
19 0.1118400 -0.0057876 0.0077536 0.1784513 -0.1583173 0.0594916 -0.0482715 0.5134349 0.1908915
20 -0.0051253 -0.3160317 -0.3084059 -0.0928350 -0.1507352 0.0310762 -0.0284886 -0.0356236 -0.2004684
21 0.0130056 -0.1381975 -0.1232193 0.2045369 0.3744170 0.1131160 -0.3276040 0.0160507 -0.0030381
22 0.0745906 -0.0065058 0.0552286 -0.1628536 0.1062836 0.3900626 0.0766634 -0.1183872 -0.3787490
23 -0.3619518 -0.0887989 -0.1363011 -0.1168617 -0.0299014 0.1251391 0.1333247 0.1874192 -0.1184150
24 0.0364718 -0.0910805 -0.0249846 0.0707238 0.0084858 0.0019541 0.4948100 -0.0196566 0.0199435
25 0.1627716 0.1361486 -0.1116512 -0.3626432 0.1718334 0.4158927 -0.0225213 0.2509099 -0.0378989
26 0.2892013 -0.2578261 -0.1207080 0.0349764 -0.2255809 -0.0225241 -0.2663773 -0.2001067 -0.2045428
27 -0.0661807 -0.3177468 0.0127841 0.2433497 0.2743790 0.0870362 0.0870520 0.0048614 0.0021731
28 0.0852495 -0.0068219 -0.3544663 -0.4626581 0.2070910 -0.1373592 -0.0946084 0.2526640 0.2198747
29 -0.1363679 -0.2140652 -0.0916733 -0.0227118 -0.2417127 0.2346118 -0.1295914 -0.0945852 -0.2333909
30 -0.1092192 -0.1620682 0.4028919 0.0829696 0.1945899 0.1035059 -0.3831561 0.1114466 0.0010525
31 0.0672950 -0.2121734 -0.1409088 -0.1529466 0.1966682 -0.3986205 -0.0707761 0.0787493 0.1906062
32 -0.2861340 0.1977764 -0.0715920 -0.1555281 0.1020132 0.2397241 0.0619684 0.0505177 -0.0927017
33 -0.0692302 -0.0457038 -0.3693347 0.0778544 -0.0496695 0.0091582 0.3320493 0.0015476 -0.0110880
34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
35 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
36 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Iter=13 L=6 The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
5
0 0.001359391653558
1 0.000293738910746
2 -0.001956914932723
3 0.034937129155604
4 -0.101669749224979
5 0.835306890567174
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000261750494
Norm of residual vector 0 after precondition 0.0000261750494
1 0.1229317523 -2.47e-14 2.62e-05 N
Norm of residual vector af preconditioning 0.0000147521925
Norm of residual vector 1 before precondition 0.0002495470917
Norm of residual vector 1 after precondition 0.0002495470917
2 0.1929389960 -7.77e-16 2.50e-04 N
Norm of residual vector af preconditioning 0.0001564322764
Norm of residual vector 2 before precondition 0.0000515967144
Norm of residual vector 2 after precondition 0.0000515967144
3 0.2367681354 -1.57e-14 5.16e-05 N
Norm of residual vector af preconditioning 0.0000350419702
Iter=14 L=9 resetting norm
SigmaSS, D(norm sigma)= 0.2570034104
FSD , D(norm sigma)= -0.0004559591
WamefSD, D(norm sigma)= 0.0132718593
WmnieSD, D(norm sigma)= -0.0045007145
WmaijDS, D(norm sigma)= 0.0132119814
WabejDS, D(norm sigma)= 0.0006034851
WnmjeDS, D(norm sigma)= 0.0000775839
WbmfeDS, D(norm sigma)= -0.0002177191
Fbe_FDD , D(norm sigma)= 0.7239116638
Fmj_DD, D(norm sigma)= 0.9303853403
WmnijDD, D(norm sigma)= 0.4583314884
WabefDD, D(norm sigma)= 0.2357633073
WmbejDD, D(norm sigma)= -0.9521139051
WmnefDD XAF, D(norm sigma)= 0.0010283706
WmnefDD XLI, D(norm sigma)= 0.0001094016
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2871594648
FSD , D(norm sigma)= 0.0011153390
WamefSD, D(norm sigma)= -0.0040645297
WmnieSD, D(norm sigma)= 0.0010693602
WmaijDS, D(norm sigma)= 0.0222228560
WabejDS, D(norm sigma)= 0.0003555630
WnmjeDS, D(norm sigma)= 0.0000692996
WbmfeDS, D(norm sigma)= -0.0002251590
Fbe_FDD , D(norm sigma)= 0.7424777576
Fmj_DD, D(norm sigma)= 0.7974005574
WmnijDD, D(norm sigma)= 0.4020776732
WabefDD, D(norm sigma)= 0.2131874591
WmbejDD, D(norm sigma)= -0.9267448717
WmnefDD XAF, D(norm sigma)= 0.0009497480
WmnefDD XLI, D(norm sigma)= 0.0001225457
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2932379839
FSD , D(norm sigma)= -0.0006744093
WamefSD, D(norm sigma)= -0.0019687843
WmnieSD, D(norm sigma)= 0.0169858104
WmaijDS, D(norm sigma)= 0.0201780560
WabejDS, D(norm sigma)= 0.0011292630
WnmjeDS, D(norm sigma)= 0.0000124660
WbmfeDS, D(norm sigma)= 0.0000013060
Fbe_FDD , D(norm sigma)= 0.5371177218
Fmj_DD, D(norm sigma)= 0.8264464422
WmnijDD, D(norm sigma)= 0.4145950864
WabefDD, D(norm sigma)= 0.1929460085
WmbejDD, D(norm sigma)= -0.9038644724
WmnefDD XAF, D(norm sigma)= 0.0008634887
WmnefDD XLI, D(norm sigma)= 0.0001734396
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
5 6 7 8
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000085424781
Norm of residual vector 0 after precondition 0.0000085424781
1 0.1229317893 3.69e-08 8.54e-06 N
Norm of residual vector af preconditioning 0.0000049325746
Norm of residual vector 1 before precondition 0.0000941106022
Norm of residual vector 1 after precondition 0.0000941106022
2 0.1929389361 -5.99e-08 9.41e-05 N
Norm of residual vector af preconditioning 0.0000601018008
Norm of residual vector 2 before precondition 0.0000219422447
Norm of residual vector 2 after precondition 0.0000219422447
3 0.2367681476 1.21e-08 2.19e-05 N
Norm of residual vector af preconditioning 0.0000152581619
Iter=15 L=12 resetting norm
SigmaSS, D(norm sigma)= 0.2763026575
FSD , D(norm sigma)= 0.0002405958
WamefSD, D(norm sigma)= 0.0013183900
WmnieSD, D(norm sigma)= 0.0087691865
WmaijDS, D(norm sigma)= 0.0112669393
WabejDS, D(norm sigma)= 0.0016490446
WnmjeDS, D(norm sigma)= 0.0000204971
WbmfeDS, D(norm sigma)= -0.0000146854
Fbe_FDD , D(norm sigma)= 0.7285758991
Fmj_DD, D(norm sigma)= 0.9064626044
WmnijDD, D(norm sigma)= 0.4554326971
WabefDD, D(norm sigma)= 0.2332935799
WmbejDD, D(norm sigma)= -0.9806078484
WmnefDD XAF, D(norm sigma)= 0.0007861388
WmnefDD XLI, D(norm sigma)= 0.0001663307
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3315484275
FSD , D(norm sigma)= 0.0018360741
WamefSD, D(norm sigma)= -0.0019966620
WmnieSD, D(norm sigma)= 0.0053689162
WmaijDS, D(norm sigma)= 0.0246864030
WabejDS, D(norm sigma)= 0.0028909968
WnmjeDS, D(norm sigma)= 0.0003747856
WbmfeDS, D(norm sigma)= 0.0001591521
Fbe_FDD , D(norm sigma)= 0.6579343904
Fmj_DD, D(norm sigma)= 0.7381575671
WmnijDD, D(norm sigma)= 0.3793422100
WabefDD, D(norm sigma)= 0.2025657558
WmbejDD, D(norm sigma)= -0.8320958855
WmnefDD XAF, D(norm sigma)= 0.0009018051
WmnefDD XLI, D(norm sigma)= 0.0001031156
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2499516319
FSD , D(norm sigma)= 0.0009137007
WamefSD, D(norm sigma)= 0.0019290042
WmnieSD, D(norm sigma)= 0.0037119729
WmaijDS, D(norm sigma)= 0.0145809310
WabejDS, D(norm sigma)= 0.0017046386
WnmjeDS, D(norm sigma)= 0.0000466197
WbmfeDS, D(norm sigma)= -0.0000078739
Fbe_FDD , D(norm sigma)= 0.6217627935
Fmj_DD, D(norm sigma)= 0.9042120808
WmnijDD, D(norm sigma)= 0.4280968254
WabefDD, D(norm sigma)= 0.2022395747
WmbejDD, D(norm sigma)= -0.9878639284
WmnefDD XAF, D(norm sigma)= 0.0010731762
WmnefDD XLI, D(norm sigma)= 0.0000124638
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
9 -0.000002244702293 -0.000018418022348 -0.000002424758299 0.052281697800149 -0.051059792482742
10 -0.000001574302271 -0.000022246646439 -0.000004479576749 0.014424848414928 -0.020127990187054
11 0.000000052355629 0.000001290816395 0.000000132214989 -0.018464146830587 0.078233463221985
5 6 7 8 9
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436 0.001888962076583
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331 -0.001677854528698
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283 0.000593362020016
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688 0.051647669946928
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237 -0.053392004392471
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647 0.039662646261904
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847 0.431290751164422
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090 -0.047511093975014
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706 -0.036600783869737
9 0.039680727634105 0.430667279937752 -0.047737245704470 -0.036942576376830 1.362452366150994
10 0.003851047377681 0.042118392887435 0.406435992290160 0.087233460503652 -0.057709241633580
11 0.090124348415992 0.036063918075767 -0.065003464356106 -0.275587831543885 0.041085432630379
10 11
0 -0.001212836545459 -0.000051845869548
1 0.000514345706262 -0.000322831446901
2 -0.000189097765170 0.000285975246105
3 0.015483980645917 -0.018579805439155
4 -0.018920209978389 0.078206216194666
5 0.001919131438723 0.090232285110457
6 0.041420864176092 0.036181755842205
7 0.406650665896712 -0.066320092100871
8 0.087836354355142 -0.275548061313126
9 -0.056564974497403 0.040218037591380
10 1.179714811154635 -0.092637463651509
11 -0.093377218403175 1.221656524736601
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000030379054
Norm of residual vector 0 after precondition 0.0000030379054
1 0.1229317846 -4.66e-09 3.04e-06 N
Norm of residual vector af preconditioning 0.0000018276681
Norm of residual vector 1 before precondition 0.0000375776488
Norm of residual vector 1 after precondition 0.0000375776488
2 0.1929390521 1.16e-07 3.76e-05 N
Norm of residual vector af preconditioning 0.0000244801971
Norm of residual vector 2 before precondition 0.0000095624570
Norm of residual vector 2 after precondition 0.0000095624570
3 0.2367681427 -4.85e-09 9.56e-06 N
Norm of residual vector af preconditioning 0.0000064770927
Iter=16 L=15 resetting norm
SigmaSS, D(norm sigma)= 0.2462960687
FSD , D(norm sigma)= 0.0000701024
WamefSD, D(norm sigma)= 0.0135935937
WmnieSD, D(norm sigma)= 0.0100574103
WmaijDS, D(norm sigma)= 0.0108327881
WabejDS, D(norm sigma)= 0.0008408156
WnmjeDS, D(norm sigma)= -0.0000033403
WbmfeDS, D(norm sigma)= -0.0000133164
Fbe_FDD , D(norm sigma)= 0.7304123145
Fmj_DD, D(norm sigma)= 0.8831865312
WmnijDD, D(norm sigma)= 0.4442547853
WabefDD, D(norm sigma)= 0.2347238519
WmbejDD, D(norm sigma)= -1.0182378001
WmnefDD XAF, D(norm sigma)= 0.0010861569
WmnefDD XLI, D(norm sigma)= 0.0000347766
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3494342161
FSD , D(norm sigma)= -0.0006073210
WamefSD, D(norm sigma)= 0.0029569804
WmnieSD, D(norm sigma)= 0.0137084976
WmaijDS, D(norm sigma)= 0.0173992509
WabejDS, D(norm sigma)= 0.0042070735
WnmjeDS, D(norm sigma)= 0.0004421158
WbmfeDS, D(norm sigma)= 0.0001421040
Fbe_FDD , D(norm sigma)= 0.8295840955
Fmj_DD, D(norm sigma)= 0.8413320676
WmnijDD, D(norm sigma)= 0.4021934083
WabefDD, D(norm sigma)= 0.2349270590
WmbejDD, D(norm sigma)= -0.9742464432
WmnefDD XAF, D(norm sigma)= 0.0012661550
WmnefDD XLI, D(norm sigma)= 0.0000520504
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2763037552
FSD , D(norm sigma)= 0.0003394975
WamefSD, D(norm sigma)= 0.0018269139
WmnieSD, D(norm sigma)= 0.0091746578
WmaijDS, D(norm sigma)= 0.0176276431
WabejDS, D(norm sigma)= 0.0011921977
WnmjeDS, D(norm sigma)= -0.0000162526
WbmfeDS, D(norm sigma)= -0.0001749206
Fbe_FDD , D(norm sigma)= 0.6908939110
Fmj_DD, D(norm sigma)= 0.8607884406
WmnijDD, D(norm sigma)= 0.4112244435
WabefDD, D(norm sigma)= 0.2237657623
WmbejDD, D(norm sigma)= -0.9989493985
WmnefDD XAF, D(norm sigma)= 0.0006543962
WmnefDD XLI, D(norm sigma)= 0.0000707892
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
9 -0.000002244702293 -0.000018418022348 -0.000002424758299 0.052281697800149 -0.051059792482742
10 -0.000001574302271 -0.000022246646439 -0.000004479576749 0.014424848414928 -0.020127990187054
11 0.000000052355629 0.000001290816395 0.000000132214989 -0.018464146830587 0.078233463221985
12 -0.000002298586616 -0.000018881271481 -0.000002164723046 -0.052192523919670 -0.020421986415034
13 0.000000611569847 -0.000004914274991 -0.000003015903500 0.091222560622143 -0.194332622909958
14 0.000000340551800 0.000008955912901 0.000003988407556 -0.012808466244566 -0.026469129003229
5 6 7 8 9
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436 0.001888962076583
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331 -0.001677854528698
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283 0.000593362020016
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688 0.051647669946928
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237 -0.053392004392471
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647 0.039662646261904
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847 0.431290751164422
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090 -0.047511093975014
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706 -0.036600783869737
9 0.039680727634105 0.430667279937752 -0.047737245704470 -0.036942576376830 1.362452366150994
10 0.003851047377681 0.042118392887435 0.406435992290160 0.087233460503652 -0.057709241633580
11 0.090124348415992 0.036063918075767 -0.065003464356106 -0.275587831543885 0.041085432630379
12 0.036157389769276 0.107137153315771 -0.026800105327812 -0.002933997891383 -0.403225037638730
13 0.012156285582458 -0.088386496198691 0.211972893065954 -0.003925042780434 -0.004993694367105
14 0.133364777575781 -0.019932670747453 -0.048597828195192 0.173082879508116 -0.022692166610956
10 11 12 13 14
0 -0.001212836545459 -0.000051845869548 0.002046104063423 -0.001087050892992 0.001501246600207
1 0.000514345706262 -0.000322831446901 -0.000831693693504 0.000705541540927 0.000342723510107
2 -0.000189097765170 0.000285975246105 -0.000726718731624 0.000755382770853 0.000351697746023
3 0.015483980645917 -0.018579805439155 -0.053120413751776 0.089804748412516 -0.013132430050795
4 -0.018920209978389 0.078206216194666 -0.020375225996298 -0.197315796120017 -0.024776204846424
5 0.001919131438723 0.090232285110457 0.034897148622948 0.013528060061942 0.133503664756264
6 0.041420864176092 0.036181755842205 0.108186800396236 -0.088495275981369 -0.020145198755883
7 0.406650665896712 -0.066320092100871 -0.027011668739482 0.211470418513765 -0.047865806893095
8 0.087836354355142 -0.275548061313126 -0.001827513285510 -0.004177552559454 0.173240366815824
9 -0.056564974497403 0.040218037591380 -0.404090604751653 -0.004598709217497 -0.022897039924714
10 1.179714811154635 -0.092637463651509 0.081812543434720 -0.338856420349817 -0.012169954884138
11 -0.093377218403175 1.221656524736601 -0.025648512280458 0.066344278059437 0.348665834411456
12 0.081485964871096 -0.025722887094088 1.247610412656194 -0.058383807054544 -0.059098835957283
13 -0.338982625391009 0.066832219889123 -0.057654531848897 1.380584403730544 0.063484400222394
14 -0.012011747325520 0.349234687070203 -0.059600270505355 0.063778916297475 1.199501126594615
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000011969546
Norm of residual vector 0 after precondition 0.0000011969546
1 0.1229317782 -6.45e-09 1.20e-06 N
Norm of residual vector af preconditioning 0.0000007131666
Norm of residual vector 1 before precondition 0.0000164878198
Norm of residual vector 1 after precondition 0.0000164878198
2 0.1929390862 3.41e-08 1.65e-05 N
Norm of residual vector af preconditioning 0.0000109628136
Norm of residual vector 2 before precondition 0.0000044200142
Norm of residual vector 2 after precondition 0.0000044200142
3 0.2367681449 2.19e-09 4.42e-06 N
Norm of residual vector af preconditioning 0.0000032109472
Iter=17 L=18 resetting norm
SigmaSS, D(norm sigma)= 0.2635860745
FSD , D(norm sigma)= -0.0006603236
WamefSD, D(norm sigma)= 0.0052582838
WmnieSD, D(norm sigma)= 0.0080351393
WmaijDS, D(norm sigma)= 0.0121710423
WabejDS, D(norm sigma)= 0.0031225042
WnmjeDS, D(norm sigma)= 0.0000249411
WbmfeDS, D(norm sigma)= -0.0000047129
Fbe_FDD , D(norm sigma)= 0.7705102397
Fmj_DD, D(norm sigma)= 0.8777101807
WmnijDD, D(norm sigma)= 0.4379697843
WabefDD, D(norm sigma)= 0.2317818631
WmbejDD, D(norm sigma)= -0.9984727635
WmnefDD XAF, D(norm sigma)= 0.0009193576
WmnefDD XLI, D(norm sigma)= 0.0001375437
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3351523411
FSD , D(norm sigma)= 0.0010350369
WamefSD, D(norm sigma)= -0.0027357524
WmnieSD, D(norm sigma)= 0.0039130941
WmaijDS, D(norm sigma)= 0.0185629500
WabejDS, D(norm sigma)= 0.0046266251
WnmjeDS, D(norm sigma)= 0.0001278142
WbmfeDS, D(norm sigma)= 0.0000201932
Fbe_FDD , D(norm sigma)= 0.9059504453
Fmj_DD, D(norm sigma)= 0.8028088852
WmnijDD, D(norm sigma)= 0.3929447122
WabefDD, D(norm sigma)= 0.2549779394
WmbejDD, D(norm sigma)= -1.0179920437
WmnefDD XAF, D(norm sigma)= 0.0011235714
WmnefDD XLI, D(norm sigma)= 0.0004379301
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2922068412
FSD , D(norm sigma)= -0.0005465219
WamefSD, D(norm sigma)= -0.0034775702
WmnieSD, D(norm sigma)= 0.0001053683
WmaijDS, D(norm sigma)= 0.0205927237
WabejDS, D(norm sigma)= 0.0027840735
WnmjeDS, D(norm sigma)= 0.0001003158
WbmfeDS, D(norm sigma)= 0.0000588499
Fbe_FDD , D(norm sigma)= 0.6967035696
Fmj_DD, D(norm sigma)= 0.8155640659
WmnijDD, D(norm sigma)= 0.4043668972
WabefDD, D(norm sigma)= 0.2125328118
WmbejDD, D(norm sigma)= -0.9671312955
WmnefDD XAF, D(norm sigma)= 0.0009414565
WmnefDD XLI, D(norm sigma)= 0.0001299036
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
9 -0.000002244702293 -0.000018418022348 -0.000002424758299 0.052281697800149 -0.051059792482742
10 -0.000001574302271 -0.000022246646439 -0.000004479576749 0.014424848414928 -0.020127990187054
11 0.000000052355629 0.000001290816395 0.000000132214989 -0.018464146830587 0.078233463221985
12 -0.000002298586616 -0.000018881271481 -0.000002164723046 -0.052192523919670 -0.020421986415034
13 0.000000611569847 -0.000004914274991 -0.000003015903500 0.091222560622143 -0.194332622909958
14 0.000000340551800 0.000008955912901 0.000003988407556 -0.012808466244566 -0.026469129003229
15 -0.000000869591294 -0.000008104582824 -0.000001519497080 0.070500785479465 -0.050736361758830
16 0.000001945541619 0.000011623845940 0.000000225229541 0.088951995837299 0.030647142452176
17 -0.000000337260174 -0.000003449341773 -0.000000084229532 0.022193506103950 -0.015748511472348
5 6 7 8 9
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436 0.001888962076583
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331 -0.001677854528698
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283 0.000593362020016
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688 0.051647669946928
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237 -0.053392004392471
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647 0.039662646261904
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847 0.431290751164422
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090 -0.047511093975014
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706 -0.036600783869737
9 0.039680727634105 0.430667279937752 -0.047737245704470 -0.036942576376830 1.362452366150994
10 0.003851047377681 0.042118392887435 0.406435992290160 0.087233460503652 -0.057709241633580
11 0.090124348415992 0.036063918075767 -0.065003464356106 -0.275587831543885 0.041085432630379
12 0.036157389769276 0.107137153315771 -0.026800105327812 -0.002933997891383 -0.403225037638730
13 0.012156285582458 -0.088386496198691 0.211972893065954 -0.003925042780434 -0.004993694367105
14 0.133364777575781 -0.019932670747453 -0.048597828195192 0.173082879508116 -0.022692166610956
15 0.027817218675404 0.051886582505640 -0.019761807769270 -0.033427456861865 0.150365467601687
16 -0.069234893704425 -0.128731197359153 0.157872829097515 0.004301327610379 -0.036472925292120
17 0.028014101595443 0.010914384005698 -0.030245351081828 0.112321959673248 0.021177063875355
10 11 12 13 14
0 -0.001212836545459 -0.000051845869548 0.002046104063423 -0.001087050892992 0.001501246600207
1 0.000514345706262 -0.000322831446901 -0.000831693693504 0.000705541540927 0.000342723510107
2 -0.000189097765170 0.000285975246105 -0.000726718731624 0.000755382770853 0.000351697746023
3 0.015483980645917 -0.018579805439155 -0.053120413751776 0.089804748412516 -0.013132430050795
4 -0.018920209978389 0.078206216194666 -0.020375225996298 -0.197315796120017 -0.024776204846424
5 0.001919131438723 0.090232285110457 0.034897148622948 0.013528060061942 0.133503664756264
6 0.041420864176092 0.036181755842205 0.108186800396236 -0.088495275981369 -0.020145198755883
7 0.406650665896712 -0.066320092100871 -0.027011668739482 0.211470418513765 -0.047865806893095
8 0.087836354355142 -0.275548061313126 -0.001827513285510 -0.004177552559454 0.173240366815824
9 -0.056564974497403 0.040218037591380 -0.404090604751653 -0.004598709217497 -0.022897039924714
10 1.179714811154635 -0.092637463651509 0.081812543434720 -0.338856420349817 -0.012169954884138
11 -0.093377218403175 1.221656524736601 -0.025648512280458 0.066344278059437 0.348665834411456
12 0.081485964871096 -0.025722887094088 1.247610412656194 -0.058383807054544 -0.059098835957283
13 -0.338982625391009 0.066832219889123 -0.057654531848897 1.380584403730544 0.063484400222394
14 -0.012011747325520 0.349234687070203 -0.059600270505355 0.063778916297475 1.199501126594615
15 -0.047532865114357 0.032792030298901 0.402816651279669 -0.039234525695314 -0.022675008576151
16 0.223587311686545 -0.035189941698882 -0.009147210413713 0.380908422154440 -0.005326920233730
17 -0.065367246607139 -0.082272825294138 0.023566492305167 0.000726964029849 0.399012503583110
15 16 17
0 0.000330367775254 0.001559074170145 0.000015226237614
1 -0.001159211001878 -0.000351036650937 -0.000003445778090
2 -0.000088696544867 0.000929140414524 0.002593458881446
3 0.071072860695910 0.087852768104899 0.022620693841131
4 -0.051383171850944 0.029889718540980 -0.015781374953733
5 0.027246915294145 -0.068507459933826 0.027802588773344
6 0.051176331372080 -0.130146727154884 0.011472363781190
7 -0.019392453062353 0.157709524905407 -0.030705197810287
8 -0.033362768715766 0.002847996516244 0.112121260275491
9 0.150256402586009 -0.037231323407753 0.021193850706760
10 -0.049165780460964 0.224471994639462 -0.065641039363981
11 0.032716029261246 -0.035830438476893 -0.082590327006962
12 0.402224076647880 -0.010568825617872 0.022929232478559
13 -0.039599054263742 0.378967597138089 0.001279375482882
14 -0.021812958640213 -0.006105337040754 0.399347933117504
15 1.311864237444931 -0.128589588299173 0.019331195323798
16 -0.128896042399553 1.279177670466253 0.071593489783132
17 0.018788234435887 0.072802197454804 1.163299159876593
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000004520470
Norm of residual vector 0 after precondition 0.0000004520470
1 0.1229317764 -1.77e-09 4.52e-07 Y
Norm of residual vector 1 before precondition 0.0000072876276
Norm of residual vector 1 after precondition 0.0000072876276
2 0.1929390763 -9.89e-09 7.29e-06 N
Norm of residual vector af preconditioning 0.0000046966689
Norm of residual vector 2 before precondition 0.0000022657745
Norm of residual vector 2 after precondition 0.0000022657745
3 0.2367681438 -1.05e-09 2.27e-06 N
Norm of residual vector af preconditioning 0.0000015621749
Iter=18 L=20 resetting norm
SigmaSS, D(norm sigma)= 0.2447060871
FSD , D(norm sigma)= 0.0009226825
WamefSD, D(norm sigma)= 0.0025479414
WmnieSD, D(norm sigma)= 0.0007856958
WmaijDS, D(norm sigma)= 0.0101187680
WabejDS, D(norm sigma)= 0.0012183563
WnmjeDS, D(norm sigma)= 0.0000059837
WbmfeDS, D(norm sigma)= 0.0000063381
Fbe_FDD , D(norm sigma)= 0.7069942308
Fmj_DD, D(norm sigma)= 0.9140206069
WmnijDD, D(norm sigma)= 0.4451346992
WabefDD, D(norm sigma)= 0.2250635973
WmbejDD, D(norm sigma)= -1.0329728805
WmnefDD XAF, D(norm sigma)= 0.0009436509
WmnefDD XLI, D(norm sigma)= 0.0000400090
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3432896292
FSD , D(norm sigma)= 0.0006998835
WamefSD, D(norm sigma)= 0.0021264581
WmnieSD, D(norm sigma)= -0.0064448035
WmaijDS, D(norm sigma)= 0.0244949896
WabejDS, D(norm sigma)= 0.0060780626
WnmjeDS, D(norm sigma)= 0.0001929449
WbmfeDS, D(norm sigma)= 0.0003158504
Fbe_FDD , D(norm sigma)= 0.7255931361
Fmj_DD, D(norm sigma)= 0.7639111812
WmnijDD, D(norm sigma)= 0.3760809258
WabefDD, D(norm sigma)= 0.2100570052
WmbejDD, D(norm sigma)= -0.8685588066
WmnefDD XAF, D(norm sigma)= 0.0009829624
WmnefDD XLI, D(norm sigma)= 0.0000208107
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
9 -0.000002244702293 -0.000018418022348 -0.000002424758299 0.052281697800149 -0.051059792482742
10 -0.000001574302271 -0.000022246646439 -0.000004479576749 0.014424848414928 -0.020127990187054
11 0.000000052355629 0.000001290816395 0.000000132214989 -0.018464146830587 0.078233463221985
12 -0.000002298586616 -0.000018881271481 -0.000002164723046 -0.052192523919670 -0.020421986415034
13 0.000000611569847 -0.000004914274991 -0.000003015903500 0.091222560622143 -0.194332622909958
14 0.000000340551800 0.000008955912901 0.000003988407556 -0.012808466244566 -0.026469129003229
15 -0.000000869591294 -0.000008104582824 -0.000001519497080 0.070500785479465 -0.050736361758830
16 0.000001945541619 0.000011623845940 0.000000225229541 0.088951995837299 0.030647142452176
17 -0.000000337260174 -0.000003449341773 -0.000000084229532 0.022193506103950 -0.015748511472348
18 0.000000976428070 0.000010863385996 0.000001824576104 -0.056473146961846 0.090182953119602
19 -0.000000167069957 -0.000001190879240 0.000000360369833 -0.098838494803960 0.046194363590305
5 6 7 8 9
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436 0.001888962076583
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331 -0.001677854528698
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283 0.000593362020016
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688 0.051647669946928
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237 -0.053392004392471
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647 0.039662646261904
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847 0.431290751164422
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090 -0.047511093975014
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706 -0.036600783869737
9 0.039680727634105 0.430667279937752 -0.047737245704470 -0.036942576376830 1.362452366150994
10 0.003851047377681 0.042118392887435 0.406435992290160 0.087233460503652 -0.057709241633580
11 0.090124348415992 0.036063918075767 -0.065003464356106 -0.275587831543885 0.041085432630379
12 0.036157389769276 0.107137153315771 -0.026800105327812 -0.002933997891383 -0.403225037638730
13 0.012156285582458 -0.088386496198691 0.211972893065954 -0.003925042780434 -0.004993694367105
14 0.133364777575781 -0.019932670747453 -0.048597828195192 0.173082879508116 -0.022692166610956
15 0.027817218675404 0.051886582505640 -0.019761807769270 -0.033427456861865 0.150365467601687
16 -0.069234893704425 -0.128731197359153 0.157872829097515 0.004301327610379 -0.036472925292120
17 0.028014101595443 0.010914384005698 -0.030245351081828 0.112321959673248 0.021177063875355
18 -0.064257868117748 -0.017232136127305 -0.018094527695443 -0.045468456911815 0.019506952180383
19 0.033565845489734 0.042042540830258 0.012591054673732 0.071419293465280 -0.065418715229866
10 11 12 13 14
0 -0.001212836545459 -0.000051845869548 0.002046104063423 -0.001087050892992 0.001501246600207
1 0.000514345706262 -0.000322831446901 -0.000831693693504 0.000705541540927 0.000342723510107
2 -0.000189097765170 0.000285975246105 -0.000726718731624 0.000755382770853 0.000351697746023
3 0.015483980645917 -0.018579805439155 -0.053120413751776 0.089804748412516 -0.013132430050795
4 -0.018920209978389 0.078206216194666 -0.020375225996298 -0.197315796120017 -0.024776204846424
5 0.001919131438723 0.090232285110457 0.034897148622948 0.013528060061942 0.133503664756264
6 0.041420864176092 0.036181755842205 0.108186800396236 -0.088495275981369 -0.020145198755883
7 0.406650665896712 -0.066320092100871 -0.027011668739482 0.211470418513765 -0.047865806893095
8 0.087836354355142 -0.275548061313126 -0.001827513285510 -0.004177552559454 0.173240366815824
9 -0.056564974497403 0.040218037591380 -0.404090604751653 -0.004598709217497 -0.022897039924714
10 1.179714811154635 -0.092637463651509 0.081812543434720 -0.338856420349817 -0.012169954884138
11 -0.093377218403175 1.221656524736601 -0.025648512280458 0.066344278059437 0.348665834411456
12 0.081485964871096 -0.025722887094088 1.247610412656194 -0.058383807054544 -0.059098835957283
13 -0.338982625391009 0.066832219889123 -0.057654531848897 1.380584403730544 0.063484400222394
14 -0.012011747325520 0.349234687070203 -0.059600270505355 0.063778916297475 1.199501126594615
15 -0.047532865114357 0.032792030298901 0.402816651279669 -0.039234525695314 -0.022675008576151
16 0.223587311686545 -0.035189941698882 -0.009147210413713 0.380908422154440 -0.005326920233730
17 -0.065367246607139 -0.082272825294138 0.023566492305167 0.000726964029849 0.399012503583110
18 0.074356154644813 0.026600023663789 -0.148090233292504 -0.084436144447216 0.022118940825434
19 0.096099250911640 0.031765108641369 0.040933368097613 -0.150572811879082 0.050286072737620
15 16 17 18 19
0 0.000330367775254 0.001559074170145 0.000015226237614 -0.001277636165934 -0.001345902961134
1 -0.001159211001878 -0.000351036650937 -0.000003445778090 0.000419680092715 0.000785168512178
2 -0.000088696544867 0.000929140414524 0.002593458881446 -0.000596369713334 -0.001319007680777
3 0.071072860695910 0.087852768104899 0.022620693841131 -0.055868134483648 -0.100108068692942
4 -0.051383171850944 0.029889718540980 -0.015781374953733 0.091696632011041 0.045600197946561
5 0.027246915294145 -0.068507459933826 0.027802588773344 -0.064754673268682 0.035686528065985
6 0.051176331372080 -0.130146727154884 0.011472363781190 -0.018202554196738 0.043628688832587
7 -0.019392453062353 0.157709524905407 -0.030705197810287 -0.016985241717584 0.011531126381229
8 -0.033362768715766 0.002847996516244 0.112121260275491 -0.045968705260983 0.071514328910644
9 0.150256402586009 -0.037231323407753 0.021193850706760 0.019534761030760 -0.065714541067395
10 -0.049165780460964 0.224471994639462 -0.065641039363981 0.074262045373197 0.095455412055720
11 0.032716029261246 -0.035830438476893 -0.082590327006962 0.026727861390371 0.031433350124764
12 0.402224076647880 -0.010568825617872 0.022929232478559 -0.146483790486224 0.040751352575319
13 -0.039599054263742 0.378967597138089 0.001279375482882 -0.084894499773102 -0.150703028463626
14 -0.021812958640213 -0.006105337040754 0.399347933117504 0.021915285571219 0.050718839172961
15 1.311864237444931 -0.128589588299173 0.019331195323798 0.317972143581741 -0.116638389863830
16 -0.128896042399553 1.279177670466253 0.071593489783132 0.062035335691441 0.328718630630472
17 0.018788234435887 0.072802197454804 1.163299159876593 -0.044369910736079 -0.160447687815556
18 0.318172600374358 0.063392250326972 -0.044284993817829 1.286569252199022 -0.025398215444146
19 -0.117442595538700 0.329146402684237 -0.161650156093326 -0.026151345310695 1.250357156572763
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000001656325
Norm of residual vector 0 after precondition 0.0000001656325
1 0.1229317762 -2.39e-10 1.66e-07 Y
Norm of residual vector 1 before precondition 0.0000029095770
Norm of residual vector 1 after precondition 0.0000029095770
2 0.1929390738 -2.49e-09 2.91e-06 N
Norm of residual vector af preconditioning 0.0000019321140
Norm of residual vector 2 before precondition 0.0000010035744
Norm of residual vector 2 after precondition 0.0000010035744
3 0.2367681456 1.75e-09 1.00e-06 N
Norm of residual vector af preconditioning 0.0000007043688
Iter=19 L=22 resetting norm
SigmaSS, D(norm sigma)= 0.2418044763
FSD , D(norm sigma)= 0.0001226049
WamefSD, D(norm sigma)= -0.0024415682
WmnieSD, D(norm sigma)= 0.0111150842
WmaijDS, D(norm sigma)= 0.0120484352
WabejDS, D(norm sigma)= 0.0027506835
WnmjeDS, D(norm sigma)= 0.0000707411
WbmfeDS, D(norm sigma)= 0.0000551022
Fbe_FDD , D(norm sigma)= 0.6569961498
Fmj_DD, D(norm sigma)= 0.8996474888
WmnijDD, D(norm sigma)= 0.4379610823
WabefDD, D(norm sigma)= 0.2108548100
WmbejDD, D(norm sigma)= -1.0049926390
WmnefDD XAF, D(norm sigma)= 0.0007108838
WmnefDD XLI, D(norm sigma)= 0.0000474372
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.3234165624
FSD , D(norm sigma)= 0.0004051507
WamefSD, D(norm sigma)= -0.0047789453
WmnieSD, D(norm sigma)= 0.0027334727
WmaijDS, D(norm sigma)= 0.0191033837
WabejDS, D(norm sigma)= 0.0058661114
WnmjeDS, D(norm sigma)= 0.0001425503
WbmfeDS, D(norm sigma)= 0.0003214048
Fbe_FDD , D(norm sigma)= 0.6778923180
Fmj_DD, D(norm sigma)= 0.8725237918
WmnijDD, D(norm sigma)= 0.4084079351
WabefDD, D(norm sigma)= 0.2342553027
WmbejDD, D(norm sigma)= -0.9707055280
WmnefDD XAF, D(norm sigma)= 0.0011944289
WmnefDD XLI, D(norm sigma)= 0.0000116041
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
9 -0.000002244702293 -0.000018418022348 -0.000002424758299 0.052281697800149 -0.051059792482742
10 -0.000001574302271 -0.000022246646439 -0.000004479576749 0.014424848414928 -0.020127990187054
11 0.000000052355629 0.000001290816395 0.000000132214989 -0.018464146830587 0.078233463221985
12 -0.000002298586616 -0.000018881271481 -0.000002164723046 -0.052192523919670 -0.020421986415034
13 0.000000611569847 -0.000004914274991 -0.000003015903500 0.091222560622143 -0.194332622909958
14 0.000000340551800 0.000008955912901 0.000003988407556 -0.012808466244566 -0.026469129003229
15 -0.000000869591294 -0.000008104582824 -0.000001519497080 0.070500785479465 -0.050736361758830
16 0.000001945541619 0.000011623845940 0.000000225229541 0.088951995837299 0.030647142452176
17 -0.000000337260174 -0.000003449341773 -0.000000084229532 0.022193506103950 -0.015748511472348
18 0.000000976428070 0.000010863385996 0.000001824576104 -0.056473146961846 0.090182953119602
19 -0.000000167069957 -0.000001190879240 0.000000360369833 -0.098838494803960 0.046194363590305
20 -0.000000364420185 -0.000002110968651 -0.000000234470500 0.024715738160540 -0.020404715522182
21 0.000001301546017 0.000013163975404 0.000002407476808 -0.124558157645119 0.111858628793168
5 6 7 8 9
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436 0.001888962076583
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331 -0.001677854528698
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283 0.000593362020016
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688 0.051647669946928
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237 -0.053392004392471
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647 0.039662646261904
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847 0.431290751164422
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090 -0.047511093975014
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706 -0.036600783869737
9 0.039680727634105 0.430667279937752 -0.047737245704470 -0.036942576376830 1.362452366150994
10 0.003851047377681 0.042118392887435 0.406435992290160 0.087233460503652 -0.057709241633580
11 0.090124348415992 0.036063918075767 -0.065003464356106 -0.275587831543885 0.041085432630379
12 0.036157389769276 0.107137153315771 -0.026800105327812 -0.002933997891383 -0.403225037638730
13 0.012156285582458 -0.088386496198691 0.211972893065954 -0.003925042780434 -0.004993694367105
14 0.133364777575781 -0.019932670747453 -0.048597828195192 0.173082879508116 -0.022692166610956
15 0.027817218675404 0.051886582505640 -0.019761807769270 -0.033427456861865 0.150365467601687
16 -0.069234893704425 -0.128731197359153 0.157872829097515 0.004301327610379 -0.036472925292120
17 0.028014101595443 0.010914384005698 -0.030245351081828 0.112321959673248 0.021177063875355
18 -0.064257868117748 -0.017232136127305 -0.018094527695443 -0.045468456911815 0.019506952180383
19 0.033565845489734 0.042042540830258 0.012591054673732 0.071419293465280 -0.065418715229866
20 0.010150757765646 -0.006443520237903 -0.044681000625308 -0.029635077573585 -0.022109997860087
21 0.020906413140130 -0.012312679143453 0.011907102508818 0.063093498535201 -0.084336014216797
10 11 12 13 14
0 -0.001212836545459 -0.000051845869548 0.002046104063423 -0.001087050892992 0.001501246600207
1 0.000514345706262 -0.000322831446901 -0.000831693693504 0.000705541540927 0.000342723510107
2 -0.000189097765170 0.000285975246105 -0.000726718731624 0.000755382770853 0.000351697746023
3 0.015483980645917 -0.018579805439155 -0.053120413751776 0.089804748412516 -0.013132430050795
4 -0.018920209978389 0.078206216194666 -0.020375225996298 -0.197315796120017 -0.024776204846424
5 0.001919131438723 0.090232285110457 0.034897148622948 0.013528060061942 0.133503664756264
6 0.041420864176092 0.036181755842205 0.108186800396236 -0.088495275981369 -0.020145198755883
7 0.406650665896712 -0.066320092100871 -0.027011668739482 0.211470418513765 -0.047865806893095
8 0.087836354355142 -0.275548061313126 -0.001827513285510 -0.004177552559454 0.173240366815824
9 -0.056564974497403 0.040218037591380 -0.404090604751653 -0.004598709217497 -0.022897039924714
10 1.179714811154635 -0.092637463651509 0.081812543434720 -0.338856420349817 -0.012169954884138
11 -0.093377218403175 1.221656524736601 -0.025648512280458 0.066344278059437 0.348665834411456
12 0.081485964871096 -0.025722887094088 1.247610412656194 -0.058383807054544 -0.059098835957283
13 -0.338982625391009 0.066832219889123 -0.057654531848897 1.380584403730544 0.063484400222394
14 -0.012011747325520 0.349234687070203 -0.059600270505355 0.063778916297475 1.199501126594615
15 -0.047532865114357 0.032792030298901 0.402816651279669 -0.039234525695314 -0.022675008576151
16 0.223587311686545 -0.035189941698882 -0.009147210413713 0.380908422154440 -0.005326920233730
17 -0.065367246607139 -0.082272825294138 0.023566492305167 0.000726964029849 0.399012503583110
18 0.074356154644813 0.026600023663789 -0.148090233292504 -0.084436144447216 0.022118940825434
19 0.096099250911640 0.031765108641369 0.040933368097613 -0.150572811879082 0.050286072737620
20 -0.056372617101957 0.012960344829846 -0.047818705255007 -0.006426367452855 -0.006572496437883
21 0.038534044357452 0.003844020743733 -0.028698921073063 0.111453894728753 -0.025123829266623
15 16 17 18 19
0 0.000330367775254 0.001559074170145 0.000015226237614 -0.001277636165934 -0.001345902961134
1 -0.001159211001878 -0.000351036650937 -0.000003445778090 0.000419680092715 0.000785168512178
2 -0.000088696544867 0.000929140414524 0.002593458881446 -0.000596369713334 -0.001319007680777
3 0.071072860695910 0.087852768104899 0.022620693841131 -0.055868134483648 -0.100108068692942
4 -0.051383171850944 0.029889718540980 -0.015781374953733 0.091696632011041 0.045600197946561
5 0.027246915294145 -0.068507459933826 0.027802588773344 -0.064754673268682 0.035686528065985
6 0.051176331372080 -0.130146727154884 0.011472363781190 -0.018202554196738 0.043628688832587
7 -0.019392453062353 0.157709524905407 -0.030705197810287 -0.016985241717584 0.011531126381229
8 -0.033362768715766 0.002847996516244 0.112121260275491 -0.045968705260983 0.071514328910644
9 0.150256402586009 -0.037231323407753 0.021193850706760 0.019534761030760 -0.065714541067395
10 -0.049165780460964 0.224471994639462 -0.065641039363981 0.074262045373197 0.095455412055720
11 0.032716029261246 -0.035830438476893 -0.082590327006962 0.026727861390371 0.031433350124764
12 0.402224076647880 -0.010568825617872 0.022929232478559 -0.146483790486224 0.040751352575319
13 -0.039599054263742 0.378967597138089 0.001279375482882 -0.084894499773102 -0.150703028463626
14 -0.021812958640213 -0.006105337040754 0.399347933117504 0.021915285571219 0.050718839172961
15 1.311864237444931 -0.128589588299173 0.019331195323798 0.317972143581741 -0.116638389863830
16 -0.128896042399553 1.279177670466253 0.071593489783132 0.062035335691441 0.328718630630472
17 0.018788234435887 0.072802197454804 1.163299159876593 -0.044369910736079 -0.160447687815556
18 0.318172600374358 0.063392250326972 -0.044284993817829 1.286569252199022 -0.025398215444146
19 -0.117442595538700 0.329146402684237 -0.161650156093326 -0.026151345310695 1.250357156572763
20 -0.136541900474019 -0.017552879598402 0.007906188301864 0.314374680880523 -0.085398969000534
21 -0.083866736967354 0.224341113441993 -0.035638082221457 0.036031112339127 -0.303395422353414
20 21
0 -0.000262813173426 -0.002289644719016
1 -0.000824934250328 0.001234144826761
2 0.001546230439432 -0.001856106730603
3 0.025836345240764 -0.124549796493290
4 -0.020236618240525 0.111615496246069
5 0.010019137054273 0.021715250935591
6 -0.006589465969503 -0.011988478212303
7 -0.044710501956572 0.010815342979817
8 -0.027974423077904 0.064478190848855
9 -0.022089506012430 -0.084821181691030
10 -0.056051115746205 0.037963480172171
11 0.013637651190756 0.003551108920108
12 -0.047279791493023 -0.028592300720317
13 -0.005292538362802 0.110319153874362
14 -0.006085541088626 -0.024750857449741
15 -0.135388874500989 -0.083686709550139
16 -0.018227131046994 0.224549321460715
17 0.008117124188563 -0.035914620415817
18 0.313999763370612 0.035793014928070
19 -0.084918919100707 -0.303273648934553
20 1.232612110871042 0.038457614179175
21 0.039553167942890 1.346918198586461
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000000820623
Norm of residual vector 0 after precondition 0.0000000820623
1 0.1229317759 -2.19e-10 8.21e-08 Y
Norm of residual vector 1 before precondition 0.0000011636996
Norm of residual vector 1 after precondition 0.0000011636996
2 0.1929390712 -2.60e-09 1.16e-06 N
Norm of residual vector af preconditioning 0.0000007662066
Norm of residual vector 2 before precondition 0.0000004460772
Norm of residual vector 2 after precondition 0.0000004460772
3 0.2367681482 2.62e-09 4.46e-07 Y
Iter=20 L=23 resetting norm
SigmaSS, D(norm sigma)= 0.2824371370
FSD , D(norm sigma)= 0.0007830270
WamefSD, D(norm sigma)= 0.0101378594
WmnieSD, D(norm sigma)= 0.0000843190
WmaijDS, D(norm sigma)= 0.0132853400
WabejDS, D(norm sigma)= 0.0017000210
WnmjeDS, D(norm sigma)= 0.0000227618
WbmfeDS, D(norm sigma)= -0.0001754621
Fbe_FDD , D(norm sigma)= 0.6556119224
Fmj_DD, D(norm sigma)= 0.8805926253
WmnijDD, D(norm sigma)= 0.4300751047
WabefDD, D(norm sigma)= 0.2124996140
WmbejDD, D(norm sigma)= -0.9978575007
WmnefDD XAF, D(norm sigma)= 0.0009345962
WmnefDD XLI, D(norm sigma)= 0.0000754502
resetting norm
The G Matrix
0 1 2 3 4
0 0.122931752343856 -0.003032770187146 0.000114117625141 0.003285867050080 -0.003087128386559
1 -0.000000000000000 0.192938995996182 0.001256762291884 0.000158699567421 0.002037818400415
2 0.000000000000000 -0.000000000000000 0.236768135424322 0.000925385156245 -0.000556146625816
3 0.000000000001035 -0.000000000000025 0.000000000000001 0.939895213765001 -0.175617736261861
4 -0.000000000003935 0.000000000000046 -0.000000000000004 -0.177954326669816 0.791606271879027
5 0.000000000006275 -0.000000000000063 -0.000000000004503 0.034732218111314 -0.101677494861234
6 -0.000023445845292 -0.000224163515263 -0.000036263939096 -0.405392517697622 0.111194378813991
7 0.000002306985674 -0.000027781603634 -0.000014693464249 -0.047658662054353 -0.322580621068514
8 0.000001527598591 0.000012380738793 0.000007989620915 -0.012514350259232 -0.003202904403994
9 -0.000002244702293 -0.000018418022348 -0.000002424758299 0.052281697800149 -0.051059792482742
10 -0.000001574302271 -0.000022246646439 -0.000004479576749 0.014424848414928 -0.020127990187054
11 0.000000052355629 0.000001290816395 0.000000132214989 -0.018464146830587 0.078233463221985
12 -0.000002298586616 -0.000018881271481 -0.000002164723046 -0.052192523919670 -0.020421986415034
13 0.000000611569847 -0.000004914274991 -0.000003015903500 0.091222560622143 -0.194332622909958
14 0.000000340551800 0.000008955912901 0.000003988407556 -0.012808466244566 -0.026469129003229
15 -0.000000869591294 -0.000008104582824 -0.000001519497080 0.070500785479465 -0.050736361758830
16 0.000001945541619 0.000011623845940 0.000000225229541 0.088951995837299 0.030647142452176
17 -0.000000337260174 -0.000003449341773 -0.000000084229532 0.022193506103950 -0.015748511472348
18 0.000000976428070 0.000010863385996 0.000001824576104 -0.056473146961846 0.090182953119602
19 -0.000000167069957 -0.000001190879240 0.000000360369833 -0.098838494803960 0.046194363590305
20 -0.000000364420185 -0.000002110968651 -0.000000234470500 0.024715738160540 -0.020404715522182
21 0.000001301546017 0.000013163975404 0.000002407476808 -0.124558157645119 0.111858628793168
22 0.000000620350086 0.000008135999399 0.000002008411809 0.022126903092447 0.034583742214257
5 6 7 8 9
0 0.001359391653558 0.000052259812621 -0.001238793589052 -0.000010841329436 0.001888962076583
1 0.000293738910746 -0.000826349751646 0.000764335157795 0.000306309688331 -0.001677854528698
2 -0.001956914932723 -0.000385498833127 0.000816707740890 0.001930850884283 0.000593362020016
3 0.034937129155604 -0.407344649552214 -0.046335840172857 -0.012317297216688 0.051647669946928
4 -0.101669749224979 0.110367245597906 -0.322787544271876 -0.002984306133237 -0.053392004392471
5 0.835306890567174 0.003024694164245 0.087071623677125 0.313593918089647 0.039662646261904
6 0.003787394324927 1.406381980453221 -0.094111025841978 -0.071753364608847 0.431290751164422
7 0.086684205695860 -0.094054219887306 1.200768256941888 0.076974332240090 -0.047511093975014
8 0.313109351262664 -0.072152963017411 0.076849053020993 1.168411820564706 -0.036600783869737
9 0.039680727634105 0.430667279937752 -0.047737245704470 -0.036942576376830 1.362452366150994
10 0.003851047377681 0.042118392887435 0.406435992290160 0.087233460503652 -0.057709241633580
11 0.090124348415992 0.036063918075767 -0.065003464356106 -0.275587831543885 0.041085432630379
12 0.036157389769276 0.107137153315771 -0.026800105327812 -0.002933997891383 -0.403225037638730
13 0.012156285582458 -0.088386496198691 0.211972893065954 -0.003925042780434 -0.004993694367105
14 0.133364777575781 -0.019932670747453 -0.048597828195192 0.173082879508116 -0.022692166610956
15 0.027817218675404 0.051886582505640 -0.019761807769270 -0.033427456861865 0.150365467601687
16 -0.069234893704425 -0.128731197359153 0.157872829097515 0.004301327610379 -0.036472925292120
17 0.028014101595443 0.010914384005698 -0.030245351081828 0.112321959673248 0.021177063875355
18 -0.064257868117748 -0.017232136127305 -0.018094527695443 -0.045468456911815 0.019506952180383
19 0.033565845489734 0.042042540830258 0.012591054673732 0.071419293465280 -0.065418715229866
20 0.010150757765646 -0.006443520237903 -0.044681000625308 -0.029635077573585 -0.022109997860087
21 0.020906413140130 -0.012312679143453 0.011907102508818 0.063093498535201 -0.084336014216797
22 -0.001628803771135 -0.036441146593732 -0.033864169205373 0.027421147962101 0.001274703492727
10 11 12 13 14
0 -0.001212836545459 -0.000051845869548 0.002046104063423 -0.001087050892992 0.001501246600207
1 0.000514345706262 -0.000322831446901 -0.000831693693504 0.000705541540927 0.000342723510107
2 -0.000189097765170 0.000285975246105 -0.000726718731624 0.000755382770853 0.000351697746023
3 0.015483980645917 -0.018579805439155 -0.053120413751776 0.089804748412516 -0.013132430050795
4 -0.018920209978389 0.078206216194666 -0.020375225996298 -0.197315796120017 -0.024776204846424
5 0.001919131438723 0.090232285110457 0.034897148622948 0.013528060061942 0.133503664756264
6 0.041420864176092 0.036181755842205 0.108186800396236 -0.088495275981369 -0.020145198755883
7 0.406650665896712 -0.066320092100871 -0.027011668739482 0.211470418513765 -0.047865806893095
8 0.087836354355142 -0.275548061313126 -0.001827513285510 -0.004177552559454 0.173240366815824
9 -0.056564974497403 0.040218037591380 -0.404090604751653 -0.004598709217497 -0.022897039924714
10 1.179714811154635 -0.092637463651509 0.081812543434720 -0.338856420349817 -0.012169954884138
11 -0.093377218403175 1.221656524736601 -0.025648512280458 0.066344278059437 0.348665834411456
12 0.081485964871096 -0.025722887094088 1.247610412656194 -0.058383807054544 -0.059098835957283
13 -0.338982625391009 0.066832219889123 -0.057654531848897 1.380584403730544 0.063484400222394
14 -0.012011747325520 0.349234687070203 -0.059600270505355 0.063778916297475 1.199501126594615
15 -0.047532865114357 0.032792030298901 0.402816651279669 -0.039234525695314 -0.022675008576151
16 0.223587311686545 -0.035189941698882 -0.009147210413713 0.380908422154440 -0.005326920233730
17 -0.065367246607139 -0.082272825294138 0.023566492305167 0.000726964029849 0.399012503583110
18 0.074356154644813 0.026600023663789 -0.148090233292504 -0.084436144447216 0.022118940825434
19 0.096099250911640 0.031765108641369 0.040933368097613 -0.150572811879082 0.050286072737620
20 -0.056372617101957 0.012960344829846 -0.047818705255007 -0.006426367452855 -0.006572496437883
21 0.038534044357452 0.003844020743733 -0.028698921073063 0.111453894728753 -0.025123829266623
22 0.043041648875817 -0.011606720413812 -0.012623455278039 -0.053234224507007 -0.026587288377440
15 16 17 18 19
0 0.000330367775254 0.001559074170145 0.000015226237614 -0.001277636165934 -0.001345902961134
1 -0.001159211001878 -0.000351036650937 -0.000003445778090 0.000419680092715 0.000785168512178
2 -0.000088696544867 0.000929140414524 0.002593458881446 -0.000596369713334 -0.001319007680777
3 0.071072860695910 0.087852768104899 0.022620693841131 -0.055868134483648 -0.100108068692942
4 -0.051383171850944 0.029889718540980 -0.015781374953733 0.091696632011041 0.045600197946561
5 0.027246915294145 -0.068507459933826 0.027802588773344 -0.064754673268682 0.035686528065985
6 0.051176331372080 -0.130146727154884 0.011472363781190 -0.018202554196738 0.043628688832587
7 -0.019392453062353 0.157709524905407 -0.030705197810287 -0.016985241717584 0.011531126381229
8 -0.033362768715766 0.002847996516244 0.112121260275491 -0.045968705260983 0.071514328910644
9 0.150256402586009 -0.037231323407753 0.021193850706760 0.019534761030760 -0.065714541067395
10 -0.049165780460964 0.224471994639462 -0.065641039363981 0.074262045373197 0.095455412055720
11 0.032716029261246 -0.035830438476893 -0.082590327006962 0.026727861390371 0.031433350124764
12 0.402224076647880 -0.010568825617872 0.022929232478559 -0.146483790486224 0.040751352575319
13 -0.039599054263742 0.378967597138089 0.001279375482882 -0.084894499773102 -0.150703028463626
14 -0.021812958640213 -0.006105337040754 0.399347933117504 0.021915285571219 0.050718839172961
15 1.311864237444931 -0.128589588299173 0.019331195323798 0.317972143581741 -0.116638389863830
16 -0.128896042399553 1.279177670466253 0.071593489783132 0.062035335691441 0.328718630630472
17 0.018788234435887 0.072802197454804 1.163299159876593 -0.044369910736079 -0.160447687815556
18 0.318172600374358 0.063392250326972 -0.044284993817829 1.286569252199022 -0.025398215444146
19 -0.117442595538700 0.329146402684237 -0.161650156093326 -0.026151345310695 1.250357156572763
20 -0.136541900474019 -0.017552879598402 0.007906188301864 0.314374680880523 -0.085398969000534
21 -0.083866736967354 0.224341113441993 -0.035638082221457 0.036031112339127 -0.303395422353414
22 0.082265451182412 0.019986097112709 -0.034733180529453 0.154079211468689 -0.021949141757633
20 21 22
0 -0.000262813173426 -0.002289644719016 0.000279181415011
1 -0.000824934250328 0.001234144826761 -0.001854975761910
2 0.001546230439432 -0.001856106730603 -0.000539416210810
3 0.025836345240764 -0.124549796493290 0.021371137556076
4 -0.020236618240525 0.111615496246069 0.034621558422443
5 0.010019137054273 0.021715250935591 -0.001651205898667
6 -0.006589465969503 -0.011988478212303 -0.035979556981168
7 -0.044710501956572 0.010815342979817 -0.033148062308542
8 -0.027974423077904 0.064478190848855 0.027738512381843
9 -0.022089506012430 -0.084821181691030 0.000365717285765
10 -0.056051115746205 0.037963480172171 0.042773183820326
11 0.013637651190756 0.003551108920108 -0.012186414197387
12 -0.047279791493023 -0.028592300720317 -0.012307204081077
13 -0.005292538362802 0.110319153874362 -0.053315797937217
14 -0.006085541088626 -0.024750857449741 -0.026267745069653
15 -0.135388874500989 -0.083686709550139 0.081678269204637
16 -0.018227131046994 0.224549321460715 0.020751968419879
17 0.008117124188563 -0.035914620415817 -0.035011568763469
18 0.313999763370612 0.035793014928070 0.153505267551260
19 -0.084918919100707 -0.303273648934553 -0.021689934006044
20 1.232612110871042 0.038457614179175 -0.365015423995321
21 0.039553167942890 1.346918198586461 -0.038145839589058
22 -0.365411698359828 -0.038438809231657 1.214269010978471
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000000667357
Norm of residual vector 0 after precondition 0.0000000667357
1 0.1229317759 -1.15e-11 6.67e-08 Y
Norm of residual vector 1 before precondition 0.0000005113273
Norm of residual vector 1 after precondition 0.0000005113273
2 0.1929390684 -2.79e-09 5.11e-07 Y
Norm of residual vector 2 before precondition 0.0000002568524
Norm of residual vector 2 after precondition 0.0000002568524
3 0.2367681483 1.21e-10 2.57e-07 Y
Completed EOM_CCSD
Collapsing to only 3 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 -1.0000000 -0.0432782 0.0002385 -0.0085528 0.0026323 -0.0061803 0.0018999 0.0015229 0.0027820 -0.0011016
2 -0.0000001 0.9990630 0.0286636 0.0005952 -0.0065445 0.0046159 -0.0011103 0.0031334 -0.0011554 0.0021524
3 0.0000000 -0.0000026 0.9995891 -0.0007760 0.0055864 -0.0030641 -0.0073432 -0.0055983 -0.0024083 0.0025379
4 -0.0000126 0.0001732 0.0000455 -0.1740618 -0.2220349 0.2380286 -0.4385440 0.2657419 0.1840318 0.1131968
5 0.0000018 0.0000246 0.0000195 -0.1742614 -0.3815220 0.4817346 0.0586310 -0.1540456 -0.4493857 0.3730294
6 0.0000004 -0.0000117 0.0000020 -0.0346393 -0.0498939 0.1593353 0.4232903 0.4903851 -0.3292435 -0.2843552
7 -0.0000256 0.0002921 0.0000653 -0.1488675 0.1372876 0.1435189 -0.3026189 0.2954195 0.1405326 0.0967201
8 0.0000005 0.0000785 0.0000377 -0.3573274 -0.2046746 0.1924339 -0.1967400 -0.1900261 -0.1639947 -0.1815490
9 -0.0000002 0.0000071 -0.0000080 0.0117335 0.1226793 -0.2287920 -0.3576895 -0.2393301 -0.0849454 0.2994991
10 0.0000090 -0.0001171 -0.0000288 0.0370681 -0.3183885 -0.1990740 0.1909944 -0.3206222 -0.0112725 -0.0818693
11 -0.0000003 -0.0000306 -0.0000168 0.4744849 0.0190038 0.0614608 0.1689650 0.0670081 0.0395520 0.3749271
12 0.0000003 -0.0000015 -0.0000045 0.1260327 0.1102382 -0.2189709 -0.3280888 -0.1032670 -0.3170827 0.0278009
13 0.0000036 -0.0000532 -0.0000141 -0.0786126 -0.4199380 -0.2956818 0.0870723 -0.1788360 0.0464633 -0.0399969
14 -0.0000002 -0.0000106 -0.0000065 0.3853465 -0.1781714 0.1407154 0.0740580 0.0347604 0.0231332 0.3001291
15 0.0000000 0.0000001 0.0000024 -0.2631688 -0.0531804 0.1350571 0.2688018 -0.0920436 0.5104953 0.1565800
16 -0.0000014 0.0000228 0.0000068 0.0722498 0.3552737 0.3269714 -0.0034284 -0.0979259 -0.0234758 0.0069769
17 0.0000000 0.0000057 0.0000037 -0.3658280 0.3374257 -0.1703321 0.1218465 0.0101310 -0.1629937 -0.0002321
18 0.0000000 -0.0000009 -0.0000015 0.2780589 -0.0685797 0.0027506 -0.1994938 0.0748199 -0.3326742 -0.2865337
19 0.0000005 -0.0000095 -0.0000033 -0.0331432 -0.2848877 -0.2962878 -0.0605518 0.3133834 0.0251660 0.0459972
20 -0.0000001 0.0000004 -0.0000008 0.2873805 -0.1907323 0.1949142 -0.1713646 -0.0225054 0.1794674 -0.3321878
21 -0.0000002 0.0000037 0.0000014 0.0657556 0.1483737 0.2543724 0.0349384 -0.3755494 0.0096845 -0.1541115
22 -0.0000000 0.0000001 -0.0000003 0.1240109 -0.1177815 0.0873137 -0.1408265 -0.0008050 0.2509339 -0.3172915
23 -0.0000000 0.0000013 0.0000005 0.0447230 0.0613978 0.1580515 0.0070268 -0.2642148 0.0518002 -0.2277532
11 12 13 14 15 16 17 18 19 20
1 -0.0041293 0.0024468 -0.0010632 0.0004799 -0.0011433 0.0008680 0.0004526 0.0009919 -0.0008199 -0.0015322
2 0.0028561 0.0000214 0.0004883 -0.0002600 0.0004225 -0.0002241 -0.0002691 -0.0005244 0.0011128 0.0002173
3 -0.0007603 -0.0008473 -0.0021041 0.0008539 -0.0009627 0.0013028 0.0000264 -0.0004474 -0.0002649 -0.0008188
4 -0.3472077 0.4091646 -0.1582520 0.0078138 -0.0398579 0.2765131 0.1877652 0.1583501 -0.0913932 0.0061842
5 0.0873907 0.0692564 -0.0229531 0.1282807 0.2855711 -0.1782073 0.0271201 -0.0983747 0.2099129 0.0859765
6 -0.2286948 0.1762282 0.4298862 -0.0397320 -0.0537234 0.1035648 -0.0912046 -0.1239462 -0.0486358 -0.2496812
7 -0.2539390 -0.1906316 -0.0157057 0.0720647 -0.1543594 -0.3094881 -0.2760443 -0.0968516 -0.1436312 -0.1160590
8 0.2037837 -0.2763325 0.0471348 -0.3814355 -0.2821813 0.1104217 -0.0739863 -0.0865588 -0.3251842 -0.0309662
9 -0.0211634 0.0838342 0.4540837 0.3103309 0.1240689 0.2833046 -0.2612222 -0.2453239 -0.0051584 -0.3110308
10 -0.0246899 0.3528345 -0.0661347 0.0653033 -0.0418357 0.2104246 0.0334238 0.0973771 -0.3995352 -0.1002401
11 -0.1730100 0.1394051 -0.2274761 -0.3382250 -0.0081776 0.1041608 0.0107021 -0.2904395 -0.1024416 0.0070385
12 -0.1123409 0.1681736 0.1895232 -0.5131993 -0.0199419 -0.3684474 0.3691252 -0.0673837 0.0520724 -0.1443349
13 -0.2953429 0.0882109 -0.0555078 0.0860287 -0.2699881 -0.3800047 -0.2026883 -0.0698010 -0.0292284 -0.0588590
14 -0.0622497 -0.2565938 0.1660337 0.1820822 -0.1650732 -0.2876283 -0.0370919 0.2036532 -0.3260242 -0.0004372
15 0.0754209 -0.0533561 -0.0388734 -0.1410321 0.0780987 -0.0726372 0.1689812 -0.3658510 0.0692240 -0.5202589
16 0.3070425 0.2476329 0.0383939 0.1229668 -0.1484303 -0.0715996 0.0878943 -0.1262865 -0.5175473 0.0203101
17 -0.1266529 0.2192128 -0.2421735 0.3136864 0.0781783 -0.3404191 0.2157888 -0.1074169 -0.1611954 0.0499715
18 0.0403873 -0.1575009 -0.5725497 0.1759004 0.0623487 0.0888189 -0.1196121 -0.2814975 -0.0173629 -0.3774878
19 0.0875726 -0.2677454 0.1297875 0.1523315 0.1039153 0.0999671 0.3963055 -0.4771507 -0.2262491 0.3491925
20 0.1900160 0.0930640 0.1825291 0.3030068 -0.1307497 -0.2057825 0.4123527 0.0485762 0.2089197 -0.2133953
21 -0.4125266 -0.0431886 0.0526763 0.1165137 -0.3901842 0.1605906 0.0560790 -0.3906356 0.2439145 0.3265211
22 0.1239294 0.3264125 0.0969092 -0.1381582 0.3933085 -0.2499728 -0.4098656 -0.2895671 -0.0534847 0.2986811
23 -0.4814662 -0.3246200 0.0806245 -0.0170454 0.5655164 0.0031327 0.1745161 0.1450866 -0.2875958 -0.0727122
21 22 23
1 -0.0010415 -0.0002374 -0.0001231
2 0.0002523 -0.0000622 0.0008962
3 -0.0001797 -0.0009991 0.0005771
4 -0.2010940 -0.0673722 0.1750177
5 0.0471852 0.0276231 -0.1624485
6 -0.0237790 -0.0109602 0.0481128
7 0.3896905 -0.0092933 -0.4675162
8 0.2070389 0.1463204 0.3411913
9 0.0313484 0.0966731 0.1622873
10 0.3822746 -0.2922371 -0.3372898
11 0.2988189 0.4075827 0.1492181
12 -0.0866248 -0.2385190 -0.1150872
13 -0.3748574 0.3969762 -0.0210804
14 -0.0675067 -0.4227826 0.3637164
15 -0.1218469 -0.2319985 0.0318407
16 -0.3949916 0.1869344 -0.2445786
17 0.2724171 -0.0096716 0.4288569
18 -0.1516725 -0.1690360 0.0299627
19 -0.0429774 -0.0008774 -0.1264496
20 0.3122967 0.2818389 0.0741338
21 0.0090961 -0.2344733 -0.0118610
22 0.0428163 -0.1715338 0.1685392
23 -0.0606879 0.1941968 -0.0406648
alpha_old
1 2 3 4 5 6 7 8 9 10
1 -1.0000000 -0.0432782 -0.0002385 0.0082829 -0.0033426 0.0062079 0.0017222 0.0036014 -0.0020423 -0.0007135
2 -0.0000001 0.9990630 -0.0286636 -0.0010213 0.0067349 -0.0053876 -0.0008989 0.0003906 0.0007804 -0.0008486
3 0.0000000 -0.0000025 -0.9995891 0.0009562 -0.0058106 0.0028048 -0.0074591 -0.0056842 0.0015645 -0.0019472
4 -0.0000126 0.0001732 -0.0000455 0.1731852 0.2540830 -0.2401512 -0.4307597 0.2787121 -0.1506008 -0.2247524
5 0.0000018 0.0000246 -0.0000195 0.1845370 0.4559208 -0.4051922 0.0689801 -0.3578440 0.3694135 -0.2963969
6 0.0000004 -0.0000116 -0.0000020 0.0348190 0.0668797 -0.1889039 0.4318928 0.4905664 0.4199670 0.0997529
7 -0.0000256 0.0002921 -0.0000653 0.1569309 -0.1146810 -0.2006524 -0.2949478 0.3044472 -0.1022507 -0.2133334
8 0.0000005 0.0000784 -0.0000377 0.3635891 0.2473113 -0.1108836 -0.1963352 -0.1878688 0.1496349 0.2473579
9 -0.0000002 0.0000071 0.0000080 -0.0182538 -0.1556068 0.2109895 -0.3646804 -0.2763629 0.0299418 -0.2603707
10 0.0000090 -0.0001171 0.0000288 -0.0523634 0.2903926 0.3042230 0.1789632 -0.2532970 -0.0121507 0.1240330
11 -0.0000003 -0.0000306 0.0000168 -0.4725892 -0.0261480 -0.1096797 0.1740202 -0.0263948 -0.0708059 -0.3885470
12 0.0000003 -0.0000015 0.0000045 -0.1324731 -0.1457551 0.1900239 -0.3338058 -0.1112602 0.3072499 -0.0676403
13 0.0000036 -0.0000531 0.0000140 0.0531764 0.3767188 0.4098522 0.0722059 -0.0476944 -0.0349081 -0.0424831
14 -0.0000001 -0.0000107 0.0000066 -0.3846244 0.1852849 -0.1422674 0.0788438 -0.0365291 -0.0496050 -0.3060372
15 0.0000000 0.0000000 -0.0000024 0.2704364 0.0847265 -0.0827763 0.2699093 -0.0679177 -0.5361631 -0.0738930
16 -0.0000013 0.0000227 -0.0000067 -0.0423448 -0.3009348 -0.3877890 0.0085486 -0.2272517 -0.0247464 0.1566606
17 0.0000000 0.0000058 -0.0000037 0.3678579 -0.3491959 0.1388222 0.1183283 0.0146211 0.1698277 -0.0486223
18 0.0000000 -0.0000010 0.0000015 -0.2800920 0.0592509 -0.0202119 -0.1984593 0.0824467 0.3657424 0.2436226
19 0.0000005 -0.0000091 0.0000032 -0.0036383 0.2221858 0.2756127 -0.0660222 0.3406102 0.0186787 -0.1159302
20 -0.0000001 0.0000003 0.0000009 -0.2808845 0.2131550 -0.1714803 -0.1672739 0.0235445 -0.1605686 0.4020941
21 -0.0000001 0.0000031 -0.0000011 -0.0282308 -0.0863785 -0.1719788 0.0352532 -0.2879499 -0.0238855 0.1052826
22 -0.0000000 0.0000000 0.0000003 -0.1212889 0.1285750 -0.0674331 -0.1396504 0.0749061 -0.2238180 0.3645204
11 12 13 14 15 16 17 18 19 20
1 0.0042210 0.0006854 0.0004287 -0.0004621 0.0013633 0.0007901 0.0013376 0.0004915 0.0014641 0.0009574
2 -0.0018268 -0.0007508 0.0005171 0.0002351 -0.0006504 -0.0001829 -0.0008167 -0.0007138 -0.0000940 -0.0001698
3 0.0003826 0.0025002 -0.0006247 -0.0007935 0.0007162 0.0012790 -0.0001299 0.0005776 0.0008128 0.0001407
4 0.4611951 0.0363463 0.2407730 -0.0151273 0.3114102 0.2585685 0.1250707 -0.0131345 -0.0193314 0.1883631
5 -0.0845919 -0.0517415 0.2118637 -0.1418943 -0.1693301 -0.1710172 -0.2255367 -0.1905944 -0.0729237 -0.0395361
6 0.2315821 -0.4184489 -0.1574079 0.0449558 -0.0336011 0.1087536 -0.0466649 0.1325565 0.2502999 0.0190952
7 0.0460088 0.1301430 -0.2721904 -0.0575308 -0.2947687 -0.2916679 0.0779786 0.2357640 0.1093545 -0.3864840
8 -0.2403489 0.0609781 -0.2435999 0.3954792 0.0965712 0.1074467 0.1181859 0.3776916 0.0119863 -0.2080298
9 -0.0070152 -0.4553486 -0.0936987 -0.3117153 -0.1937407 0.3038416 -0.1549984 0.1503055 0.3169105 -0.0320571
10 0.2767212 -0.0505747 0.2206772 -0.0727716 0.1862299 0.2015763 0.2113602 0.2873861 0.0482209 -0.4149628
11 0.1635089 0.1654412 0.1724147 0.3339229 0.0347294 0.1035554 -0.2046990 0.2318129 -0.0049786 -0.2812219
12 0.1533478 -0.2246060 0.0304099 0.5113401 0.1828542 -0.3912878 -0.1709179 -0.0646650 0.1400753 0.0721399
13 0.3125246 0.1009601 -0.1782992 -0.0716793 -0.2074409 -0.3697710 0.1022566 0.1751044 0.0886111 0.4013401
14 -0.1607856 -0.0533032 -0.2717096 -0.1710308 -0.0181007 -0.2904771 0.3185108 0.2000856 -0.0390406 0.0335208
15 -0.0858404 0.0376117 0.0365219 0.1383815 0.0441946 -0.0790766 -0.3900467 0.0877139 0.5242407 0.1035588
16 -0.0232324 -0.1528372 0.2111669 -0.1300440 0.1874783 -0.0856918 0.1100229 0.5448466 -0.0479337 0.3839119
17 0.2137541 0.1474828 0.2393222 -0.3233011 0.0583177 -0.3527823 -0.1132937 0.1342505 -0.0743113 -0.2835865
18 -0.0535529 0.5806861 0.1173745 -0.1774754 -0.1223342 0.0997115 -0.2067627 0.1665266 0.3806080 0.1390804
19 -0.3527074 -0.0905357 -0.0238948 -0.1574269 0.3077976 0.0763172 -0.4848343 0.3068555 -0.3683532 0.0376370
20 0.0063873 -0.1896777 -0.0641532 -0.2996107 0.3162825 -0.2349582 -0.0964529 -0.2181625 0.2282656 -0.2974160
21 0.4615889 0.1403606 -0.5890724 -0.0815899 0.1051226 0.1561229 -0.3850881 -0.0069181 -0.2834791 0.0225208
22 0.1491123 -0.2277930 0.2766211 0.1216064 -0.6045608 -0.2101496 -0.2169241 0.1476055 -0.3035024 -0.0444704
21 22
1 -0.0003745 -0.0001160
2 0.0001218 0.0008643
3 -0.0009655 0.0005459
4 -0.0963797 0.1760520
5 0.0363874 -0.1616728
6 -0.0148098 0.0478939
7 0.0272294 -0.4705411
8 0.1437212 0.3433942
9 0.0904604 0.1647366
10 -0.3045629 -0.3409358
11 0.4184627 0.1568094
12 -0.2472950 -0.1190230
13 0.4077623 -0.0152387
14 -0.4562110 0.3570667
15 -0.2458469 0.0279811
16 0.1438409 -0.2361690
17 -0.0270191 0.4302119
18 -0.1783755 0.0267305
19 -0.0219197 -0.1226569
20 0.3022229 0.0778681
21 -0.1486073 -0.0283990
22 -0.1690595 0.1646632
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -1.0000000 -0.0432782 0.0002385 -0.0085528 0.0026323 -0.0061803 0.0018999 0.0015229 0.0027820 -0.0011016
2 -0.0000001 0.9990630 0.0286636 0.0005952 -0.0065445 0.0046159 -0.0011103 0.0031334 -0.0011554 0.0021524
3 0.0000000 -0.0000026 0.9995891 -0.0007760 0.0055864 -0.0030641 -0.0073432 -0.0055983 -0.0024083 0.0025379
4 -0.0000126 0.0001732 0.0000455 -0.1740618 -0.2220349 0.2380286 -0.4385440 0.2657419 0.1840318 0.1131968
5 0.0000018 0.0000246 0.0000195 -0.1742614 -0.3815220 0.4817346 0.0586310 -0.1540456 -0.4493857 0.3730294
6 0.0000004 -0.0000117 0.0000020 -0.0346393 -0.0498939 0.1593353 0.4232903 0.4903851 -0.3292435 -0.2843552
7 -0.0000256 0.0002921 0.0000653 -0.1488675 0.1372876 0.1435189 -0.3026189 0.2954195 0.1405326 0.0967201
8 0.0000005 0.0000785 0.0000377 -0.3573274 -0.2046746 0.1924339 -0.1967400 -0.1900261 -0.1639947 -0.1815490
9 -0.0000002 0.0000071 -0.0000080 0.0117335 0.1226793 -0.2287920 -0.3576895 -0.2393301 -0.0849454 0.2994991
10 0.0000090 -0.0001171 -0.0000288 0.0370681 -0.3183885 -0.1990740 0.1909944 -0.3206222 -0.0112725 -0.0818693
11 -0.0000003 -0.0000306 -0.0000168 0.4744849 0.0190038 0.0614608 0.1689650 0.0670081 0.0395520 0.3749271
12 0.0000003 -0.0000015 -0.0000045 0.1260327 0.1102382 -0.2189709 -0.3280888 -0.1032670 -0.3170827 0.0278009
13 0.0000036 -0.0000532 -0.0000141 -0.0786126 -0.4199380 -0.2956818 0.0870723 -0.1788360 0.0464633 -0.0399969
14 -0.0000002 -0.0000106 -0.0000065 0.3853465 -0.1781714 0.1407154 0.0740580 0.0347604 0.0231332 0.3001291
15 0.0000000 0.0000001 0.0000024 -0.2631688 -0.0531804 0.1350571 0.2688018 -0.0920436 0.5104953 0.1565800
16 -0.0000014 0.0000228 0.0000068 0.0722498 0.3552737 0.3269714 -0.0034284 -0.0979259 -0.0234758 0.0069769
17 0.0000000 0.0000057 0.0000037 -0.3658280 0.3374257 -0.1703321 0.1218465 0.0101310 -0.1629937 -0.0002321
18 0.0000000 -0.0000009 -0.0000015 0.2780589 -0.0685797 0.0027506 -0.1994938 0.0748199 -0.3326742 -0.2865337
19 0.0000005 -0.0000095 -0.0000033 -0.0331432 -0.2848877 -0.2962878 -0.0605518 0.3133834 0.0251660 0.0459972
20 -0.0000001 0.0000004 -0.0000008 0.2873805 -0.1907323 0.1949142 -0.1713646 -0.0225054 0.1794674 -0.3321878
21 -0.0000002 0.0000037 0.0000014 0.0657556 0.1483737 0.2543724 0.0349384 -0.3755494 0.0096845 -0.1541115
22 -0.0000000 0.0000001 -0.0000003 0.1240109 -0.1177815 0.0873137 -0.1408265 -0.0008050 0.2509339 -0.3172915
23 -0.0000000 0.0000013 0.0000005 0.0447230 0.0613978 0.1580515 0.0070268 -0.2642148 0.0518002 -0.2277532
11 12 13 14 15 16 17 18 19 20
1 -0.0041293 0.0024468 -0.0010632 0.0004799 -0.0011433 0.0008680 0.0004526 0.0009919 -0.0008199 -0.0015322
2 0.0028561 0.0000214 0.0004883 -0.0002600 0.0004225 -0.0002241 -0.0002691 -0.0005244 0.0011128 0.0002173
3 -0.0007603 -0.0008473 -0.0021041 0.0008539 -0.0009627 0.0013028 0.0000264 -0.0004474 -0.0002649 -0.0008188
4 -0.3472077 0.4091646 -0.1582520 0.0078138 -0.0398579 0.2765131 0.1877652 0.1583501 -0.0913932 0.0061842
5 0.0873907 0.0692564 -0.0229531 0.1282807 0.2855711 -0.1782073 0.0271201 -0.0983747 0.2099129 0.0859765
6 -0.2286948 0.1762282 0.4298862 -0.0397320 -0.0537234 0.1035648 -0.0912046 -0.1239462 -0.0486358 -0.2496812
7 -0.2539390 -0.1906316 -0.0157057 0.0720647 -0.1543594 -0.3094881 -0.2760443 -0.0968516 -0.1436312 -0.1160590
8 0.2037837 -0.2763325 0.0471348 -0.3814355 -0.2821813 0.1104217 -0.0739863 -0.0865588 -0.3251842 -0.0309662
9 -0.0211634 0.0838342 0.4540837 0.3103309 0.1240689 0.2833046 -0.2612222 -0.2453239 -0.0051584 -0.3110308
10 -0.0246899 0.3528345 -0.0661347 0.0653033 -0.0418357 0.2104246 0.0334238 0.0973771 -0.3995352 -0.1002401
11 -0.1730100 0.1394051 -0.2274761 -0.3382250 -0.0081776 0.1041608 0.0107021 -0.2904395 -0.1024416 0.0070385
12 -0.1123409 0.1681736 0.1895232 -0.5131993 -0.0199419 -0.3684474 0.3691252 -0.0673837 0.0520724 -0.1443349
13 -0.2953429 0.0882109 -0.0555078 0.0860287 -0.2699881 -0.3800047 -0.2026883 -0.0698010 -0.0292284 -0.0588590
14 -0.0622497 -0.2565938 0.1660337 0.1820822 -0.1650732 -0.2876283 -0.0370919 0.2036532 -0.3260242 -0.0004372
15 0.0754209 -0.0533561 -0.0388734 -0.1410321 0.0780987 -0.0726372 0.1689812 -0.3658510 0.0692240 -0.5202589
16 0.3070425 0.2476329 0.0383939 0.1229668 -0.1484303 -0.0715996 0.0878943 -0.1262865 -0.5175473 0.0203101
17 -0.1266529 0.2192128 -0.2421735 0.3136864 0.0781783 -0.3404191 0.2157888 -0.1074169 -0.1611954 0.0499715
18 0.0403873 -0.1575009 -0.5725497 0.1759004 0.0623487 0.0888189 -0.1196121 -0.2814975 -0.0173629 -0.3774878
19 0.0875726 -0.2677454 0.1297875 0.1523315 0.1039153 0.0999671 0.3963055 -0.4771507 -0.2262491 0.3491925
20 0.1900160 0.0930640 0.1825291 0.3030068 -0.1307497 -0.2057825 0.4123527 0.0485762 0.2089197 -0.2133953
21 -0.4125266 -0.0431886 0.0526763 0.1165137 -0.3901842 0.1605906 0.0560790 -0.3906356 0.2439145 0.3265211
22 0.1239294 0.3264125 0.0969092 -0.1381582 0.3933085 -0.2499728 -0.4098656 -0.2895671 -0.0534847 0.2986811
23 -0.4814662 -0.3246200 0.0806245 -0.0170454 0.5655164 0.0031327 0.1745161 0.1450866 -0.2875958 -0.0727122
21 22 23
1 -0.0010415 -0.0002374 -0.0001231
2 0.0002523 -0.0000622 0.0008962
3 -0.0001797 -0.0009991 0.0005771
4 -0.2010940 -0.0673722 0.1750177
5 0.0471852 0.0276231 -0.1624485
6 -0.0237790 -0.0109602 0.0481128
7 0.3896905 -0.0092933 -0.4675162
8 0.2070389 0.1463204 0.3411913
9 0.0313484 0.0966731 0.1622873
10 0.3822746 -0.2922371 -0.3372898
11 0.2988189 0.4075827 0.1492181
12 -0.0866248 -0.2385190 -0.1150872
13 -0.3748574 0.3969762 -0.0210804
14 -0.0675067 -0.4227826 0.3637164
15 -0.1218469 -0.2319985 0.0318407
16 -0.3949916 0.1869344 -0.2445786
17 0.2724171 -0.0096716 0.4288569
18 -0.1516725 -0.1690360 0.0299627
19 -0.0429774 -0.0008774 -0.1264496
20 0.3122967 0.2818389 0.0741338
21 0.0090961 -0.2344733 -0.0118610
22 0.0428163 -0.1715338 0.1685392
23 -0.0606879 0.1941968 -0.0406648
Copying root 2 to CC3_MISC file.
Setting initial CC3 eigenvalue to 0.1929390684
Iter=1 L=3 resetting norm
SigmaSS, D(norm sigma)= 0.1785673573
FSD , D(norm sigma)= 0.0037654283
WamefSD, D(norm sigma)= -0.0506437951
WmnieSD, D(norm sigma)= -0.0174510622
WmaijDS, D(norm sigma)= 0.1379459347
WabejDS, D(norm sigma)= 0.0641697130
WnmjeDS, D(norm sigma)= 0.0024584448
WbmfeDS, D(norm sigma)= 0.0020490373
Fbe_FDD , D(norm sigma)= -0.1565944627
Fmj_DD, D(norm sigma)= 0.2490544079
WmnijDD, D(norm sigma)= 0.1711093444
WabefDD, D(norm sigma)= 0.1919793954
WmbejDD, D(norm sigma)= -0.6548247166
WmnefDD XAF, D(norm sigma)= 0.0004275084
WmnefDD XLI, D(norm sigma)= 0.0009192411
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0016933520
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0013432549
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001135233
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.0855215816
FSD , D(norm sigma)= 0.0007263688
WamefSD, D(norm sigma)= -0.0130469303
WmnieSD, D(norm sigma)= -0.0076426124
WmaijDS, D(norm sigma)= 0.0361754147
WabejDS, D(norm sigma)= 0.0177532302
WnmjeDS, D(norm sigma)= 0.0005437282
WbmfeDS, D(norm sigma)= 0.0004920146
Fbe_FDD , D(norm sigma)= 0.1847976282
Fmj_DD, D(norm sigma)= 0.8049544050
WmnijDD, D(norm sigma)= 0.4442993422
WabefDD, D(norm sigma)= 0.4530178544
WmbejDD, D(norm sigma)= -1.8207842630
WmnefDD XAF, D(norm sigma)= 0.0013470413
WmnefDD XLI, D(norm sigma)= 0.0048080969
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0288997483
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0001955891
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000189656
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2942485050
FSD , D(norm sigma)= 0.0031549200
WamefSD, D(norm sigma)= -0.0105454090
WmnieSD, D(norm sigma)= -0.0583644955
WmaijDS, D(norm sigma)= 0.1017977542
WabejDS, D(norm sigma)= 0.0196996824
WnmjeDS, D(norm sigma)= 0.0001236496
WbmfeDS, D(norm sigma)= 0.0005056097
Fbe_FDD , D(norm sigma)= -0.0905530572
Fmj_DD, D(norm sigma)= 0.0652930553
WmnijDD, D(norm sigma)= 0.1015596888
WabefDD, D(norm sigma)= 0.0626817768
WmbejDD, D(norm sigma)= -0.2534687673
WmnefDD XAF, D(norm sigma)= 0.0006285782
WmnefDD XLI, D(norm sigma)= 0.0000100199
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= 0.0005679811
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0013467803
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000924568
resetting norm
The G Matrix
0 1 2
0 0.119011517082316 0.011640049535638 0.000332752507707
1 0.009621955001423 0.162048711051620 -0.000865580581937
2 0.000456902676654 -0.001633241543648 0.235282421272786
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207002
1 0.968532
2 -0.011592
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0193677018405
Norm of residual vector 1 after precondition 0.0193677018405
2 0.1644941574 -2.84e-02 1.94e-02 N
Norm of residual vector af preconditioning 0.0137146828417
Iter=2 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.2443239856
FSD , D(norm sigma)= -0.0011098551
WamefSD, D(norm sigma)= -0.0136453907
WmnieSD, D(norm sigma)= 0.0272098970
WmaijDS, D(norm sigma)= 0.0315021424
WabejDS, D(norm sigma)= 0.0027736203
WnmjeDS, D(norm sigma)= -0.0002472869
WbmfeDS, D(norm sigma)= -0.0000661659
Fbe_FDD , D(norm sigma)= 0.5015520764
Fmj_DD, D(norm sigma)= 0.8275568498
WmnijDD, D(norm sigma)= 0.3961630092
WabefDD, D(norm sigma)= 0.3396523944
WmbejDD, D(norm sigma)= -1.2418905286
WmnefDD XAF, D(norm sigma)= 0.0015119225
WmnefDD XLI, D(norm sigma)= 0.0012568759
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0417798012
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0002143966
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000180095
resetting norm
The G Matrix
0 1 2 3
0 0.119011517082316 0.011640049535638 0.000332752507707 0.003606245801440
1 0.009621955001423 0.162048711051620 -0.000865580581937 -0.016719362795571
2 0.000456902676654 -0.001633241543648 0.235282421272786 -0.001388527994230
3 0.002835610511113 -0.018173789089863 -0.002188733882691 0.907894048756645
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.209646
1 0.967363
2 0.012255
3 -0.022341
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0070681269664
Norm of residual vector 1 after precondition 0.0070681269664
2 0.1641383623 -3.56e-04 7.07e-03 N
Norm of residual vector af preconditioning 0.0047454252815
Iter=3 L=5 resetting norm
SigmaSS, D(norm sigma)= 0.2249527821
FSD , D(norm sigma)= 0.0010902826
WamefSD, D(norm sigma)= 0.0016045797
WmnieSD, D(norm sigma)= 0.0815732406
WmaijDS, D(norm sigma)= 0.0129837675
WabejDS, D(norm sigma)= 0.0020732274
WnmjeDS, D(norm sigma)= -0.0000584082
WbmfeDS, D(norm sigma)= 0.0000714648
Fbe_FDD , D(norm sigma)= 0.4886616368
Fmj_DD, D(norm sigma)= 0.8991981876
WmnijDD, D(norm sigma)= 0.4380488995
WabefDD, D(norm sigma)= 0.3260342575
WmbejDD, D(norm sigma)= -1.2596382088
WmnefDD XAF, D(norm sigma)= 0.0037236931
WmnefDD XLI, D(norm sigma)= 0.0010459720
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0459060123
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0002870127
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000219516
resetting norm
The G Matrix
0 1 2 3 4
0 0.119011517082316 0.011640049535638 0.000332752507707 0.003606245801440 0.002074363253462
1 0.009621955001423 0.162048711051620 -0.000865580581937 -0.016719362795571 0.000177028993482
2 0.000456902676654 -0.001633241543648 0.235282421272786 -0.001388527994230 -0.000406371492878
3 0.002835610511113 -0.018173789089863 -0.002188733882691 0.907894048756645 -0.353186086240813
4 0.002766084744018 0.000899011902204 0.000486369585771 -0.354039548265587 0.988779000747483
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.210630
1 -0.966907
2 0.012365
3 0.028463
4 -0.009849
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0036814624985
Norm of residual vector 1 after precondition 0.0036814624985
2 0.1640712666 -6.71e-05 3.68e-03 N
Norm of residual vector af preconditioning 0.0029378534396
Iter=4 L=6 resetting norm
SigmaSS, D(norm sigma)= 0.2830551777
FSD , D(norm sigma)= 0.0005614486
WamefSD, D(norm sigma)= 0.0070608485
WmnieSD, D(norm sigma)= 0.0579111944
WmaijDS, D(norm sigma)= 0.0268302159
WabejDS, D(norm sigma)= 0.0040096330
WnmjeDS, D(norm sigma)= 0.0000017283
WbmfeDS, D(norm sigma)= -0.0000456622
Fbe_FDD , D(norm sigma)= 0.5174943335
Fmj_DD, D(norm sigma)= 0.8215876781
WmnijDD, D(norm sigma)= 0.3884655710
WabefDD, D(norm sigma)= 0.2660541037
WmbejDD, D(norm sigma)= -1.1309832262
WmnefDD XAF, D(norm sigma)= 0.0018059999
WmnefDD XLI, D(norm sigma)= 0.0005183333
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0383415019
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0004167907
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000726626
resetting norm
The G Matrix
0 1 2 3 4
0 0.119011517082316 0.011640049535638 0.000332752507707 0.003606245801440 0.002074363253462
1 0.009621955001423 0.162048711051620 -0.000865580581937 -0.016719362795571 0.000177028993482
2 0.000456902676654 -0.001633241543648 0.235282421272786 -0.001388527994230 -0.000406371492878
3 0.002835610511113 -0.018173789089863 -0.002188733882691 0.907894048756645 -0.353186086240813
4 0.002766084744018 0.000899011902204 0.000486369585771 -0.354039548265587 0.988779000747483
5 0.004503639991792 -0.007025766509741 0.000289040256400 0.265664240622697 0.163143452455153
5
0 0.003828664397185
1 -0.005880808177124
2 -0.000186706405001
3 0.265093204415189
4 0.164030489266158
5 1.046170732682556
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.210515
1 0.966793
2 -0.012560
3 0.031293
4 -0.005884
5 -0.012233
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0014283062985
Norm of residual vector 1 after precondition 0.0014283062985
2 0.1640534881 -1.78e-05 1.43e-03 N
Norm of residual vector af preconditioning 0.0008693935901
Iter=5 L=7 resetting norm
SigmaSS, D(norm sigma)= 0.2756448575
FSD , D(norm sigma)= -0.0010176691
WamefSD, D(norm sigma)= -0.0034984830
WmnieSD, D(norm sigma)= 0.0384933846
WmaijDS, D(norm sigma)= 0.0144544739
WabejDS, D(norm sigma)= 0.0035419187
WnmjeDS, D(norm sigma)= 0.0001688925
WbmfeDS, D(norm sigma)= 0.0000945009
Fbe_FDD , D(norm sigma)= 0.7283804871
Fmj_DD, D(norm sigma)= 0.9123433275
WmnijDD, D(norm sigma)= 0.4324417633
WabefDD, D(norm sigma)= 0.2860394020
WmbejDD, D(norm sigma)= -1.2432560305
WmnefDD XAF, D(norm sigma)= 0.0015043053
WmnefDD XLI, D(norm sigma)= 0.0001371691
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0352343396
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001309018
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000330501
resetting norm
The G Matrix
0 1 2 3 4
0 0.119011517082316 0.011640049535638 0.000332752507707 0.003606245801440 0.002074363253462
1 0.009621955001423 0.162048711051620 -0.000865580581937 -0.016719362795571 0.000177028993482
2 0.000456902676654 -0.001633241543648 0.235282421272786 -0.001388527994230 -0.000406371492878
3 0.002835610511113 -0.018173789089863 -0.002188733882691 0.907894048756645 -0.353186086240813
4 0.002766084744018 0.000899011902204 0.000486369585771 -0.354039548265587 0.988779000747483
5 0.004503639991792 -0.007025766509741 0.000289040256400 0.265664240622697 0.163143452455153
6 0.000078828926904 -0.001596219238980 0.000358051320434 0.128739798293956 -0.229633208771291
5 6
0 0.003828664397185 0.000472474459207
1 -0.005880808177124 -0.000751486361088
2 -0.000186706405001 0.002058095461981
3 0.265093204415189 0.129335979070304
4 0.164030489266158 -0.229658508262421
5 1.046170732682556 0.185965114931064
6 0.185675119293657 1.219982174154812
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.210517
1 -0.966773
2 -0.012560
3 -0.030645
4 0.013104
5 0.003985
6 0.007711
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0004660006582
Norm of residual vector 1 after precondition 0.0004660006582
2 0.1640523382 -1.15e-06 4.66e-04 N
Norm of residual vector af preconditioning 0.0003027722930
Iter=6 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.3212174024
FSD , D(norm sigma)= 0.0007950946
WamefSD, D(norm sigma)= -0.0054529059
WmnieSD, D(norm sigma)= 0.0297725218
WmaijDS, D(norm sigma)= 0.0203900538
WabejDS, D(norm sigma)= 0.0029935338
WnmjeDS, D(norm sigma)= 0.0000807444
WbmfeDS, D(norm sigma)= -0.0001279896
Fbe_FDD , D(norm sigma)= 0.5206524278
Fmj_DD, D(norm sigma)= 0.8482129716
WmnijDD, D(norm sigma)= 0.4135039662
WabefDD, D(norm sigma)= 0.2535666392
WmbejDD, D(norm sigma)= -0.9904358287
WmnefDD XAF, D(norm sigma)= 0.0012244938
WmnefDD XLI, D(norm sigma)= 0.0004045839
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0433276336
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000358515
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000146434
resetting norm
The G Matrix
0 1 2 3 4
0 0.119011517082316 0.011640049535638 0.000332752507707 0.003606245801440 0.002074363253462
1 0.009621955001423 0.162048711051620 -0.000865580581937 -0.016719362795571 0.000177028993482
2 0.000456902676654 -0.001633241543648 0.235282421272786 -0.001388527994230 -0.000406371492878
3 0.002835610511113 -0.018173789089863 -0.002188733882691 0.907894048756645 -0.353186086240813
4 0.002766084744018 0.000899011902204 0.000486369585771 -0.354039548265587 0.988779000747483
5 0.004503639991792 -0.007025766509741 0.000289040256400 0.265664240622697 0.163143452455153
6 0.000078828926904 -0.001596219238980 0.000358051320434 0.128739798293956 -0.229633208771291
7 -0.000600441026529 0.001962277903748 0.000345434650039 -0.067946946756070 -0.006050348106125
5 6 7
0 0.003828664397185 0.000472474459207 -0.000383980818798
1 -0.005880808177124 -0.000751486361088 -0.000027620664484
2 -0.000186706405001 0.002058095461981 -0.000399579552866
3 0.265093204415189 0.129335979070304 -0.068128846791567
4 0.164030489266158 -0.229658508262421 -0.006397149631103
5 1.046170732682556 0.185965114931064 -0.056534382085111
6 0.185675119293657 1.219982174154812 0.353590668557807
7 -0.056236949503897 0.353949527719538 1.154699346936626
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.210510
1 -0.966773
2 0.012558
3 0.029562
4 0.013376
5 -0.002663
6 -0.010062
7 -0.004965
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0001790878772
Norm of residual vector 1 after precondition 0.0001790878772
2 0.1640531008 7.63e-07 1.79e-04 N
Norm of residual vector af preconditioning 0.0001091401757
Collapsing to 2 vector(s).
alpha
1 2 3 4 5 6 7 8
1 -0.9774826 -0.2525675 -0.0017209 -0.0047300 -0.0021653 0.0036195 0.0025351 0.0009053
2 0.2105097 -0.9667732 0.0125578 0.0295625 0.0133758 -0.0026626 -0.0100623 -0.0049648
3 0.0067972 -0.0211473 -0.9998996 0.0026832 0.0043197 -0.0000593 -0.0006955 0.0006724
4 0.0107239 -0.0303312 -0.0052087 -0.6075795 -0.4382926 -0.0930844 0.5625647 0.3323864
5 0.0069398 -0.0126322 -0.0024098 -0.5922157 0.0338009 0.6563538 -0.2854106 -0.3676333
6 0.0019672 0.0054377 0.0026868 0.4764842 -0.1345231 0.7372552 0.4063524 0.2218006
7 0.0003048 -0.0016062 -0.0000505 -0.2147717 0.6345271 0.1152499 -0.1418694 0.7194501
8 -0.0002205 0.0004943 0.0001307 0.0778469 -0.6211551 0.0607216 -0.6455265 0.4330533
alpha_old
1 2 3 4 5 6 7
1 -0.9774811 -0.2525715 0.0017206 0.0048222 -0.0024623 -0.0039167 -0.0016163
2 0.2105167 -0.9667727 -0.0125603 -0.0306446 0.0131038 0.0039846 0.0077108
3 0.0067995 -0.0211558 0.9998996 -0.0034102 0.0030244 0.0002440 -0.0005804
4 0.0107378 -0.0303585 0.0052127 0.6291011 -0.5915133 0.0239043 -0.5015784
5 0.0069201 -0.0125791 0.0023901 0.5926271 0.2148147 -0.6251227 0.4609432
6 0.0019964 0.0053637 -0.0026621 -0.4699432 -0.2483561 -0.7777247 -0.3364635
7 0.0002235 -0.0014128 -0.0000062 0.1766476 0.7362738 -0.0613453 -0.6501388
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -0.9774826 -0.2525675 -0.9774811 -0.2525715 -0.0017209 -0.0047300 -0.0021653 0.0036195 0.0025351 0.0009053
2 0.2105097 -0.9667732 0.2105167 -0.9667727 0.0125578 0.0295625 0.0133758 -0.0026626 -0.0100623 -0.0049648
3 0.0067972 -0.0211473 0.0067995 -0.0211558 -0.9998996 0.0026832 0.0043197 -0.0000593 -0.0006955 0.0006724
4 0.0107239 -0.0303312 0.0107378 -0.0303585 -0.0052087 -0.6075795 -0.4382926 -0.0930844 0.5625647 0.3323864
5 0.0069398 -0.0126322 0.0069201 -0.0125791 -0.0024098 -0.5922157 0.0338009 0.6563538 -0.2854106 -0.3676333
6 0.0019672 0.0054377 0.0019964 0.0053637 0.0026868 0.4764842 -0.1345231 0.7372552 0.4063524 0.2218006
7 0.0003048 -0.0016062 0.0002235 -0.0014128 -0.0000505 -0.2147717 0.6345271 0.1152499 -0.1418694 0.7194501
8 -0.0002205 0.0004943 0.0000000 0.0000000 0.0001307 0.0778469 -0.6211551 0.0607216 -0.6455265 0.4330533
11 12 13 14 15
1 0.0017206 0.0048222 -0.0024623 -0.0039167 -0.0016163
2 -0.0125603 -0.0306446 0.0131038 0.0039846 0.0077108
3 0.9998996 -0.0034102 0.0030244 0.0002440 -0.0005804
4 0.0052127 0.6291011 -0.5915133 0.0239043 -0.5015784
5 0.0023901 0.5926271 0.2148147 -0.6251227 0.4609432
6 -0.0026621 -0.4699432 -0.2483561 -0.7777247 -0.3364635
7 -0.0000062 0.1766476 0.7362738 -0.0613453 -0.6501388
8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Change in CC3 energy from last iterated value -0.0288859676
Iter=7 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.1636455434
FSD , D(norm sigma)= 0.0033778417
WamefSD, D(norm sigma)= -0.0524199483
WmnieSD, D(norm sigma)= -0.0158334608
WmaijDS, D(norm sigma)= 0.1282107372
WabejDS, D(norm sigma)= 0.0587696098
WnmjeDS, D(norm sigma)= 0.0022771983
WbmfeDS, D(norm sigma)= 0.0018870571
Fbe_FDD , D(norm sigma)= -0.1008336195
Fmj_DD, D(norm sigma)= 0.4166367361
WmnijDD, D(norm sigma)= 0.2509098642
WabefDD, D(norm sigma)= 0.2723250992
WmbejDD, D(norm sigma)= -1.0049570984
WmnefDD XAF, D(norm sigma)= 0.0006395158
WmnefDD XLI, D(norm sigma)= 0.0021118250
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0087984129
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0010843138
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001239322
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.1067482219
FSD , D(norm sigma)= 0.0017263487
WamefSD, D(norm sigma)= -0.0135288847
WmnieSD, D(norm sigma)= -0.0102048368
WmaijDS, D(norm sigma)= 0.0626638540
WabejDS, D(norm sigma)= 0.0314317997
WnmjeDS, D(norm sigma)= 0.0010945105
WbmfeDS, D(norm sigma)= 0.0009488092
Fbe_FDD , D(norm sigma)= 0.0994997930
Fmj_DD, D(norm sigma)= 0.7313174386
WmnijDD, D(norm sigma)= 0.4053601545
WabefDD, D(norm sigma)= 0.4066525569
WmbejDD, D(norm sigma)= -1.6358294606
WmnefDD XAF, D(norm sigma)= 0.0010449241
WmnefDD XLI, D(norm sigma)= 0.0034585301
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0275981619
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0004022636
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000217695
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2857894890
FSD , D(norm sigma)= 0.0009641808
WamefSD, D(norm sigma)= -0.0132121597
WmnieSD, D(norm sigma)= 0.0038395426
WmaijDS, D(norm sigma)= 0.0247206533
WabejDS, D(norm sigma)= 0.0062405701
WnmjeDS, D(norm sigma)= 0.0002466464
WbmfeDS, D(norm sigma)= -0.0000589829
Fbe_FDD , D(norm sigma)= 0.4263421950
Fmj_DD, D(norm sigma)= 0.8516869613
WmnijDD, D(norm sigma)= 0.4080880142
WabefDD, D(norm sigma)= 0.2345895468
WmbejDD, D(norm sigma)= -1.1041121989
WmnefDD XAF, D(norm sigma)= 0.0011200611
WmnefDD XLI, D(norm sigma)= 0.0003036915
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0349665482
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000588752
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000192560
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2672613081
FSD , D(norm sigma)= 0.0010681744
WamefSD, D(norm sigma)= -0.0188144986
WmnieSD, D(norm sigma)= 0.0022490001
WmaijDS, D(norm sigma)= 0.0309630220
WabejDS, D(norm sigma)= 0.0036198832
WnmjeDS, D(norm sigma)= -0.0001448526
WbmfeDS, D(norm sigma)= 0.0000127490
Fbe_FDD , D(norm sigma)= 0.4458959946
Fmj_DD, D(norm sigma)= 0.8153369985
WmnijDD, D(norm sigma)= 0.4000913542
WabefDD, D(norm sigma)= 0.2794719757
WmbejDD, D(norm sigma)= -1.2115265198
WmnefDD XAF, D(norm sigma)= 0.0013541346
WmnefDD XLI, D(norm sigma)= 0.0006978592
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0294857578
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0001023886
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000069097
resetting norm
The G Matrix
0 1 2 3
0 0.116534039291351 0.001897673170006 -0.000486688606472 -0.000604189340168
1 -0.000164860915520 0.164349802959492 0.001823908228639 0.000747422422091
2 0.000000415532339 0.000007540961505 0.885884424833404 0.255636184557534
3 0.000001908837644 -0.000002609122484 0.255537217645484 0.768283417416598
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207141
1 0.967565
2 -0.009017
3 0.009377
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0002971020289
Norm of residual vector 1 after precondition 0.0002971020289
2 0.1643432411 2.90e-04 2.97e-04 N
Norm of residual vector af preconditioning 0.0002058453008
Iter=8 L=5 resetting norm
SigmaSS, D(norm sigma)= 0.2312564515
FSD , D(norm sigma)= 0.0004692576
WamefSD, D(norm sigma)= -0.0215156040
WmnieSD, D(norm sigma)= 0.0063366145
WmaijDS, D(norm sigma)= 0.0259132838
WabejDS, D(norm sigma)= 0.0066217685
WnmjeDS, D(norm sigma)= 0.0000313562
WbmfeDS, D(norm sigma)= 0.0000972784
Fbe_FDD , D(norm sigma)= 0.5380315354
Fmj_DD, D(norm sigma)= 0.8643675207
WmnijDD, D(norm sigma)= 0.4238270480
WabefDD, D(norm sigma)= 0.3004706191
WmbejDD, D(norm sigma)= -1.1021532959
WmnefDD XAF, D(norm sigma)= 0.0008740709
WmnefDD XLI, D(norm sigma)= 0.0004090961
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0483868889
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001276924
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000133952
resetting norm
The G Matrix
0 1 2 3 4
0 0.116534039291351 0.001897673170006 -0.000486688606472 -0.000604189340168 0.000354295702655
1 -0.000164860915520 0.164349802959492 0.001823908228639 0.000747422422091 0.000375875447217
2 0.000000415532339 0.000007540961505 0.885884424833404 0.255636184557534 0.255906100729120
3 0.000001908837644 -0.000002609122484 0.255537217645484 0.768283417416598 0.217445217619357
4 -0.000396015672031 0.000283199044806 0.255971738571453 0.216055199782815 1.042217668895794
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207153
1 -0.967577
2 -0.010267
3 0.026693
4 -0.012147
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0001242985275
Norm of residual vector 1 after precondition 0.0001242985275
2 0.1643433461 1.05e-07 1.24e-04 N
Norm of residual vector af preconditioning 0.0000716167260
Iter=9 L=6 resetting norm
SigmaSS, D(norm sigma)= 0.3203076956
FSD , D(norm sigma)= -0.0009641742
WamefSD, D(norm sigma)= 0.0039396080
WmnieSD, D(norm sigma)= 0.0506967666
WmaijDS, D(norm sigma)= 0.0130078244
WabejDS, D(norm sigma)= 0.0021391440
WnmjeDS, D(norm sigma)= 0.0003965282
WbmfeDS, D(norm sigma)= 0.0003242568
Fbe_FDD , D(norm sigma)= 0.7539286816
Fmj_DD, D(norm sigma)= 0.9023203790
WmnijDD, D(norm sigma)= 0.4312521371
WabefDD, D(norm sigma)= 0.3110967024
WmbejDD, D(norm sigma)= -1.1551351764
WmnefDD XAF, D(norm sigma)= 0.0022955856
WmnefDD XLI, D(norm sigma)= 0.0004714961
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0408770072
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001087259
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000210583
resetting norm
The G Matrix
0 1 2 3 4
0 0.116534039291351 0.001897673170006 -0.000486688606472 -0.000604189340168 0.000354295702655
1 -0.000164860915520 0.164349802959492 0.001823908228639 0.000747422422091 0.000375875447217
2 0.000000415532339 0.000007540961505 0.885884424833404 0.255636184557534 0.255906100729120
3 0.000001908837644 -0.000002609122484 0.255537217645484 0.768283417416598 0.217445217619357
4 -0.000396015672031 0.000283199044806 0.255971738571453 0.216055199782815 1.042217668895794
5 -0.000725670705816 0.000066210828983 -0.109966493682903 -0.229664039895436 0.337398938880753
5
0 -0.000148464349639
1 0.000990504909937
2 -0.110172462316822
3 -0.229688157678545
4 0.338297215327791
5 1.370807556747757
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207152
1 -0.967582
2 0.030397
3 0.012633
4 -0.010348
5 0.004721
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000436499659
Norm of residual vector 1 after precondition 0.0000436499659
2 0.1643435342 1.88e-07 4.36e-05 N
Norm of residual vector af preconditioning 0.0000308419671
Iter=10 L=7 resetting norm
SigmaSS, D(norm sigma)= 0.2509402439
FSD , D(norm sigma)= 0.0006941505
WamefSD, D(norm sigma)= 0.0051200609
WmnieSD, D(norm sigma)= 0.0276919364
WmaijDS, D(norm sigma)= 0.0283048583
WabejDS, D(norm sigma)= 0.0042344754
WnmjeDS, D(norm sigma)= 0.0000183509
WbmfeDS, D(norm sigma)= 0.0001945784
Fbe_FDD , D(norm sigma)= 0.5953402393
Fmj_DD, D(norm sigma)= 0.8517666358
WmnijDD, D(norm sigma)= 0.4162353770
WabefDD, D(norm sigma)= 0.2374174993
WmbejDD, D(norm sigma)= -0.9451733109
WmnefDD XAF, D(norm sigma)= 0.0010632958
WmnefDD XLI, D(norm sigma)= 0.0000842853
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0430037939
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001046057
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000286892
resetting norm
The G Matrix
0 1 2 3 4
0 0.116534039291351 0.001897673170006 -0.000486688606472 -0.000604189340168 0.000354295702655
1 -0.000164860915520 0.164349802959492 0.001823908228639 0.000747422422091 0.000375875447217
2 0.000000415532339 0.000007540961505 0.885884424833404 0.255636184557534 0.255906100729120
3 0.000001908837644 -0.000002609122484 0.255537217645484 0.768283417416598 0.217445217619357
4 -0.000396015672031 0.000283199044806 0.255971738571453 0.216055199782815 1.042217668895794
5 -0.000725670705816 0.000066210828983 -0.109966493682903 -0.229664039895436 0.337398938880753
6 0.000019760900023 0.000070595945229 0.036194514332776 -0.040721643203140 0.189555013188322
5 6
0 -0.000148464349639 -0.000420737499014
1 0.000990504909937 0.000921350595683
2 -0.110172462316822 0.037020603981365
3 -0.229688157678545 -0.041396605486306
4 0.338297215327791 0.190055971575061
5 1.370807556747757 -0.207094985082901
6 -0.206444525749393 1.212780048625850
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207152
1 -0.967583
2 0.035153
3 -0.008521
4 0.004323
5 -0.008820
6 0.003342
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000138244655
Norm of residual vector 1 after precondition 0.0000138244655
2 0.1643435983 6.41e-08 1.38e-05 N
Norm of residual vector af preconditioning 0.0000127772930
Iter=11 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.2749601048
FSD , D(norm sigma)= 0.0016870278
WamefSD, D(norm sigma)= -0.0059243569
WmnieSD, D(norm sigma)= -0.0151922590
WmaijDS, D(norm sigma)= 0.0508052270
WabejDS, D(norm sigma)= 0.0112479327
WnmjeDS, D(norm sigma)= 0.0000841646
WbmfeDS, D(norm sigma)= 0.0002740258
Fbe_FDD , D(norm sigma)= 0.4474326096
Fmj_DD, D(norm sigma)= 0.7157779682
WmnijDD, D(norm sigma)= 0.3628986409
WabefDD, D(norm sigma)= 0.2098062199
WmbejDD, D(norm sigma)= -0.7815902812
WmnefDD XAF, D(norm sigma)= 0.0007366722
WmnefDD XLI, D(norm sigma)= 0.0001964540
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0343415239
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0001149378
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000100939
resetting norm
The G Matrix
0 1 2 3 4
0 0.116534039291351 0.001897673170006 -0.000486688606472 -0.000604189340168 0.000354295702655
1 -0.000164860915520 0.164349802959492 0.001823908228639 0.000747422422091 0.000375875447217
2 0.000000415532339 0.000007540961505 0.885884424833404 0.255636184557534 0.255906100729120
3 0.000001908837644 -0.000002609122484 0.255537217645484 0.768283417416598 0.217445217619357
4 -0.000396015672031 0.000283199044806 0.255971738571453 0.216055199782815 1.042217668895794
5 -0.000725670705816 0.000066210828983 -0.109966493682903 -0.229664039895436 0.337398938880753
6 0.000019760900023 0.000070595945229 0.036194514332776 -0.040721643203140 0.189555013188322
7 0.000006732867800 -0.000016691352235 0.162345259414694 0.261076857428611 -0.002696774345777
5 6 7
0 -0.000148464349639 -0.000420737499014 0.000635027374663
1 0.000990504909937 0.000921350595683 -0.000279403567042
2 -0.110172462316822 0.037020603981365 0.163400005580626
3 -0.229688157678545 -0.041396605486306 0.260091517578296
4 0.338297215327791 0.190055971575061 -0.001741692463583
5 1.370807556747757 -0.207094985082901 -0.271764158701587
6 -0.206444525749393 1.212780048625850 -0.460341692670945
7 -0.272774073061852 -0.461609410459860 0.911977784094834
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207145
1 0.967584
2 0.034132
3 0.017042
4 -0.007166
5 -0.008439
6 -0.001894
7 -0.006813
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000106438952
Norm of residual vector 1 after precondition 0.0000106438952
2 0.1643436041 5.83e-09 1.06e-05 N
Norm of residual vector af preconditioning 0.0000078725770
Collapsing to 2 vector(s).
alpha
1 2 3 4 5 6 7 8
1 -0.9999938 -0.0396540 0.0005492 0.0024225 -0.0009920 0.0001790 0.0003472 0.0001088
2 -0.0034319 -0.9992133 -0.0035310 -0.0019428 0.0027819 -0.0013503 -0.0002495 -0.0003705
3 0.0000627 -0.0001009 -0.0017245 0.0435776 0.8298777 -0.5202815 -0.0366134 0.1934463
4 -0.0000921 -0.0001720 -0.1419226 -0.7964587 -0.2888284 -0.4131437 -0.0046151 0.3069648
5 -0.0001327 0.0004486 0.4092472 0.3492411 -0.3988516 -0.7031836 0.0392941 -0.2418465
6 -0.0006651 -0.0001540 -0.4366763 -0.1696615 0.1076619 -0.1337085 0.5282651 -0.6868970
7 -0.0002310 -0.0000607 -0.5240660 0.0972395 -0.0795209 -0.1548239 -0.7796889 -0.2742911
8 -0.0003368 -0.0000320 -0.5890904 0.4511486 -0.2255554 -0.1493385 0.3318360 0.5126385
alpha_old
1 2 3 4 5 6 7
1 -0.9999939 0.0396537 0.0025149 -0.0005662 -0.0001006 0.0002838 0.0001720
2 -0.0034328 0.9992134 -0.0038292 0.0026867 0.0002439 -0.0013842 0.0002781
3 0.0000337 0.0001035 -0.0264482 0.7814308 0.4092500 -0.4597595 -0.0999956
4 -0.0001534 0.0001776 -0.6548996 -0.4796797 0.4520255 -0.3331623 -0.1744811
5 -0.0001805 -0.0004432 0.5596795 -0.3613840 0.0496727 -0.6764779 0.3104922
6 -0.0005655 0.0001437 -0.4235318 0.1477525 -0.1428784 -0.0425149 0.8808176
7 -0.0000639 0.0000437 -0.2788651 0.0826838 -0.7780140 -0.4671105 -0.2954862
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -0.9999938 -0.0396540 -0.9999939 0.0396537 0.0005492 0.0024225 -0.0009920 0.0001790 0.0003472 0.0001088
2 -0.0034319 -0.9992133 -0.0034328 0.9992134 -0.0035310 -0.0019428 0.0027819 -0.0013503 -0.0002495 -0.0003705
3 0.0000627 -0.0001009 0.0000337 0.0001035 -0.0017245 0.0435776 0.8298777 -0.5202815 -0.0366134 0.1934463
4 -0.0000921 -0.0001720 -0.0001534 0.0001776 -0.1419226 -0.7964587 -0.2888284 -0.4131437 -0.0046151 0.3069648
5 -0.0001327 0.0004486 -0.0001805 -0.0004432 0.4092472 0.3492411 -0.3988516 -0.7031836 0.0392941 -0.2418465
6 -0.0006651 -0.0001540 -0.0005655 0.0001437 -0.4366763 -0.1696615 0.1076619 -0.1337085 0.5282651 -0.6868970
7 -0.0002310 -0.0000607 -0.0000639 0.0000437 -0.5240660 0.0972395 -0.0795209 -0.1548239 -0.7796889 -0.2742911
8 -0.0003368 -0.0000320 0.0000000 0.0000000 -0.5890904 0.4511486 -0.2255554 -0.1493385 0.3318360 0.5126385
11 12 13 14 15
1 0.0025149 -0.0005662 -0.0001006 0.0002838 0.0001720
2 -0.0038292 0.0026867 0.0002439 -0.0013842 0.0002781
3 -0.0264482 0.7814308 0.4092500 -0.4597595 -0.0999956
4 -0.6548996 -0.4796797 0.4520255 -0.3331623 -0.1744811
5 0.5596795 -0.3613840 0.0496727 -0.6764779 0.3104922
6 -0.4235318 0.1477525 -0.1428784 -0.0425149 0.8808176
7 -0.2788651 0.0826838 -0.7780140 -0.4671105 -0.2954862
8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Change in CC3 energy from last iterated value 0.0002905033
Iter=12 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.1639247933
FSD , D(norm sigma)= 0.0033868971
WamefSD, D(norm sigma)= -0.0524252131
WmnieSD, D(norm sigma)= -0.0158734036
WmaijDS, D(norm sigma)= 0.1284269599
WabejDS, D(norm sigma)= 0.0588790214
WnmjeDS, D(norm sigma)= 0.0022825402
WbmfeDS, D(norm sigma)= 0.0018905761
Fbe_FDD , D(norm sigma)= -0.1018788454
Fmj_DD, D(norm sigma)= 0.4141117027
WmnijDD, D(norm sigma)= 0.2496655827
WabefDD, D(norm sigma)= 0.2709874798
WmbejDD, D(norm sigma)= -0.9994771684
WmnefDD XAF, D(norm sigma)= 0.0006378907
WmnefDD XLI, D(norm sigma)= 0.0020864339
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0086648619
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0010900815
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001248016
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.1063378176
FSD , D(norm sigma)= 0.0017101994
WamefSD, D(norm sigma)= -0.0134554014
WmnieSD, D(norm sigma)= -0.0101604085
WmaijDS, D(norm sigma)= 0.0622372908
WabejDS, D(norm sigma)= 0.0312189792
WnmjeDS, D(norm sigma)= 0.0010871426
WbmfeDS, D(norm sigma)= 0.0009410960
Fbe_FDD , D(norm sigma)= 0.1009146985
Fmj_DD, D(norm sigma)= 0.7328018366
WmnijDD, D(norm sigma)= 0.4061317402
WabefDD, D(norm sigma)= 0.4075457537
WmbejDD, D(norm sigma)= -1.6394116114
WmnefDD XAF, D(norm sigma)= 0.0010488072
WmnefDD XLI, D(norm sigma)= 0.0034768703
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0276504144
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0003984201
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000218465
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2729316535
FSD , D(norm sigma)= 0.0020962806
WamefSD, D(norm sigma)= -0.0106366276
WmnieSD, D(norm sigma)= -0.0552066786
WmaijDS, D(norm sigma)= 0.0809059348
WabejDS, D(norm sigma)= 0.0164120149
WnmjeDS, D(norm sigma)= 0.0002465212
WbmfeDS, D(norm sigma)= 0.0007289713
Fbe_FDD , D(norm sigma)= 0.1151010299
Fmj_DD, D(norm sigma)= 0.5120418690
WmnijDD, D(norm sigma)= 0.2679212506
WabefDD, D(norm sigma)= 0.1339169564
WmbejDD, D(norm sigma)= -0.7030860917
WmnefDD XAF, D(norm sigma)= 0.0008148686
WmnefDD XLI, D(norm sigma)= 0.0001770269
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0171412263
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0004444251
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000682096
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2784165846
FSD , D(norm sigma)= 0.0011010262
WamefSD, D(norm sigma)= -0.0120746569
WmnieSD, D(norm sigma)= -0.0123405241
WmaijDS, D(norm sigma)= 0.0378925536
WabejDS, D(norm sigma)= 0.0100330935
WnmjeDS, D(norm sigma)= 0.0002124270
WbmfeDS, D(norm sigma)= 0.0002515066
Fbe_FDD , D(norm sigma)= 0.4410095674
Fmj_DD, D(norm sigma)= 0.7651187058
WmnijDD, D(norm sigma)= 0.3858723455
WabefDD, D(norm sigma)= 0.2645433242
WmbejDD, D(norm sigma)= -1.0366705564
WmnefDD XAF, D(norm sigma)= 0.0010882105
WmnefDD XLI, D(norm sigma)= 0.0009900909
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0310916118
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000170957
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000286121
resetting norm
The G Matrix
0 1 2 3
0 0.116539659056363 0.002062851352954 -0.000531238333040 -0.000819845373239
1 0.000001656755521 0.164340583074998 -0.000105747865831 0.001312484152436
2 0.000000097572044 -0.000000233599508 0.420960532170658 0.149512876813360
3 -0.000000221757924 0.000000586542828 0.149172652240194 0.846246440917820
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207179
1 0.967576
2 0.027043
3 -0.016457
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000107862913
Norm of residual vector 1 after precondition 0.0000107862913
2 0.1643406528 -2.95e-06 1.08e-05 N
Norm of residual vector af preconditioning 0.0000081089767
Iter=13 L=5 resetting norm
SigmaSS, D(norm sigma)= 0.2694658333
FSD , D(norm sigma)= 0.0015457817
WamefSD, D(norm sigma)= -0.0024391816
WmnieSD, D(norm sigma)= 0.0219179414
WmaijDS, D(norm sigma)= 0.0237455596
WabejDS, D(norm sigma)= 0.0051805360
WnmjeDS, D(norm sigma)= 0.0000869723
WbmfeDS, D(norm sigma)= 0.0000933827
Fbe_FDD , D(norm sigma)= 0.4553122769
Fmj_DD, D(norm sigma)= 0.9567899445
WmnijDD, D(norm sigma)= 0.4704019604
WabefDD, D(norm sigma)= 0.2313048119
WmbejDD, D(norm sigma)= -0.7982157725
WmnefDD XAF, D(norm sigma)= 0.0008481038
WmnefDD XLI, D(norm sigma)= 0.0002551456
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0482865358
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000784145
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000051480
resetting norm
The G Matrix
0 1 2 3 4
0 0.116539659056363 0.002062851352954 -0.000531238333040 -0.000819845373239 -0.000350962848140
1 0.000001656755521 0.164340583074998 -0.000105747865831 0.001312484152436 0.000010792796800
2 0.000000097572044 -0.000000233599508 0.420960532170658 0.149512876813360 0.360157546810846
3 -0.000000221757924 0.000000586542828 0.149172652240194 0.846246440917820 0.263520930011941
4 -0.000823397381569 0.000025661689142 0.362973351854862 0.263148528477143 1.373915241408011
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207161
1 0.967576
2 -0.022004
3 -0.022750
4 0.000520
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000054553342
Norm of residual vector 1 after precondition 0.0000054553342
2 0.1643406533 4.72e-10 5.46e-06 N
Norm of residual vector af preconditioning 0.0000043462889
Iter=14 L=6 resetting norm
SigmaSS, D(norm sigma)= 0.2574139530
FSD , D(norm sigma)= 0.0022985894
WamefSD, D(norm sigma)= -0.0023941195
WmnieSD, D(norm sigma)= 0.0289586992
WmaijDS, D(norm sigma)= 0.0305767429
WabejDS, D(norm sigma)= 0.0057136829
WnmjeDS, D(norm sigma)= 0.0000540702
WbmfeDS, D(norm sigma)= 0.0000863149
Fbe_FDD , D(norm sigma)= 0.3367151079
Fmj_DD, D(norm sigma)= 0.8648247595
WmnijDD, D(norm sigma)= 0.4170202065
WabefDD, D(norm sigma)= 0.2152349604
WmbejDD, D(norm sigma)= -0.8497231768
WmnefDD XAF, D(norm sigma)= 0.0011031102
WmnefDD XLI, D(norm sigma)= 0.0000390622
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0459119119
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000988625
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000165212
resetting norm
The G Matrix
0 1 2 3 4
0 0.116539659056363 0.002062851352954 -0.000531238333040 -0.000819845373239 -0.000350962848140
1 0.000001656755521 0.164340583074998 -0.000105747865831 0.001312484152436 0.000010792796800
2 0.000000097572044 -0.000000233599508 0.420960532170658 0.149512876813360 0.360157546810846
3 -0.000000221757924 0.000000586542828 0.149172652240194 0.846246440917820 0.263520930011941
4 -0.000823397381569 0.000025661689142 0.362973351854862 0.263148528477143 1.373915241408011
5 0.000535749648856 -0.000022029964668 0.038169832580563 0.080038676851170 -0.363887834374468
5
0 0.000429711795797
1 -0.000722170242018
2 0.036177967916651
3 0.080217207642219
4 -0.363014932437889
5 1.040537782785976
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207165
1 -0.967576
2 0.018092
3 -0.022933
4 0.010361
5 0.001690
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000027130649
Norm of residual vector 1 after precondition 0.0000027130649
2 0.1643406469 -6.46e-09 2.71e-06 N
Norm of residual vector af preconditioning 0.0000019080274
Iter=15 L=7 resetting norm
SigmaSS, D(norm sigma)= 0.3197780916
FSD , D(norm sigma)= 0.0006852941
WamefSD, D(norm sigma)= -0.0083210727
WmnieSD, D(norm sigma)= 0.0156942267
WmaijDS, D(norm sigma)= 0.0185370078
WabejDS, D(norm sigma)= 0.0024271086
WnmjeDS, D(norm sigma)= 0.0000084549
WbmfeDS, D(norm sigma)= -0.0000167853
Fbe_FDD , D(norm sigma)= 0.6037983212
Fmj_DD, D(norm sigma)= 0.8822887858
WmnijDD, D(norm sigma)= 0.4268176513
WabefDD, D(norm sigma)= 0.2685349732
WmbejDD, D(norm sigma)= -1.1064315592
WmnefDD XAF, D(norm sigma)= 0.0012548090
WmnefDD XLI, D(norm sigma)= 0.0003953980
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0368226665
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000614964
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000192409
resetting norm
The G Matrix
0 1 2 3 4
0 0.116539659056363 0.002062851352954 -0.000531238333040 -0.000819845373239 -0.000350962848140
1 0.000001656755521 0.164340583074998 -0.000105747865831 0.001312484152436 0.000010792796800
2 0.000000097572044 -0.000000233599508 0.420960532170658 0.149512876813360 0.360157546810846
3 -0.000000221757924 0.000000586542828 0.149172652240194 0.846246440917820 0.263520930011941
4 -0.000823397381569 0.000025661689142 0.362973351854862 0.263148528477143 1.373915241408011
5 0.000535749648856 -0.000022029964668 0.038169832580563 0.080038676851170 -0.363887834374468
6 -0.000605579575752 0.000023971944683 0.043658071463695 0.038593715713438 0.134467764649312
5 6
0 0.000429711795797 -0.000875098355229
1 -0.000722170242018 0.001069723036242
2 0.036177967916651 0.041295562813089
3 0.080217207642219 0.038684521797257
4 -0.363014932437889 0.134964022547278
5 1.040537782785976 0.421987301326143
6 0.420984899919801 1.154178903301438
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207208
1 0.967576
2 0.014686
3 -0.016837
4 0.021581
5 0.004718
6 0.000852
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000012751235
Norm of residual vector 1 after precondition 0.0000012751235
2 0.1643406404 -6.47e-09 1.28e-06 N
Norm of residual vector af preconditioning 0.0000007985231
Iter=16 L=8 resetting norm
SigmaSS, D(norm sigma)= 0.2793380861
FSD , D(norm sigma)= -0.0005185090
WamefSD, D(norm sigma)= 0.0024398992
WmnieSD, D(norm sigma)= 0.0384556477
WmaijDS, D(norm sigma)= 0.0163683576
WabejDS, D(norm sigma)= 0.0021739872
WnmjeDS, D(norm sigma)= 0.0000452638
WbmfeDS, D(norm sigma)= 0.0000419424
Fbe_FDD , D(norm sigma)= 0.5947593982
Fmj_DD, D(norm sigma)= 0.9088938945
WmnijDD, D(norm sigma)= 0.4416259814
WabefDD, D(norm sigma)= 0.2335702617
WmbejDD, D(norm sigma)= -0.9735007621
WmnefDD XAF, D(norm sigma)= 0.0011634748
WmnefDD XLI, D(norm sigma)= 0.0001252018
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0432718404
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000776339
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000214612
resetting norm
The G Matrix
0 1 2 3 4
0 0.116539659056363 0.002062851352954 -0.000531238333040 -0.000819845373239 -0.000350962848140
1 0.000001656755521 0.164340583074998 -0.000105747865831 0.001312484152436 0.000010792796800
2 0.000000097572044 -0.000000233599508 0.420960532170658 0.149512876813360 0.360157546810846
3 -0.000000221757924 0.000000586542828 0.149172652240194 0.846246440917820 0.263520930011941
4 -0.000823397381569 0.000025661689142 0.362973351854862 0.263148528477143 1.373915241408011
5 0.000535749648856 -0.000022029964668 0.038169832580563 0.080038676851170 -0.363887834374468
6 -0.000605579575752 0.000023971944683 0.043658071463695 0.038593715713438 0.134467764649312
7 -0.001391443166187 0.000060498342152 -0.033182680140644 -0.029422673751465 -0.048252528877902
5 6 7
0 0.000429711795797 -0.000875098355229 -0.001221193297785
1 -0.000722170242018 0.001069723036242 -0.001823108988488
2 0.036177967916651 0.041295562813089 -0.033188267793006
3 0.080217207642219 0.038684521797257 -0.030752518669629
4 -0.363014932437889 0.134964022547278 -0.048381677156722
5 1.040537782785976 0.421987301326143 -0.018966531036298
6 0.420984899919801 1.154178903301438 0.360657181378852
7 -0.018943626021904 0.360126114125500 1.278414922290125
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207127
1 0.967577
2 -0.012730
3 0.014145
4 0.024642
5 -0.001536
6 -0.002320
7 0.000655
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000005006587
Norm of residual vector 1 after precondition 0.0000005006587
2 0.1643406367 -3.65e-09 5.01e-07 Y
Collapsing to 2 vector(s).
alpha
1 2 3 4 5 6 7 8
1 -0.9999986 0.0431152 -0.0040201 -0.0009737 -0.0009612 0.0005338 -0.0009999 -0.0000633
2 0.0000016 0.9990701 0.0058507 0.0065467 0.0000176 0.0014072 0.0000362 -0.0004911
3 0.0008430 -0.0000271 0.8301049 -0.4542580 0.0573213 0.1537485 0.2081647 -0.1715884
4 0.0000657 -0.0000041 -0.0035778 0.3673304 0.8253447 0.3107013 0.2463187 -0.1611869
5 -0.0008455 0.0000212 -0.3986063 -0.2257648 -0.2225525 0.0660553 0.5758768 -0.6397600
6 0.0002920 0.0000114 -0.3288310 -0.5360625 0.0914625 0.5746896 0.0978541 0.5092753
7 -0.0002382 -0.0000046 0.1983052 0.5063485 -0.3994935 0.1955460 0.5943019 0.3911685
8 -0.0011284 0.0000013 -0.0672373 -0.2528887 0.3130964 -0.7120071 0.4489870 0.3505837
alpha_old
1 2 3 4 5 6 7
1 -0.9999990 0.0431153 0.0043045 0.0018006 -0.0001970 0.0005843 0.0004387
2 0.0000645 0.9990701 -0.0033186 -0.0045688 0.0004846 -0.0005466 -0.0003248
3 0.0006858 -0.0000267 -0.8540343 0.4041263 0.1375492 -0.1662493 -0.2359598
4 0.0000313 -0.0000041 0.0103932 -0.4838046 0.8046315 -0.2471383 -0.2372527
5 -0.0005683 0.0000207 0.3905442 0.2861133 -0.1570689 -0.2636619 -0.8208282
6 0.0007016 0.0000108 0.3044815 0.5779160 0.3150891 -0.5228690 0.4512489
7 -0.0008246 -0.0000039 -0.1589156 -0.4321380 -0.4579261 -0.7539055 0.1031950
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -0.9999986 0.0431152 -0.9999990 0.0431153 -0.0040201 -0.0009737 -0.0009612 0.0005338 -0.0009999 -0.0000633
2 0.0000016 0.9990701 0.0000645 0.9990701 0.0058507 0.0065467 0.0000176 0.0014072 0.0000362 -0.0004911
3 0.0008430 -0.0000271 0.0006858 -0.0000267 0.8301049 -0.4542580 0.0573213 0.1537485 0.2081647 -0.1715884
4 0.0000657 -0.0000041 0.0000313 -0.0000041 -0.0035778 0.3673304 0.8253447 0.3107013 0.2463187 -0.1611869
5 -0.0008455 0.0000212 -0.0005683 0.0000207 -0.3986063 -0.2257648 -0.2225525 0.0660553 0.5758768 -0.6397600
6 0.0002920 0.0000114 0.0007016 0.0000108 -0.3288310 -0.5360625 0.0914625 0.5746896 0.0978541 0.5092753
7 -0.0002382 -0.0000046 -0.0008246 -0.0000039 0.1983052 0.5063485 -0.3994935 0.1955460 0.5943019 0.3911685
8 -0.0011284 0.0000013 0.0000000 0.0000000 -0.0672373 -0.2528887 0.3130964 -0.7120071 0.4489870 0.3505837
11 12 13 14 15
1 0.0043045 0.0018006 -0.0001970 0.0005843 0.0004387
2 -0.0033186 -0.0045688 0.0004846 -0.0005466 -0.0003248
3 -0.8540343 0.4041263 0.1375492 -0.1662493 -0.2359598
4 0.0103932 -0.4838046 0.8046315 -0.2471383 -0.2372527
5 0.3905442 0.2861133 -0.1570689 -0.2636619 -0.8208282
6 0.3044815 0.5779160 0.3150891 -0.5228690 0.4512489
7 -0.1589156 -0.4321380 -0.4579261 -0.7539055 0.1031950
8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Change in CC3 energy from last iterated value -0.0000029674
Iter=17 L=4 resetting norm
SigmaSS, D(norm sigma)= 0.1638978197
FSD , D(norm sigma)= 0.0033892800
WamefSD, D(norm sigma)= -0.0524707842
WmnieSD, D(norm sigma)= -0.0158903309
WmaijDS, D(norm sigma)= 0.1284631515
WabejDS, D(norm sigma)= 0.0588810819
WnmjeDS, D(norm sigma)= 0.0022828386
WbmfeDS, D(norm sigma)= 0.0018911284
Fbe_FDD , D(norm sigma)= -0.1020160355
Fmj_DD, D(norm sigma)= 0.4143994970
WmnijDD, D(norm sigma)= 0.2497428586
WabefDD, D(norm sigma)= 0.2711162618
WmbejDD, D(norm sigma)= -0.9997596028
WmnefDD XAF, D(norm sigma)= 0.0006428207
WmnefDD XLI, D(norm sigma)= 0.0020886187
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0087100446
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0010913328
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001263617
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.1063381993
FSD , D(norm sigma)= 0.0017102051
WamefSD, D(norm sigma)= -0.0134536534
WmnieSD, D(norm sigma)= -0.0101594272
WmaijDS, D(norm sigma)= 0.0622364441
WabejDS, D(norm sigma)= 0.0312188613
WnmjeDS, D(norm sigma)= 0.0010871544
WbmfeDS, D(norm sigma)= 0.0009410712
Fbe_FDD , D(norm sigma)= 0.1009099602
Fmj_DD, D(norm sigma)= 0.7328001827
WmnijDD, D(norm sigma)= 0.4061307381
WabefDD, D(norm sigma)= 0.4075478915
WmbejDD, D(norm sigma)= -1.6394080177
WmnefDD XAF, D(norm sigma)= 0.0010486999
WmnefDD XLI, D(norm sigma)= 0.0034768350
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0276506636
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0003984027
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000218752
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2664400563
FSD , D(norm sigma)= 0.0010122385
WamefSD, D(norm sigma)= -0.0136476190
WmnieSD, D(norm sigma)= -0.0075745656
WmaijDS, D(norm sigma)= 0.0408785488
WabejDS, D(norm sigma)= 0.0106234500
WnmjeDS, D(norm sigma)= 0.0001439512
WbmfeDS, D(norm sigma)= 0.0002413456
Fbe_FDD , D(norm sigma)= 0.3751960619
Fmj_DD, D(norm sigma)= 0.7475318617
WmnijDD, D(norm sigma)= 0.3777762317
WabefDD, D(norm sigma)= 0.2107416797
WmbejDD, D(norm sigma)= -0.9540887714
WmnefDD XAF, D(norm sigma)= 0.0012720658
WmnefDD XLI, D(norm sigma)= 0.0002293474
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0332055396
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0002153318
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000178000
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.2828120272
FSD , D(norm sigma)= 0.0033082396
WamefSD, D(norm sigma)= -0.0054519676
WmnieSD, D(norm sigma)= -0.0379069577
WmaijDS, D(norm sigma)= 0.0762626185
WabejDS, D(norm sigma)= 0.0162835898
WnmjeDS, D(norm sigma)= 0.0004084637
WbmfeDS, D(norm sigma)= 0.0005340942
Fbe_FDD , D(norm sigma)= 0.1736828167
Fmj_DD, D(norm sigma)= 0.4672929143
WmnijDD, D(norm sigma)= 0.2474829659
WabefDD, D(norm sigma)= 0.1337844734
WmbejDD, D(norm sigma)= -0.6240237397
WmnefDD XAF, D(norm sigma)= 0.0006976120
WmnefDD XLI, D(norm sigma)= 0.0001319762
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0182764981
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0001175991
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0000292378
resetting norm
The G Matrix
0 1 2 3
0 0.116538158305247 -0.002062840952491 -0.000400232389235 0.000545903754762
1 0.000000016925238 0.164340667591547 -0.002223767225456 -0.000356024103646
2 -0.000000003560317 -0.000000004024722 0.765116121576366 0.322257846152005
3 -0.000000002039927 -0.000000002413713 0.322591734215839 0.471915239088184
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207127
1 -0.967577
2 -0.007726
3 0.003095
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000005013089
Norm of residual vector 1 after precondition 0.0000005013089
2 0.1643406668 3.01e-08 5.01e-07 N
Norm of residual vector af preconditioning 0.0000003566150
Iter=18 L=5 resetting norm
SigmaSS, D(norm sigma)= 0.2407375535
FSD , D(norm sigma)= 0.0003809752
WamefSD, D(norm sigma)= 0.0017298926
WmnieSD, D(norm sigma)= 0.0284400830
WmaijDS, D(norm sigma)= 0.0181710594
WabejDS, D(norm sigma)= 0.0027681150
WnmjeDS, D(norm sigma)= 0.0000897175
WbmfeDS, D(norm sigma)= 0.0000316479
Fbe_FDD , D(norm sigma)= 0.4042253056
Fmj_DD, D(norm sigma)= 0.9154342709
WmnijDD, D(norm sigma)= 0.4440227663
WabefDD, D(norm sigma)= 0.2291412917
WmbejDD, D(norm sigma)= -0.9819506023
WmnefDD XAF, D(norm sigma)= 0.0010435907
WmnefDD XLI, D(norm sigma)= 0.0003558420
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0432785525
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001704144
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000245780
resetting norm
The G Matrix
0 1 2 3 4
0 0.116538158305247 -0.002062840952491 -0.000400232389235 0.000545903754762 -0.000029362231885
1 0.000000016925238 0.164340667591547 -0.002223767225456 -0.000356024103646 0.000987346843716
2 -0.000000003560317 -0.000000004024722 0.765116121576366 0.322257846152005 0.325678470177500
3 -0.000000002039927 -0.000000002413713 0.322591734215839 0.471915239088184 0.149023649722979
4 0.000005600402173 0.000000695227350 0.325185814189992 0.148732152062302 1.051270429160128
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 0.207127
1 -0.967577
2 -0.006362
3 0.002855
4 0.001116
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000002605160
Norm of residual vector 1 after precondition 0.0000002605160
2 0.1643406653 -1.52e-09 2.61e-07 Y
Forcing restart to make sure new sigma vectors give same eigenvalue.
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5
1 1.0000000 0.0431133 0.0045210 0.0001026 0.0000568
2 -0.0000000 -0.9990702 0.0111318 -0.0042751 0.0005542
3 0.0000039 -0.0000004 -0.5732741 0.5804785 -0.5782819
4 -0.0000005 0.0000001 0.8151221 0.4757922 -0.3315293
5 -0.0000073 0.0000006 0.0823915 -0.6607936 -0.7454382
alpha_old
1 2 3 4
1 -1.0000000 0.0431133 0.0044453 -0.0000416
2 0.0000004 -0.9990702 0.0090405 -0.0025512
3 -0.0000000 -0.0000000 -0.5411129 0.8406744
4 -0.0000000 -0.0000000 0.8408896 0.5415349
alpha_tot
1 2 3 4 5
1 1.0000000 0.0431133 0.0045210 0.0001026 0.0000568
2 -0.0000000 -0.9990702 0.0111318 -0.0042751 0.0005542
3 0.0000039 -0.0000004 -0.5732741 0.5804785 -0.5782819
4 -0.0000005 0.0000001 0.8151221 0.4757922 -0.3315293
5 -0.0000073 0.0000006 0.0823915 -0.6607936 -0.7454382
Change in CC3 energy from last iterated value 0.0000000286
Setting old CC3 eigenvalue to 0.1643406653
Iter=19 L=2 resetting norm
SigmaSS, D(norm sigma)= 0.1638978657
FSD , D(norm sigma)= 0.0033892953
WamefSD, D(norm sigma)= -0.0524712037
WmnieSD, D(norm sigma)= -0.0158900336
WmaijDS, D(norm sigma)= 0.1284631290
WabejDS, D(norm sigma)= 0.0588811322
WnmjeDS, D(norm sigma)= 0.0022828503
WbmfeDS, D(norm sigma)= 0.0018911316
Fbe_FDD , D(norm sigma)= -0.1020164476
Fmj_DD, D(norm sigma)= 0.4143996925
WmnijDD, D(norm sigma)= 0.2497430839
WabefDD, D(norm sigma)= 0.2711158614
WmbejDD, D(norm sigma)= -0.9997592480
WmnefDD XAF, D(norm sigma)= 0.0006428452
WmnefDD XLI, D(norm sigma)= 0.0020886745
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0087100523
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0010913421
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= 0.0001263578
resetting norm
resetting norm
SigmaSS, D(norm sigma)= 0.1063382336
FSD , D(norm sigma)= 0.0017102028
WamefSD, D(norm sigma)= -0.0134536263
WmnieSD, D(norm sigma)= -0.0101594646
WmaijDS, D(norm sigma)= 0.0622364477
WabejDS, D(norm sigma)= 0.0312188523
WnmjeDS, D(norm sigma)= 0.0010871527
WbmfeDS, D(norm sigma)= 0.0009410706
Fbe_FDD , D(norm sigma)= 0.1009099104
Fmj_DD, D(norm sigma)= 0.7328001569
WmnijDD, D(norm sigma)= 0.4061307495
WabefDD, D(norm sigma)= 0.4075478266
WmbejDD, D(norm sigma)= -1.6394079259
WmnefDD XAF, D(norm sigma)= 0.0010487016
WmnefDD XLI, D(norm sigma)= 0.0034768423
<Psi|Hhat<T|(Uhat C2)c|0>|T>/(w-wt), D(norm sigma)= -0.0276506527
<Psi|Hhat<T|(Utilde T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0003984022
<Psi|H'<T|(Uhat T2)c|0>|T>/(w-wt), D(norm sigma)= -0.0000218749
resetting norm
The G Matrix
0 1
0 0.116538156659040 0.002062842635895
1 0.000000000163078 0.164340665031588
Root EOM Energy Delta E Res. Norm Conv?
Overlaps of Rs with EOM CCSD eigenvector:
0 -0.207127
1 0.967577
follow_root returning: 1
Norm of residual vector 1 before precondition 0.0000002605643
Norm of residual vector 1 after precondition 0.0000002605643
2 0.1643406650 -2.90e-10 2.61e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2
1 -1.0000000 -0.0431133
2 0.0000000 -0.9990702
alpha_old
1 2 3 4 5
1 1.0000000 0.0431133 0.0045210 0.0001026 0.0000568
2 -0.0000000 -0.9990702 0.0111318 -0.0042751 0.0005542
3 0.0000039 -0.0000004 -0.5732741 0.5804785 -0.5782819
4 -0.0000005 0.0000001 0.8151221 0.4757922 -0.3315293
5 -0.0000073 0.0000006 0.0823915 -0.6607936 -0.7454382
alpha_tot
1 2
1 -1.0000000 -0.0431133
2 0.0000000 -0.9990702
Copying root 2 to start of EOM_Cxxx files.
Change in CC3 energy from last iterated value -0.0000000003
Procedure converged for 1 root(s).
<R|R> = 1.0000000000000000
EOM CC3 R0 for root 0 = 0.00000000000
Final Energetic Summary for Converged Roots of Irrep A1
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 1 4.472 36068.6 0.1643406650 -38.2236051619
Largest components of excited wave function #1:
RIA alpha
2 2 -0.0387770569
2 1 0.0352302338
2 0 -0.0249114453
1 23 0.0248415572
2 6 -0.0238750962
Ria beta
1 23 -0.4112601981
1 24 0.3090350760
1 25 -0.0755061754
1 27 0.0732297366
1 26 0.0540907075
RIJAB alpha
2 1 17 16 0.0303212248
2 1 19 16 -0.0207261035
2 1 21 16 -0.0188521969
2 1 22 16 -0.0159848789
2 1 20 16 0.0158185794
Rijab beta
1 0 23 8 -0.0099223907
1 0 23 5 0.0092986989
1 0 16 15 0.0089193362
1 0 23 7 0.0084170287
1 0 23 6 -0.0082992944
RIjAb alpha,beta
2 1 16 16 0.6327726529
2 1 16 17 0.3571738633
2 1 17 16 -0.3076893873
2 1 17 17 -0.1478046889
2 1 20 16 -0.1159087845
Total # of sigma evaluations: 84
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:38:34 2008
user time = 21.71 seconds = 0.36 minutes
system time = 6.94 seconds = 0.12 minutes
total time = 29 seconds = 0.48 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:38:35 2008
Total PSI3 wall time 37 seconds = 0.62 minutes
******************************************************************************
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