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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:36:18 2008
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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 RHF EOM_CC2 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 18:36:18 2008
--------------
INPUT
--------------
LABEL = EOM-CC2/cc-pVDZ H2O
SHOWNORM = 0
PUREAM = 0
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 1.7007534
3 1.6502337 0.0000000 2.1122029
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 0.000000000000 0.000000000000
OXYGEN 0.000000000000 0.000000000000 1.700753389721
HYDROGEN 1.650233745496 0.000000000000 2.112202873710
-Rotational constants (cm-1) :
A = 30.67311 B = 16.62770 C = 10.78255
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN -1.340211960333 0.929903582084 0.000000000000
OXYGEN -0.000000000000 -0.117184758997 0.000000000000
HYDROGEN 1.340211960333 0.929903582084 0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 13.01000000 0.01968500)
( 1.96200000 0.13797700)
( 0.44460000 0.47814800)
( 0.12200000 0.50124000) )
(S ( 0.12200000 1.00000000) )
(P ( 0.72700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 31
Number of AO = 25
Number of SO = 24
Irrep Number of SO
----- ------------
1 11
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 -0.000000000000 -0.117184758997
HYDROGEN 0.000000000000 1.340211960333 0.929903582084
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 -1.340211960333 0.929903582084
OXYGEN 0.000000000000 -0.000000000000 -0.117184758997
HYDROGEN 0.000000000000 1.340211960333 0.929903582084
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 -0.709209678246 0.492083819402
OXYGEN 0.000000000000 -0.000000000000 -0.062011508391
HYDROGEN 0.000000000000 0.709209678246 0.492083819402
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
HYDROGEN 0.000000000000 -1.340211960333 0.929903582084
OXYGEN 0.000000000000 -0.000000000000 -0.117184758997
HYDROGEN 0.000000000000 1.340211960333 0.929903582084
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.780670853324
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9000000 0.0000000
3 1.4184194 0.9000000 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
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Wed Mar 12 18:36:18 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
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tstart called on augustus.chemistry.gatech.edu
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--------------------------------------------
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 = 4000000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = EOM-CC2/cc-pVDZ H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 24
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 11412 two-electron integrals to IWL file 33
******************************************************************************
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user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
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------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
I think the multiplicity is 1.
If this is wrong, please specify the MULTP keyword
label = EOM-CC2/cc-pVDZ H2O
wfn = EOM_CC2
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.7806708533239
first run, so defaulting to core-hamiltonian guess
level shift = 0.100000
level shifting will stop after 10 cycles
diis scale factor = 1.000000
iterations before extrapolation = 0
6 error matrices will be kept
keeping integrals in 92528 bytes of core
The lowest eigenvalue of the overlap matrix was 1.647229e-02
Using core guess to determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 1 1
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 5210 integrals to file92
iter total energy delta E delta P diiser
1 -68.7814154122 7.856209e+01 0.000000e+00 0.000000e+00
2 -71.2570545135 2.475639e+00 2.191740e-01 9.938755e-01
3 -75.9683937738 4.711339e+00 1.102537e-01 1.003176e+00
4 -76.0176379020 4.924413e-02 7.273461e-03 8.984994e-02
5 -76.0216677420 4.029840e-03 2.372219e-03 3.027828e-02
6 -76.0217057840 3.804197e-05 2.304589e-04 2.643135e-03
7 -76.0217094753 3.691327e-06 6.526616e-05 1.562989e-03
8 -76.0217097155 2.402331e-07 2.050871e-05 3.879561e-04
9 -76.0217097165 9.541026e-10 1.640783e-06 1.376333e-05
10 -76.0217097165 4.735057e-11 2.531131e-07 2.618984e-06
11 -76.0217097166 3.325340e-12 7.249152e-08 7.441727e-07
12 -76.0217097166 9.947598e-14 1.275500e-08 1.043731e-07
13 -76.0217097166 2.842171e-14 2.349989e-09 1.614258e-08
14 -76.0217097166 -1.421085e-14 3.306745e-10 2.923963e-09
15 -76.0217097166 -1.421085e-14 6.139565e-11 6.094589e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.540311 2A1 -1.368599 1B2 -0.730278
3A1 -0.578351 1B1 -0.498029
Unoccupied orbitals
4A1 0.194413 2B2 0.263875 3B2 0.831607
5A1 0.914881 6A1 1.159565 2B1 1.197741
4B2 1.251838 7A1 1.433606 1A2 1.494790
3B1 1.686267 8A1 1.856647 5B2 2.005229
6B2 2.592530 9A1 2.645351 4B1 3.340977
2A2 3.395191 10A1 3.588460 11A1 3.929927
7B2 4.217613
* SCF total energy = -76.021709716551
kinetic energy = 76.236726452845
nuc. attr. energy = -200.410350684894
elec. rep. energy = 48.151914515498
potential energy = -152.258436169396
virial theorem = 2.002828359650
wavefunction norm = 1.000000000000
******************************************************************************
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Wed Mar 12 18:36:18 2008
user time = 0.01 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
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Wed Mar 12 18:36:19 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = EOM_CC2
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = RHF
Derivative = None
Delete TEI File = Yes
Memory (Mbytes) = 32.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 24
Number of MOs = 24
Number of active MOs = 24
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.78067085332389
SCF energy (chkpt) = -76.02170971655130
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
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user time = 0.02 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
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**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = EOM_CC2
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 32.0
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 = 24
Number of active MOs = 24
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.78067085332389
SCF energy (chkpt) = -76.02170971655130
Size of irrep 0 of <ab|cd> integrals: 0.013 (MW) / 0.102 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.012 (MW) / 0.093 (MB)
Total: 0.034 (MW) / 0.274 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.004 (MW) / 0.030 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.024 (MB)
Total: 0.009 (MW) / 0.073 (MB)
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.010 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.003 (MB)
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.005 (MB)
Total: 0.002 (MW) / 0.020 (MB)
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: B <ab|cd> 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
One-electron energy = -124.17362423204897
Two-electron (AA) energy = 14.66489803967701
Two-electron (BB) energy = 14.66489803967701
Two-electron (AB) energy = 23.70634562249674
Two-electron energy = 38.37124366217375
Frozen-core energy (transqt) = 0.00000000000000
Reference energy = -76.02170971655134
******************************************************************************
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user time = 0.02 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
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Wed Mar 12 18:36:19 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 9.780670853323889
SCF energy (chkpt) = -76.021709716551300
Reference energy (file100) = -76.021709716551342
Input parameters:
-----------------
Wave function = EOM_CC2
Reference wfn = RHF
Memory (Mbytes) = 32.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LOW
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
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.200137192068569 0.000e+00 0.000000 0.000000 0.000000
1 -0.200129976134818 1.132e-02 0.003581 0.007890 0.007890
2 -0.200769720824454 2.835e-03 0.004279 0.009388 0.009388
3 -0.200833646138275 9.064e-04 0.004575 0.009962 0.009962
4 -0.200822324455300 2.564e-04 0.004611 0.009977 0.009977
5 -0.200823082060652 8.748e-05 0.004628 0.009980 0.009980
6 -0.200823552089405 1.593e-05 0.004628 0.009972 0.009972
7 -0.200823539701433 2.987e-06 0.004629 0.009971 0.009971
8 -0.200823539524662 6.376e-07 0.004628 0.009971 0.009971
9 -0.200823540755784 1.052e-07 0.004628 0.009971 0.009971
10 -0.200823541084538 2.014e-08 0.004628 0.009971 0.009971
Iterations converged.
Largest TIA Amplitudes:
4 13 -0.0066725184
4 17 -0.0065339310
2 0 -0.0059782658
2 5 0.0043114701
1 0 0.0036088631
4 15 -0.0034033841
1 2 0.0033053488
3 11 -0.0030153676
3 10 0.0028450488
2 3 -0.0026848381
Largest TIjAb Amplitudes:
3 3 10 10 -0.0463827508
2 2 2 2 -0.0315831462
4 4 14 14 -0.0290398846
2 3 2 10 -0.0284154727
3 2 10 2 -0.0284154727
3 4 10 15 -0.0234083883
4 3 15 10 -0.0234083883
4 4 13 13 -0.0228449279
4 4 1 1 -0.0222532969
2 2 14 14 -0.0219525169
SCF energy (chkpt) = -76.021709716551300
Reference energy (file100) = -76.021709716551342
MP2 correlation energy = -0.200137192068569
* MP2 total energy = -76.221846908619909
CC2 correlation energy = -0.200823541084538
* CC2 total energy = -76.222533257635874
******************************************************************************
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user time = 0.15 seconds = 0.00 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
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**************************
* *
* CCHBAR *
* *
**************************
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system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
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**********************************************************
* CCEOM: An Equation of Motion Coupled Cluster Program *
**********************************************************
Nuclear Rep. energy (chkpt) = 9.780670853323889
SCF energy (chkpt) = -76.021709716551300
Reference energy (file100) = -76.021709716551342
CC2 energy (file100) = -0.200823541084538
Input parameters:
-----------------
Reference wfn = RHF
Reference EOM wfn= RHF
Memory (Mbytes) = 32.0
AO Basis = No
ABCD = NEW
Cache Level = 2
Cache Type = LRU
Num. of threads = 1
Local CC = No
CCEOM parameters:
-----------------
States sought per irrep = A1 2, A2 2, B1 2, B2 2,
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
Fae dot Fae total 103.6327512695
Fmi dot Fmi total 425.3964699996
Fme dot Fme total 0.0000070512
WMBIJ dot WMBIJ total 0.0000000000
Wmbij dot Wmbij total 0.0000000000
WMbIj dot WMbIj total 0.0000000000
WmBiJ dot WmBiJ total 0.0000000000
Symmetry of ground state: A1
Symmetry of excited state: A1
Symmetry of right eigenvector: A1
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) 0.000128192662546 -0.000081280219451 0.000045536508007 0.000029062860205 0.000145700560488 -0.000024292286319 -0.000096352080280 0.000047469518733
1 ( 1) 0.004997928750014 -0.005976473838830 0.005271146286161 0.004271391755435 0.004998349059150 0.004059965389796 0.000822825468982 -0.001665399544882
2 ( 2) 0.702223129351310 -0.057541469708258 0.000124313269713 0.017671755877082 0.024182270827795 0.012388597991308 0.002426992683065 -0.000814373014434
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) 0.026663994553727 -0.003633045835740 -0.003115018194973
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.033767424135613 -0.017547524582445 0.013021793146529 -0.000912809916559 0.001878555493573 -0.002622507595299
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) -0.000134006230056 0.000045851291798 -0.000056528819729 -0.000090654210159 -0.000122687530098 0.000045503861107 -0.000114185910394 0.000134922217473
1 ( 1) 0.007507202779897 0.007018089048136 -0.000487318891876 -0.010647363306112 -0.011825263479368 -0.009019695089441 0.002306814484651 -0.000812181425238
2 ( 2) -0.034873726588072 -0.043921877916606 -0.060446031779385 0.002086305144123 -0.012985725154647 0.005972562732632 -0.000918079916396 -0.002065791208010
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) -0.083842228686009 0.011252533816710 -0.000856179738104
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.694778849120708 -0.042849820516988 0.028602369289707 -0.002302304494255 0.002585885440932 0.000162006734359
resetting norm
Iter=1 L=2 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1
0 0.522277485915289 0.000235374084985
1 -0.000000000000000 0.778039547653778
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.5484024112903
Norm of residual vector 0 after precondition 0.5484024112903
1 0.5222774859 5.22e-01 5.48e-01 N
Norm of residual vector af preconditioning 0.2147463126162
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.4966710622184
Norm of residual vector 1 after precondition 0.4966710622184
2 0.7780395477 7.78e-01 4.97e-01 N
Norm of residual vector af preconditioning 0.1982389175045
Norm of final new C in schmidt_add(): 1.000000000000004
Iter=2 L=4 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0309008216099
Norm of residual vector 0 after precondition 0.0309008216099
1 0.4143079738 -1.08e-01 3.09e-02 N
Norm of residual vector af preconditioning 0.0213245733610
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0212181302948
Norm of residual vector 1 after precondition 0.0212181302948
2 0.6889967523 -8.90e-02 2.12e-02 N
Norm of residual vector af preconditioning 0.0168556193387
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=3 L=6 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
5
0 -0.004891920619079
1 -0.027470331658801
2 -0.040904163708275
3 -0.233819507031717
4 0.106071632924952
5 1.621609909944119
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0170092129874
Norm of residual vector 0 after precondition 0.0170092129874
1 0.4134065183 -9.01e-04 1.70e-02 N
Norm of residual vector af preconditioning 0.0051862617695
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0137736808853
Norm of residual vector 1 after precondition 0.0137736808853
2 0.6884605551 -5.36e-04 1.38e-02 N
Norm of residual vector af preconditioning 0.0046197920646
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=4 L=8 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
5 6 7
0 -0.004891920619079 0.001650152917066 0.019686932876526
1 -0.027470331658801 -0.014629816641899 -0.006567491037535
2 -0.040904163708275 0.009048995539589 0.087600883887418
3 -0.233819507031717 -0.074471749917656 -0.055995563565626
4 0.106071632924952 -0.567878370789476 0.064070304849441
5 1.621609909944119 -0.009782943232516 0.636216693850959
6 -0.009379002887750 3.266003984901701 0.058621453550699
7 0.638005841460463 0.057366219976208 3.055433603961442
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0022280361121
Norm of residual vector 0 after precondition 0.0022280361121
1 0.4133008909 -1.06e-04 2.23e-03 N
Norm of residual vector af preconditioning 0.0009245182558
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0023996443127
Norm of residual vector 1 after precondition 0.0023996443127
2 0.6883933330 -6.72e-05 2.40e-03 N
Norm of residual vector af preconditioning 0.0011486906783
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=5 L=10 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
8 0.029146939805865 -0.014458290222287 0.172240755701938 -0.068682251473299 -0.266277982731012
9 0.007255862945010 0.021514039207656 0.034961395825497 0.129473598680677 0.038204685494113
5 6 7 8 9
0 -0.004891920619079 0.001650152917066 0.019686932876526 0.026710363860190 0.006579459744462
1 -0.027470331658801 -0.014629816641899 -0.006567491037535 -0.011726474408293 0.022699887880577
2 -0.040904163708275 0.009048995539589 0.087600883887418 0.172560374654312 0.034466059850271
3 -0.233819507031717 -0.074471749917656 -0.055995563565626 -0.069255673447423 0.130255004415485
4 0.106071632924952 -0.567878370789476 0.064070304849441 -0.267293597657493 0.037380462802602
5 1.621609909944119 -0.009782943232516 0.636216693850959 -0.149729278251186 -0.147772248935059
6 -0.009379002887750 3.266003984901701 0.058621453550699 -0.321429891440999 -0.266625246833039
7 0.638005841460463 0.057366219976208 3.055433603961442 0.162607242199035 0.778788842856009
8 -0.147681405764684 -0.321227598633700 0.163526918306419 2.376835559833133 0.183735730893973
9 -0.144755718225512 -0.267201307465659 0.779760571373421 0.184011734866373 2.529821044388804
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0004956648409
Norm of residual vector 0 after precondition 0.0004956648409
1 0.4132998937 -9.97e-07 4.96e-04 N
Norm of residual vector af preconditioning 0.0001488918988
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0007653775571
Norm of residual vector 1 after precondition 0.0007653775571
2 0.6883913411 -1.99e-06 7.65e-04 N
Norm of residual vector af preconditioning 0.0002574489573
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=6 L=12 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
8 0.029146939805865 -0.014458290222287 0.172240755701938 -0.068682251473299 -0.266277982731012
9 0.007255862945010 0.021514039207656 0.034961395825497 0.129473598680677 0.038204685494113
10 -0.010631284339108 -0.009974425340000 -0.056993265152577 -0.063705488856828 0.127739935151603
11 -0.036612643936868 -0.037851626798806 -0.175143534790641 -0.216459927451392 0.037938878105445
5 6 7 8 9
0 -0.004891920619079 0.001650152917066 0.019686932876526 0.026710363860190 0.006579459744462
1 -0.027470331658801 -0.014629816641899 -0.006567491037535 -0.011726474408293 0.022699887880577
2 -0.040904163708275 0.009048995539589 0.087600883887418 0.172560374654312 0.034466059850271
3 -0.233819507031717 -0.074471749917656 -0.055995563565626 -0.069255673447423 0.130255004415485
4 0.106071632924952 -0.567878370789476 0.064070304849441 -0.267293597657493 0.037380462802602
5 1.621609909944119 -0.009782943232516 0.636216693850959 -0.149729278251186 -0.147772248935059
6 -0.009379002887750 3.266003984901701 0.058621453550699 -0.321429891440999 -0.266625246833039
7 0.638005841460463 0.057366219976208 3.055433603961442 0.162607242199035 0.778788842856009
8 -0.147681405764684 -0.321227598633700 0.163526918306419 2.376835559833133 0.183735730893973
9 -0.144755718225512 -0.267201307465659 0.779760571373421 0.184011734866373 2.529821044388804
10 0.220494073196814 -0.365855908130487 0.387973771894661 -0.307553905873557 0.079855478363707
11 0.285568851131134 0.096649309743370 0.094665591469816 0.043837057164970 -1.077827670502414
10 11
0 -0.008960272436435 -0.035995987038322
1 -0.012084597617874 -0.039793909088275
2 -0.056806473344023 -0.175085033489874
3 -0.064250911738953 -0.216530296471204
4 0.128306197759056 0.038268519903091
5 0.221891999717916 0.287262872217944
6 -0.366387671887969 0.096366319631509
7 0.386816345943855 0.094344311849689
8 -0.308000750941845 0.043556123999831
9 0.078468175235921 -1.078536264309997
10 3.243333517916694 -0.420353952069511
11 -0.420536394202764 3.310145040590942
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000677864791
Norm of residual vector 0 after precondition 0.0000677864791
1 0.4132995931 -3.01e-07 6.78e-05 N
Norm of residual vector af preconditioning 0.0000259593574
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0001780679752
Norm of residual vector 1 after precondition 0.0001780679752
2 0.6883917432 4.02e-07 1.78e-04 N
Norm of residual vector af preconditioning 0.0000809192572
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=7 L=14 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
8 0.029146939805865 -0.014458290222287 0.172240755701938 -0.068682251473299 -0.266277982731012
9 0.007255862945010 0.021514039207656 0.034961395825497 0.129473598680677 0.038204685494113
10 -0.010631284339108 -0.009974425340000 -0.056993265152577 -0.063705488856828 0.127739935151603
11 -0.036612643936868 -0.037851626798806 -0.175143534790641 -0.216459927451392 0.037938878105445
12 0.020418986344391 -0.018186142721811 0.097339622323143 -0.087142073353150 -0.023753014015867
13 0.042874147448038 0.009077380484968 0.202231397671586 0.051487521663042 0.004180653525719
5 6 7 8 9
0 -0.004891920619079 0.001650152917066 0.019686932876526 0.026710363860190 0.006579459744462
1 -0.027470331658801 -0.014629816641899 -0.006567491037535 -0.011726474408293 0.022699887880577
2 -0.040904163708275 0.009048995539589 0.087600883887418 0.172560374654312 0.034466059850271
3 -0.233819507031717 -0.074471749917656 -0.055995563565626 -0.069255673447423 0.130255004415485
4 0.106071632924952 -0.567878370789476 0.064070304849441 -0.267293597657493 0.037380462802602
5 1.621609909944119 -0.009782943232516 0.636216693850959 -0.149729278251186 -0.147772248935059
6 -0.009379002887750 3.266003984901701 0.058621453550699 -0.321429891440999 -0.266625246833039
7 0.638005841460463 0.057366219976208 3.055433603961442 0.162607242199035 0.778788842856009
8 -0.147681405764684 -0.321227598633700 0.163526918306419 2.376835559833133 0.183735730893973
9 -0.144755718225512 -0.267201307465659 0.779760571373421 0.184011734866373 2.529821044388804
10 0.220494073196814 -0.365855908130487 0.387973771894661 -0.307553905873557 0.079855478363707
11 0.285568851131134 0.096649309743370 0.094665591469816 0.043837057164970 -1.077827670502414
12 0.055697719802490 -0.072539244053171 0.323058100922741 0.219636118572468 0.298590830167587
13 -0.061776489440993 -0.292000993021819 -0.441014331936367 0.004133564618704 -0.605574769795023
10 11 12 13
0 -0.008960272436435 -0.035995987038322 0.020870662963243 0.043182651194783
1 -0.012084597617874 -0.039793909088275 -0.019627122947188 0.009640198558831
2 -0.056806473344023 -0.175085033489874 0.097951811090846 0.202049432815711
3 -0.064250911738953 -0.216530296471204 -0.087590388040089 0.051765541803997
4 0.128306197759056 0.038268519903091 -0.023723178129256 0.003558381101710
5 0.221891999717916 0.287262872217944 0.055819515608998 -0.061231443950623
6 -0.366387671887969 0.096366319631509 -0.073260256023108 -0.291372267347794
7 0.386816345943855 0.094344311849689 0.322308784010004 -0.439201000139174
8 -0.308000750941845 0.043556123999831 0.218861048639981 0.006115370527497
9 0.078468175235921 -1.078536264309997 0.297603757285191 -0.604550204308997
10 3.243333517916694 -0.420353952069511 0.932459859414272 0.405993706898981
11 -0.420536394202764 3.310145040590942 0.050630908753195 -0.335266317085789
12 0.932895186103091 0.050637414867002 2.534696276178736 0.269970492880477
13 0.406916661860671 -0.334925628502952 0.269853045675412 3.323758353157333
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000185539411
Norm of residual vector 0 after precondition 0.0000185539411
1 0.4132995948 1.70e-09 1.86e-05 N
Norm of residual vector af preconditioning 0.0000058235369
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0000450106791
Norm of residual vector 1 after precondition 0.0000450106791
2 0.6883916235 -1.20e-07 4.50e-05 N
Norm of residual vector af preconditioning 0.0000181250416
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=8 L=16 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
8 0.029146939805865 -0.014458290222287 0.172240755701938 -0.068682251473299 -0.266277982731012
9 0.007255862945010 0.021514039207656 0.034961395825497 0.129473598680677 0.038204685494113
10 -0.010631284339108 -0.009974425340000 -0.056993265152577 -0.063705488856828 0.127739935151603
11 -0.036612643936868 -0.037851626798806 -0.175143534790641 -0.216459927451392 0.037938878105445
12 0.020418986344391 -0.018186142721811 0.097339622323143 -0.087142073353150 -0.023753014015867
13 0.042874147448038 0.009077380484968 0.202231397671586 0.051487521663042 0.004180653525719
14 0.024644612082057 0.014968627528196 0.105753486348091 0.091326376394953 0.090785997303496
15 -0.031374153550760 0.033261508837777 -0.141376815719392 0.154573829316256 -0.030020324428809
5 6 7 8 9
0 -0.004891920619079 0.001650152917066 0.019686932876526 0.026710363860190 0.006579459744462
1 -0.027470331658801 -0.014629816641899 -0.006567491037535 -0.011726474408293 0.022699887880577
2 -0.040904163708275 0.009048995539589 0.087600883887418 0.172560374654312 0.034466059850271
3 -0.233819507031717 -0.074471749917656 -0.055995563565626 -0.069255673447423 0.130255004415485
4 0.106071632924952 -0.567878370789476 0.064070304849441 -0.267293597657493 0.037380462802602
5 1.621609909944119 -0.009782943232516 0.636216693850959 -0.149729278251186 -0.147772248935059
6 -0.009379002887750 3.266003984901701 0.058621453550699 -0.321429891440999 -0.266625246833039
7 0.638005841460463 0.057366219976208 3.055433603961442 0.162607242199035 0.778788842856009
8 -0.147681405764684 -0.321227598633700 0.163526918306419 2.376835559833133 0.183735730893973
9 -0.144755718225512 -0.267201307465659 0.779760571373421 0.184011734866373 2.529821044388804
10 0.220494073196814 -0.365855908130487 0.387973771894661 -0.307553905873557 0.079855478363707
11 0.285568851131134 0.096649309743370 0.094665591469816 0.043837057164970 -1.077827670502414
12 0.055697719802490 -0.072539244053171 0.323058100922741 0.219636118572468 0.298590830167587
13 -0.061776489440993 -0.292000993021819 -0.441014331936367 0.004133564618704 -0.605574769795023
14 -0.092454191245813 -0.283037266703044 -0.061789442751294 0.164199937479619 0.147974375088441
15 0.001951733854277 0.105524831779811 0.107202333255972 0.117764763497572 0.220561800821720
10 11 12 13 14
0 -0.008960272436435 -0.035995987038322 0.020870662963243 0.043182651194783 0.026566458799069
1 -0.012084597617874 -0.039793909088275 -0.019627122947188 0.009640198558831 0.013543792038938
2 -0.056806473344023 -0.175085033489874 0.097951811090846 0.202049432815711 0.105376258569599
3 -0.064250911738953 -0.216530296471204 -0.087590388040089 0.051765541803997 0.091391137886766
4 0.128306197759056 0.038268519903091 -0.023723178129256 0.003558381101710 0.090692121991804
5 0.221891999717916 0.287262872217944 0.055819515608998 -0.061231443950623 -0.091468127671817
6 -0.366387671887969 0.096366319631509 -0.073260256023108 -0.291372267347794 -0.283137794256293
7 0.386816345943855 0.094344311849689 0.322308784010004 -0.439201000139174 -0.061072453838149
8 -0.308000750941845 0.043556123999831 0.218861048639981 0.006115370527497 0.165186872558108
9 0.078468175235921 -1.078536264309997 0.297603757285191 -0.604550204308997 0.148498486640633
10 3.243333517916694 -0.420353952069511 0.932459859414272 0.405993706898981 -0.125094588339249
11 -0.420536394202764 3.310145040590942 0.050630908753195 -0.335266317085789 0.095848622278986
12 0.932895186103091 0.050637414867002 2.534696276178736 0.269970492880477 0.960732947690996
13 0.406916661860671 -0.334925628502952 0.269853045675412 3.323758353157333 -0.046290430054936
14 -0.124259161518736 0.096186108525611 0.961248809830055 -0.048079856994524 3.484230619974687
15 0.010817423205530 0.130750388933287 0.276673698877971 -0.910240238479686 -0.099470708139074
15
0 -0.030452487825358
1 0.032470518991994
2 -0.141113685039850
3 0.154351972204629
4 -0.029920361362644
5 0.003614873186148
6 0.105451098210766
7 0.108898666353678
8 0.119622379491051
9 0.220897101593788
10 0.008020432084416
11 0.129661104552877
12 0.276051173308469
13 -0.908685554621072
14 -0.100648632383987
15 2.866606883939317
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000036327679
Norm of residual vector 0 after precondition 0.0000036327679
1 0.4132995800 -1.48e-08 3.63e-06 N
Norm of residual vector af preconditioning 0.0000013834622
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0000142002467
Norm of residual vector 1 after precondition 0.0000142002467
2 0.6883916406 1.72e-08 1.42e-05 N
Norm of residual vector af preconditioning 0.0000069163132
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=9 L=18 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
8 0.029146939805865 -0.014458290222287 0.172240755701938 -0.068682251473299 -0.266277982731012
9 0.007255862945010 0.021514039207656 0.034961395825497 0.129473598680677 0.038204685494113
10 -0.010631284339108 -0.009974425340000 -0.056993265152577 -0.063705488856828 0.127739935151603
11 -0.036612643936868 -0.037851626798806 -0.175143534790641 -0.216459927451392 0.037938878105445
12 0.020418986344391 -0.018186142721811 0.097339622323143 -0.087142073353150 -0.023753014015867
13 0.042874147448038 0.009077380484968 0.202231397671586 0.051487521663042 0.004180653525719
14 0.024644612082057 0.014968627528196 0.105753486348091 0.091326376394953 0.090785997303496
15 -0.031374153550760 0.033261508837777 -0.141376815719392 0.154573829316256 -0.030020324428809
16 -0.008678974756782 -0.069552338246411 -0.035977260832876 -0.348697456216293 -0.011914085189744
17 0.030190576427546 0.031633316028976 0.138616046306935 0.160979011907657 0.009916207098925
5 6 7 8 9
0 -0.004891920619079 0.001650152917066 0.019686932876526 0.026710363860190 0.006579459744462
1 -0.027470331658801 -0.014629816641899 -0.006567491037535 -0.011726474408293 0.022699887880577
2 -0.040904163708275 0.009048995539589 0.087600883887418 0.172560374654312 0.034466059850271
3 -0.233819507031717 -0.074471749917656 -0.055995563565626 -0.069255673447423 0.130255004415485
4 0.106071632924952 -0.567878370789476 0.064070304849441 -0.267293597657493 0.037380462802602
5 1.621609909944119 -0.009782943232516 0.636216693850959 -0.149729278251186 -0.147772248935059
6 -0.009379002887750 3.266003984901701 0.058621453550699 -0.321429891440999 -0.266625246833039
7 0.638005841460463 0.057366219976208 3.055433603961442 0.162607242199035 0.778788842856009
8 -0.147681405764684 -0.321227598633700 0.163526918306419 2.376835559833133 0.183735730893973
9 -0.144755718225512 -0.267201307465659 0.779760571373421 0.184011734866373 2.529821044388804
10 0.220494073196814 -0.365855908130487 0.387973771894661 -0.307553905873557 0.079855478363707
11 0.285568851131134 0.096649309743370 0.094665591469816 0.043837057164970 -1.077827670502414
12 0.055697719802490 -0.072539244053171 0.323058100922741 0.219636118572468 0.298590830167587
13 -0.061776489440993 -0.292000993021819 -0.441014331936367 0.004133564618704 -0.605574769795023
14 -0.092454191245813 -0.283037266703044 -0.061789442751294 0.164199937479619 0.147974375088441
15 0.001951733854277 0.105524831779811 0.107202333255972 0.117764763497572 0.220561800821720
16 -0.015291621153569 -0.099306945647860 -0.283269169151160 -0.036649615550773 -0.165292169934436
17 0.024149338573450 -0.102626390256136 0.114259176829138 0.141624800977762 0.102261680769142
10 11 12 13 14
0 -0.008960272436435 -0.035995987038322 0.020870662963243 0.043182651194783 0.026566458799069
1 -0.012084597617874 -0.039793909088275 -0.019627122947188 0.009640198558831 0.013543792038938
2 -0.056806473344023 -0.175085033489874 0.097951811090846 0.202049432815711 0.105376258569599
3 -0.064250911738953 -0.216530296471204 -0.087590388040089 0.051765541803997 0.091391137886766
4 0.128306197759056 0.038268519903091 -0.023723178129256 0.003558381101710 0.090692121991804
5 0.221891999717916 0.287262872217944 0.055819515608998 -0.061231443950623 -0.091468127671817
6 -0.366387671887969 0.096366319631509 -0.073260256023108 -0.291372267347794 -0.283137794256293
7 0.386816345943855 0.094344311849689 0.322308784010004 -0.439201000139174 -0.061072453838149
8 -0.308000750941845 0.043556123999831 0.218861048639981 0.006115370527497 0.165186872558108
9 0.078468175235921 -1.078536264309997 0.297603757285191 -0.604550204308997 0.148498486640633
10 3.243333517916694 -0.420353952069511 0.932459859414272 0.405993706898981 -0.125094588339249
11 -0.420536394202764 3.310145040590942 0.050630908753195 -0.335266317085789 0.095848622278986
12 0.932895186103091 0.050637414867002 2.534696276178736 0.269970492880477 0.960732947690996
13 0.406916661860671 -0.334925628502952 0.269853045675412 3.323758353157333 -0.046290430054936
14 -0.124259161518736 0.096186108525611 0.961248809830055 -0.048079856994524 3.484230619974687
15 0.010817423205530 0.130750388933287 0.276673698877971 -0.910240238479686 -0.099470708139074
16 0.326023244340663 0.154827590992028 0.441559593698154 -0.013399955220239 -0.416968896581633
17 0.054831038871322 -0.068215461877716 0.094764330167743 0.002695363220886 -0.114978719979974
15 16 17
0 -0.030452487825358 -0.008604504492827 0.031197319947695
1 0.032470518991994 -0.070499582716752 0.031815418890520
2 -0.141113685039850 -0.036348808903915 0.138519692907894
3 0.154351972204629 -0.348242853868142 0.160953608474548
4 -0.029920361362644 -0.012536895052174 0.010529542590916
5 0.003614873186148 -0.014966102295404 0.024147734169069
6 0.105451098210766 -0.099266658832236 -0.102829087016090
7 0.108898666353678 -0.282316730149083 0.114154619577168
8 0.119622379491051 -0.036079083591473 0.141472537644937
9 0.220897101593788 -0.164825926994332 0.102283046687168
10 0.008020432084416 0.324714972116771 0.054731660079911
11 0.129661104552877 0.154758897995802 -0.068361592099832
12 0.276051173308469 0.441418831181166 0.094923355366583
13 -0.908685554621072 -0.012899660001788 0.002382439763664
14 -0.100648632383987 -0.417174131253015 -0.114881166591239
15 2.866606883939317 -0.364278103087806 0.738849963876802
16 -0.363230721394512 3.081265166817166 0.161418224527133
17 0.739113910431426 0.161377730805580 2.963759987331897
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000006639911
Norm of residual vector 0 after precondition 0.0000006639911
1 0.4132995790 -9.50e-10 6.64e-07 Y
Norm of residual vector 1 before precondition 0.0000036457463
Norm of residual vector 1 after precondition 0.0000036457463
2 0.6883916423 1.70e-09 3.65e-06 N
Norm of residual vector af preconditioning 0.0000010137042
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=10 L=19 resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.522277485915289 0.000235374084985 0.497093202014582 0.019677224543851 -0.008956155227605
1 -0.000000000000000 0.778039547653778 -0.002834213768710 0.440285865803425 0.001109538353012
2 0.497197738770959 -0.003217997921920 2.703457231166779 0.089793350388655 -0.186916121275512
3 0.019285621814756 0.440589798675715 0.089793349973920 2.872843157676981 0.045306705693775
4 -0.010678430405892 0.000944291796024 -0.185256236211450 0.045551009246131 1.420790332507062
5 -0.005864542158423 -0.030107066524747 -0.040207044508583 -0.232538805869520 0.105713808860409
6 0.000811568774780 -0.015090970720578 0.009053545071310 -0.074415144879845 -0.567813979043240
7 0.021147213345045 -0.009202462359221 0.087921708150912 -0.056722796820232 0.064244559616613
8 0.029146939805865 -0.014458290222287 0.172240755701938 -0.068682251473299 -0.266277982731012
9 0.007255862945010 0.021514039207656 0.034961395825497 0.129473598680677 0.038204685494113
10 -0.010631284339108 -0.009974425340000 -0.056993265152577 -0.063705488856828 0.127739935151603
11 -0.036612643936868 -0.037851626798806 -0.175143534790641 -0.216459927451392 0.037938878105445
12 0.020418986344391 -0.018186142721811 0.097339622323143 -0.087142073353150 -0.023753014015867
13 0.042874147448038 0.009077380484968 0.202231397671586 0.051487521663042 0.004180653525719
14 0.024644612082057 0.014968627528196 0.105753486348091 0.091326376394953 0.090785997303496
15 -0.031374153550760 0.033261508837777 -0.141376815719392 0.154573829316256 -0.030020324428809
16 -0.008678974756782 -0.069552338246411 -0.035977260832876 -0.348697456216293 -0.011914085189744
17 0.030190576427546 0.031633316028976 0.138616046306935 0.160979011907657 0.009916207098925
18 -0.018231652958400 0.037905818092384 -0.086989759747296 0.184751188445788 0.011350825537108
5 6 7 8 9
0 -0.004891920619079 0.001650152917066 0.019686932876526 0.026710363860190 0.006579459744462
1 -0.027470331658801 -0.014629816641899 -0.006567491037535 -0.011726474408293 0.022699887880577
2 -0.040904163708275 0.009048995539589 0.087600883887418 0.172560374654312 0.034466059850271
3 -0.233819507031717 -0.074471749917656 -0.055995563565626 -0.069255673447423 0.130255004415485
4 0.106071632924952 -0.567878370789476 0.064070304849441 -0.267293597657493 0.037380462802602
5 1.621609909944119 -0.009782943232516 0.636216693850959 -0.149729278251186 -0.147772248935059
6 -0.009379002887750 3.266003984901701 0.058621453550699 -0.321429891440999 -0.266625246833039
7 0.638005841460463 0.057366219976208 3.055433603961442 0.162607242199035 0.778788842856009
8 -0.147681405764684 -0.321227598633700 0.163526918306419 2.376835559833133 0.183735730893973
9 -0.144755718225512 -0.267201307465659 0.779760571373421 0.184011734866373 2.529821044388804
10 0.220494073196814 -0.365855908130487 0.387973771894661 -0.307553905873557 0.079855478363707
11 0.285568851131134 0.096649309743370 0.094665591469816 0.043837057164970 -1.077827670502414
12 0.055697719802490 -0.072539244053171 0.323058100922741 0.219636118572468 0.298590830167587
13 -0.061776489440993 -0.292000993021819 -0.441014331936367 0.004133564618704 -0.605574769795023
14 -0.092454191245813 -0.283037266703044 -0.061789442751294 0.164199937479619 0.147974375088441
15 0.001951733854277 0.105524831779811 0.107202333255972 0.117764763497572 0.220561800821720
16 -0.015291621153569 -0.099306945647860 -0.283269169151160 -0.036649615550773 -0.165292169934436
17 0.024149338573450 -0.102626390256136 0.114259176829138 0.141624800977762 0.102261680769142
18 -0.004747155328719 0.109296179847358 0.023793606092809 -0.116170500464500 -0.101931810586526
10 11 12 13 14
0 -0.008960272436435 -0.035995987038322 0.020870662963243 0.043182651194783 0.026566458799069
1 -0.012084597617874 -0.039793909088275 -0.019627122947188 0.009640198558831 0.013543792038938
2 -0.056806473344023 -0.175085033489874 0.097951811090846 0.202049432815711 0.105376258569599
3 -0.064250911738953 -0.216530296471204 -0.087590388040089 0.051765541803997 0.091391137886766
4 0.128306197759056 0.038268519903091 -0.023723178129256 0.003558381101710 0.090692121991804
5 0.221891999717916 0.287262872217944 0.055819515608998 -0.061231443950623 -0.091468127671817
6 -0.366387671887969 0.096366319631509 -0.073260256023108 -0.291372267347794 -0.283137794256293
7 0.386816345943855 0.094344311849689 0.322308784010004 -0.439201000139174 -0.061072453838149
8 -0.308000750941845 0.043556123999831 0.218861048639981 0.006115370527497 0.165186872558108
9 0.078468175235921 -1.078536264309997 0.297603757285191 -0.604550204308997 0.148498486640633
10 3.243333517916694 -0.420353952069511 0.932459859414272 0.405993706898981 -0.125094588339249
11 -0.420536394202764 3.310145040590942 0.050630908753195 -0.335266317085789 0.095848622278986
12 0.932895186103091 0.050637414867002 2.534696276178736 0.269970492880477 0.960732947690996
13 0.406916661860671 -0.334925628502952 0.269853045675412 3.323758353157333 -0.046290430054936
14 -0.124259161518736 0.096186108525611 0.961248809830055 -0.048079856994524 3.484230619974687
15 0.010817423205530 0.130750388933287 0.276673698877971 -0.910240238479686 -0.099470708139074
16 0.326023244340663 0.154827590992028 0.441559593698154 -0.013399955220239 -0.416968896581633
17 0.054831038871322 -0.068215461877716 0.094764330167743 0.002695363220886 -0.114978719979974
18 0.244261292788859 0.085879004514146 -0.113589147274064 0.285462867653280 -0.279851192626771
15 16 17 18
0 -0.030452487825358 -0.008604504492827 0.031197319947695 -0.018177737013185
1 0.032470518991994 -0.070499582716752 0.031815418890520 0.038062940767740
2 -0.141113685039850 -0.036348808903915 0.138519692907894 -0.087252848880246
3 0.154351972204629 -0.348242853868142 0.160953608474548 0.184973261230803
4 -0.029920361362644 -0.012536895052174 0.010529542590916 0.010550555263167
5 0.003614873186148 -0.014966102295404 0.024147734169069 -0.006573866897643
6 0.105451098210766 -0.099266658832236 -0.102829087016090 0.109377630209133
7 0.108898666353678 -0.282316730149083 0.114154619577168 0.023776960871187
8 0.119622379491051 -0.036079083591473 0.141472537644937 -0.116397790489367
9 0.220897101593788 -0.164825926994332 0.102283046687168 -0.101763226350185
10 0.008020432084416 0.324714972116771 0.054731660079911 0.244229056549346
11 0.129661104552877 0.154758897995802 -0.068361592099832 0.086359279137175
12 0.276051173308469 0.441418831181166 0.094923355366583 -0.113427777323801
13 -0.908685554621072 -0.012899660001788 0.002382439763664 0.285141082830231
14 -0.100648632383987 -0.417174131253015 -0.114881166591239 -0.280163296785485
15 2.866606883939317 -0.364278103087806 0.738849963876802 -0.159573333699617
16 -0.363230721394512 3.081265166817166 0.161418224527133 -0.542910568470226
17 0.739113910431426 0.161377730805580 2.963759987331897 0.182389701590670
18 -0.159766724732120 -0.543304634988149 0.183129954718358 3.800526479075057
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000003241542
Norm of residual vector 0 after precondition 0.0000003241542
1 0.4132995790 -6.71e-12 3.24e-07 Y
Norm of residual vector 1 before precondition 0.0000005340426
Norm of residual vector 1 after precondition 0.0000005340426
2 0.6883916420 -3.21e-10 5.34e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 -0.9761220 0.0073288 0.0205587 0.0447147 -0.0064120 -0.0008968 -0.0203343 -0.0215868 -0.1402113 0.0460590
2 0.0032584 0.9791003 0.0069010 -0.0286659 -0.0292475 -0.0326626 0.0111095 0.0268765 0.0552120 0.0960232
3 0.2145650 0.0098177 0.0490454 0.0521909 -0.0064193 0.0013585 -0.0729396 -0.0615304 -0.6324299 0.2147840
4 -0.0011805 -0.2005237 0.0147976 -0.0174166 -0.0594989 -0.0840252 0.0355219 0.1240262 0.2304513 0.4951615
5 0.0330732 0.0203806 0.1741097 0.8858304 -0.1145482 -0.0302466 -0.1520139 -0.2249097 -0.0599144 -0.0137355
6 -0.0002967 -0.0233549 0.2456784 -0.2157573 -0.6054603 -0.5913539 0.0072156 -0.1748113 0.0161296 -0.1248901
7 0.0063330 0.0041555 0.1982809 0.2417428 -0.0465969 0.0275826 0.0743438 0.0011646 0.1938837 -0.0349629
8 -0.0003173 0.0046396 -0.1829903 0.0485227 0.4304302 -0.0761529 -0.0625755 -0.1103947 0.2832813 0.0066963
9 0.0012034 0.0007840 0.1581993 0.2331577 -0.0777943 -0.1613199 0.3410254 0.6406288 0.2791278 0.0292048
10 0.0000379 -0.0015116 0.4783684 -0.1561003 -0.2444827 0.4411847 -0.2491680 -0.0437515 0.1110348 0.1482663
11 0.0001749 0.0000250 0.2394189 -0.0003115 0.0872592 0.1312304 0.4494973 0.1927731 -0.2712355 -0.0818468
12 0.0000068 -0.0003742 0.2521664 -0.0828148 -0.0637067 0.4323423 -0.0697611 0.0793578 0.0079396 0.1358534
13 -0.0000384 0.0000763 -0.5111583 0.0869072 -0.3833152 0.1021424 -0.3413162 0.1913970 0.0807312 0.0841228
14 0.0000012 -0.0000862 0.2572507 -0.0545151 0.1324501 0.0335058 -0.3705632 0.0467737 0.3236380 -0.3618275
15 0.0000074 -0.0000204 0.2242013 -0.0612786 0.2325472 -0.1678645 0.1621621 -0.2990694 0.0228313 0.0298763
16 0.0000012 -0.0000225 0.2045256 -0.0387975 0.2649167 -0.2570271 -0.4263275 0.2658951 -0.2019109 -0.2761068
17 0.0000015 -0.0000076 0.1801632 -0.0254126 0.2240354 -0.2454244 -0.1443015 -0.1263723 0.1581874 0.5494035
18 -0.0000001 0.0000041 -0.0797166 0.0040402 -0.0991839 0.1723983 0.2896725 -0.4640075 0.2391906 -0.1657757
19 0.0000002 -0.0000012 0.0169883 -0.0086909 0.0460313 -0.1188914 -0.0915536 -0.0172274 -0.0622204 0.2963910
11 12 13 14 15 16 17 18 19
1 -0.0294621 0.1277277 0.0606015 -0.0061443 0.0145162 0.0300848 0.0015532 -0.0163534 0.0146496
2 -0.1281880 -0.0339299 0.0090746 -0.0482826 0.0031738 0.0515375 0.0515771 0.0072904 0.0107445
3 -0.1221111 0.6014118 0.2915901 -0.0282384 0.0738754 0.1414950 0.0068294 -0.0724780 0.0651025
4 -0.6298688 -0.1548813 0.0609505 -0.2473959 0.0249119 0.2725552 0.2549330 0.0298914 0.0575905
5 -0.0821025 -0.0996301 -0.2604244 -0.0491624 -0.0363473 -0.0086843 -0.0021362 -0.0541014 0.0525616
6 -0.1575932 0.1229784 -0.0982080 0.1470990 -0.1370715 -0.1893047 -0.0167734 0.0267040 0.0417049
7 -0.0205120 -0.0899399 0.7675035 0.3421927 -0.0042515 -0.1130068 0.0713624 0.2583784 -0.2389310
8 -0.2447912 0.3890983 -0.1443090 0.4123714 -0.1462526 -0.2482910 0.1279865 0.1842075 0.3684106
9 0.2764158 0.3928154 -0.0624102 -0.1203268 -0.0192643 0.1383927 -0.0788007 0.0509743 0.1110372
10 0.2022708 0.0044422 -0.0786201 0.1580544 0.2682138 0.0710117 0.1702891 0.1358829 0.4428638
11 -0.2026940 -0.2524987 0.0785753 0.0303114 -0.1162389 -0.4324538 0.0984720 -0.3899207 0.3485724
12 -0.1946440 0.1537107 -0.1657268 -0.0608473 -0.5973103 -0.1658319 -0.3160356 0.1815846 -0.3130987
13 0.0739802 -0.0713941 0.2850192 -0.0083734 -0.2864758 -0.0773383 -0.1943554 -0.1980719 0.3894755
14 -0.1605126 0.2271237 0.1296156 -0.0884785 -0.0073031 0.1040877 0.0855413 -0.6289944 -0.1499177
15 0.1407263 -0.1586850 0.1412791 0.0797692 -0.4135583 0.5568945 -0.3013631 -0.0790637 0.3129189
16 -0.0316646 -0.1688213 0.1211981 -0.3941861 -0.1125157 -0.1102962 0.0546133 0.4204201 0.2136656
17 0.2135407 -0.0085964 0.0894030 -0.1728387 0.2044560 -0.4303811 -0.3834382 -0.1816172 -0.0224859
18 0.0750012 0.2446688 0.1869069 -0.6170792 -0.0577762 -0.1582211 0.1412339 0.1196361 0.1576420
19 0.4237630 -0.0175117 -0.0287287 0.0065260 -0.4456797 -0.0609523 0.6781535 -0.1340118 -0.1539906
alpha_old
1 2 3 4 5 6 7 8 9 10
1 -0.9761221 -0.0073288 0.0205074 -0.0446329 0.0079708 0.0031707 0.0181400 -0.0200806 -0.1382966 0.0627416
2 0.0032584 -0.9791003 0.0071375 0.0293094 0.0289667 -0.0349248 -0.0059150 0.0263412 0.0565414 0.1391562
3 0.2145650 -0.0098178 0.0481976 -0.0524371 0.0103226 0.0168463 0.0627962 -0.0544952 -0.6225209 0.2845542
4 -0.0011805 0.2005238 0.0159110 0.0189514 0.0585832 -0.0948953 -0.0179631 0.1222181 0.2389740 0.7062377
5 0.0330732 -0.0203806 0.1772958 -0.8829886 0.1349424 -0.0081700 0.1518334 -0.2256868 -0.0664162 0.0274794
6 -0.0002967 0.0233548 0.2475433 0.2274968 0.6182325 -0.5789446 0.0534818 -0.1797828 -0.0040591 -0.0367077
7 0.0063330 -0.0041554 0.2006887 -0.2394625 0.0456442 0.0163263 -0.0718246 -0.0011490 0.1903161 -0.0320565
8 -0.0003173 -0.0046396 -0.1881061 -0.0592192 -0.4255708 -0.0948175 0.0888135 -0.1161086 0.2702897 0.1012892
9 0.0012034 -0.0007840 0.1588949 -0.2314133 0.0847031 -0.1843771 -0.3315906 0.6420969 0.2984613 -0.1127955
10 0.0000379 0.0015116 0.4828770 0.1645889 0.2243589 0.4801728 0.1883208 -0.0397116 0.1311000 0.0395252
11 0.0001749 -0.0000249 0.2425334 0.0012248 -0.1049076 0.0717936 -0.4489957 0.1936618 -0.2782536 0.0057802
12 0.0000069 0.0003743 0.2566566 0.0874290 0.0421483 0.4371276 0.0256665 0.0808566 0.0148350 0.1869552
13 -0.0000384 -0.0000762 -0.5074627 -0.0798993 0.3942983 0.1638822 0.3110591 0.1928599 0.0917972 0.0354956
14 0.0000012 0.0000863 0.2567800 0.0526959 -0.1400373 0.0366111 0.3974636 0.0351750 0.2864058 -0.2629454
15 0.0000074 0.0000202 0.2190464 0.0552660 -0.2286433 -0.1849110 -0.1489459 -0.2972255 0.0287081 -0.0328942
16 0.0000012 0.0000223 0.1975324 0.0309832 -0.2534035 -0.2352747 0.4672966 0.2609524 -0.2260800 -0.2139662
17 0.0000015 0.0000072 0.1714015 0.0174683 -0.2059940 -0.2139784 0.1449703 -0.1191053 0.1998442 0.4199587
18 -0.0000001 -0.0000039 -0.0750662 -0.0000023 0.0874310 0.1437164 -0.3040299 -0.4661453 0.2304156 -0.2016600
11 12 13 14 15 16 17 18
1 0.1275065 -0.0050897 0.0593475 0.0060368 -0.0224398 0.0227008 -0.0152192 0.0157662
2 -0.0477258 -0.0722810 0.0193539 0.0489722 -0.0360216 0.0561514 0.0144401 0.0147684
3 0.6024983 -0.0116900 0.2840340 0.0276233 -0.1039263 0.1098264 -0.0677849 0.0697160
4 -0.2206865 -0.3426864 0.1094202 0.2506357 -0.1915841 0.2900401 0.0654339 0.0778196
5 -0.1139083 -0.0896157 -0.2488409 0.0495609 -0.0040278 -0.0280582 -0.0471866 0.0589670
6 0.0876612 -0.2250125 -0.0670399 -0.1448062 0.1275363 -0.1707089 0.0327697 0.0403511
7 -0.0899153 0.0522944 0.7708665 -0.3403204 0.1180120 0.0045331 0.2403921 -0.2576011
8 0.3365273 -0.3558421 -0.0969139 -0.4089480 0.1974639 -0.1343335 0.2413190 0.3614701
9 0.4262372 0.1470382 -0.0885136 0.1184518 -0.1551975 -0.0296579 0.0518412 0.0958824
10 0.0463427 0.2426824 -0.1166497 -0.1615252 0.0405151 0.2714974 0.1939406 0.4331445
11 -0.2951176 -0.2321610 0.1204078 -0.0264940 0.3829631 -0.1669718 -0.3299140 0.4059408
12 0.1114901 -0.2897008 -0.1202386 0.0655276 -0.1007841 -0.6565742 0.1254944 -0.3456595
13 -0.0558958 0.1040693 0.2777402 0.0094049 -0.0651513 -0.3612518 -0.1715049 0.3957309
14 0.1733856 -0.3299245 0.1763754 0.0919170 -0.0622340 0.1489248 -0.6258550 -0.0676141
15 -0.1325888 0.1645618 0.1250165 -0.0795195 -0.7149008 -0.2844598 -0.0758084 0.2949139
16 -0.1818055 -0.0548820 0.1334699 0.3957398 0.0653315 -0.1129498 0.4464574 0.1710023
17 0.0808215 0.5581339 0.0014222 0.1658009 0.3912978 -0.2679068 -0.2365648 -0.0475777
18 0.2325089 -0.0976327 0.2032760 0.6192131 0.1495463 -0.0214828 0.1559642 0.1605073
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 -0.9761220 0.0073288 0.0205587 0.0447147 -0.0064120 -0.0008968 -0.0203343 -0.0215868 -0.1402113 0.0460590
2 0.0032584 0.9791003 0.0069010 -0.0286659 -0.0292475 -0.0326626 0.0111095 0.0268765 0.0552120 0.0960232
3 0.2145650 0.0098177 0.0490454 0.0521909 -0.0064193 0.0013585 -0.0729396 -0.0615304 -0.6324299 0.2147840
4 -0.0011805 -0.2005237 0.0147976 -0.0174166 -0.0594989 -0.0840252 0.0355219 0.1240262 0.2304513 0.4951615
5 0.0330732 0.0203806 0.1741097 0.8858304 -0.1145482 -0.0302466 -0.1520139 -0.2249097 -0.0599144 -0.0137355
6 -0.0002967 -0.0233549 0.2456784 -0.2157573 -0.6054603 -0.5913539 0.0072156 -0.1748113 0.0161296 -0.1248901
7 0.0063330 0.0041555 0.1982809 0.2417428 -0.0465969 0.0275826 0.0743438 0.0011646 0.1938837 -0.0349629
8 -0.0003173 0.0046396 -0.1829903 0.0485227 0.4304302 -0.0761529 -0.0625755 -0.1103947 0.2832813 0.0066963
9 0.0012034 0.0007840 0.1581993 0.2331577 -0.0777943 -0.1613199 0.3410254 0.6406288 0.2791278 0.0292048
10 0.0000379 -0.0015116 0.4783684 -0.1561003 -0.2444827 0.4411847 -0.2491680 -0.0437515 0.1110348 0.1482663
11 0.0001749 0.0000250 0.2394189 -0.0003115 0.0872592 0.1312304 0.4494973 0.1927731 -0.2712355 -0.0818468
12 0.0000068 -0.0003742 0.2521664 -0.0828148 -0.0637067 0.4323423 -0.0697611 0.0793578 0.0079396 0.1358534
13 -0.0000384 0.0000763 -0.5111583 0.0869072 -0.3833152 0.1021424 -0.3413162 0.1913970 0.0807312 0.0841228
14 0.0000012 -0.0000862 0.2572507 -0.0545151 0.1324501 0.0335058 -0.3705632 0.0467737 0.3236380 -0.3618275
15 0.0000074 -0.0000204 0.2242013 -0.0612786 0.2325472 -0.1678645 0.1621621 -0.2990694 0.0228313 0.0298763
16 0.0000012 -0.0000225 0.2045256 -0.0387975 0.2649167 -0.2570271 -0.4263275 0.2658951 -0.2019109 -0.2761068
17 0.0000015 -0.0000076 0.1801632 -0.0254126 0.2240354 -0.2454244 -0.1443015 -0.1263723 0.1581874 0.5494035
18 -0.0000001 0.0000041 -0.0797166 0.0040402 -0.0991839 0.1723983 0.2896725 -0.4640075 0.2391906 -0.1657757
19 0.0000002 -0.0000012 0.0169883 -0.0086909 0.0460313 -0.1188914 -0.0915536 -0.0172274 -0.0622204 0.2963910
11 12 13 14 15 16 17 18 19
1 -0.0294621 0.1277277 0.0606015 -0.0061443 0.0145162 0.0300848 0.0015532 -0.0163534 0.0146496
2 -0.1281880 -0.0339299 0.0090746 -0.0482826 0.0031738 0.0515375 0.0515771 0.0072904 0.0107445
3 -0.1221111 0.6014118 0.2915901 -0.0282384 0.0738754 0.1414950 0.0068294 -0.0724780 0.0651025
4 -0.6298688 -0.1548813 0.0609505 -0.2473959 0.0249119 0.2725552 0.2549330 0.0298914 0.0575905
5 -0.0821025 -0.0996301 -0.2604244 -0.0491624 -0.0363473 -0.0086843 -0.0021362 -0.0541014 0.0525616
6 -0.1575932 0.1229784 -0.0982080 0.1470990 -0.1370715 -0.1893047 -0.0167734 0.0267040 0.0417049
7 -0.0205120 -0.0899399 0.7675035 0.3421927 -0.0042515 -0.1130068 0.0713624 0.2583784 -0.2389310
8 -0.2447912 0.3890983 -0.1443090 0.4123714 -0.1462526 -0.2482910 0.1279865 0.1842075 0.3684106
9 0.2764158 0.3928154 -0.0624102 -0.1203268 -0.0192643 0.1383927 -0.0788007 0.0509743 0.1110372
10 0.2022708 0.0044422 -0.0786201 0.1580544 0.2682138 0.0710117 0.1702891 0.1358829 0.4428638
11 -0.2026940 -0.2524987 0.0785753 0.0303114 -0.1162389 -0.4324538 0.0984720 -0.3899207 0.3485724
12 -0.1946440 0.1537107 -0.1657268 -0.0608473 -0.5973103 -0.1658319 -0.3160356 0.1815846 -0.3130987
13 0.0739802 -0.0713941 0.2850192 -0.0083734 -0.2864758 -0.0773383 -0.1943554 -0.1980719 0.3894755
14 -0.1605126 0.2271237 0.1296156 -0.0884785 -0.0073031 0.1040877 0.0855413 -0.6289944 -0.1499177
15 0.1407263 -0.1586850 0.1412791 0.0797692 -0.4135583 0.5568945 -0.3013631 -0.0790637 0.3129189
16 -0.0316646 -0.1688213 0.1211981 -0.3941861 -0.1125157 -0.1102962 0.0546133 0.4204201 0.2136656
17 0.2135407 -0.0085964 0.0894030 -0.1728387 0.2044560 -0.4303811 -0.3834382 -0.1816172 -0.0224859
18 0.0750012 0.2446688 0.1869069 -0.6170792 -0.0577762 -0.1582211 0.1412339 0.1196361 0.1576420
19 0.4237630 -0.0175117 -0.0287287 0.0065260 -0.4456797 -0.0609523 0.6781535 -0.1340118 -0.1539906
Procedure converged for 2 root(s).
EOM CC2 R0 for root 0 = -0.01101414518
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 0 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 122 DPD File2: RIA 0 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) -0.000255874622621 0.000055408314176 -0.000048458452768 -0.000017168067318 -0.000131014864397 0.000032993318575 0.000082069974641 -0.000044300590088
1 ( 1) -0.025159980137627 0.007818839022539 -0.002990192674178 -0.003647673099392 -0.004398425487342 -0.003496508564585 -0.000015341704437 0.001464759050960
2 ( 2) -0.686523093786222 0.049355166562297 -0.000454605377731 -0.014437129863836 -0.020171637746236 -0.007328399075333 -0.001969161943636 0.000275242428347
File 122 DPD File2: RIA 0 0
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 122 DPD File2: RIA 0 0
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) -0.020612506399628 0.002890572098280 0.002463833966355
File 122 DPD File2: RIA 0 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) 0.030416084612769 0.014664452299785 -0.011953754569857 0.001003772993279 -0.001601850959402 0.002283875992952
EOM CC2 R0 for root 1 = -0.01559959591
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 0 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 0
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 8
Irrep: 1 row = 0 col = 2
Irrep: 2 row = 1 col = 3
Irrep: 3 row = 1 col = 6
File 122 DPD File2: RIA 0 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 0) -0.000139587290181 0.000044718293202 -0.000037833214249 -0.000094970865241 -0.000127429630134 0.000016761596030 -0.000101697463492 0.000127062366316
1 ( 1) -0.007275256341172 0.009420765348725 -0.000106155020571 -0.010842345869506 -0.011605361554618 -0.007912610068948 0.001262991674375 0.000519317739577
2 ( 2) -0.029086929704485 -0.042521836176669 -0.053949097001726 0.003073672744331 -0.011400836566219 0.005737488909253 -0.001186140614343 -0.001783601606109
File 122 DPD File2: RIA 0 1
Matrix for Irrep 1
----------------------------------------
0 1
( 8) ( 9)
File 122 DPD File2: RIA 0 1
Matrix for Irrep 2
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 3) -0.071025634801893 0.010407061870235 -0.000772528737870
File 122 DPD File2: RIA 0 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 4) -0.683135170586225 -0.034618012507132 0.021894372694452 -0.002520866179874 -0.000090163534511 0.000962203237942
Final Energetic Summary for Converged Roots of Irrep A1
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 1 11.246 90708.8 0.4132995790 -75.8092336786
Largest components of excited wave function #1:
2 0 -0.6865230938
2 1 0.0493551666
4 13 0.0304160846
1 0 -0.0251599801
3 10 -0.0206125064
2 2 0 0 -0.0568208091
2 4 0 13 -0.0493741141
4 2 13 0 -0.0493741141
2 2 0 2 0.0477025949
2 2 2 0 0.0477025949
EOM State 2 18.732 151084.5 0.6883916420 -75.5341416156
Largest components of excited wave function #2:
4 13 -0.6831351706
3 10 -0.0710256348
2 2 -0.0539490970
2 1 -0.0425218362
4 14 -0.0346180125
4 4 13 13 -0.1003209522
3 4 10 13 0.0380946796
4 3 13 10 0.0380946796
2 4 2 13 0.0308016946
4 2 13 2 0.0308016946
Symmetry of excited state: A2
Symmetry of right eigenvector: A2
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000029650712688 0.000204327424427
1 ( 1) 0.003438798510293 -0.002550111010027
2 ( 2) -0.000304371430785 -0.000321343898235
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.695125276485353 -0.104562027455359 0.074450766729739 -0.002057212263308 0.016768198193642 -0.002756154868418
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) -0.003381741636136 -0.001296727053149 -0.000173622267264
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000000912706519 -0.000175413551195
1 ( 1) -0.005892090398291 0.002241858130297
2 ( 2) 0.000879739243413 -0.000402231435924
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.107086273028084 0.697681607336751 -0.010482426645559 0.001094234073337 -0.039507460394006 -0.003292696174574
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) 0.006064408722801 0.003479525991383 0.000742770531330
resetting norm
Iter=1 L=2 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1
0 0.498794575273830 -0.001127870230376
1 0.000000000000000 0.945977577651896
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.5438327156151
Norm of residual vector 0 after precondition 0.5438327156151
1 0.4987945753 4.99e-01 5.44e-01 N
Norm of residual vector af preconditioning 0.2052570283533
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.5593920593797
Norm of residual vector 1 after precondition 0.5593920593797
2 0.9459775777 9.46e-01 5.59e-01 N
Norm of residual vector af preconditioning 0.2060009967521
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=2 L=4 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0249891918194
Norm of residual vector 0 after precondition 0.0249891918194
1 0.3965697501 -1.02e-01 2.50e-02 N
Norm of residual vector af preconditioning 0.0145330061858
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0280406791699
Norm of residual vector 1 after precondition 0.0280406791699
2 0.8416306893 -1.04e-01 2.80e-02 N
Norm of residual vector af preconditioning 0.0455912374582
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=3 L=6 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
5
0 -0.010896607255336
1 0.016519308612931
2 -0.090968462625758
3 0.263309513713370
4 -0.419117101412692
5 2.543033904571566
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0096178499277
Norm of residual vector 0 after precondition 0.0096178499277
1 0.3960054366 -5.64e-04 9.62e-03 N
Norm of residual vector af preconditioning 0.0022208134752
Norm of final new C in schmidt_add(): 0.999999999999998
Norm of residual vector 1 before precondition 0.0105484629553
Norm of residual vector 1 after precondition 0.0105484629553
2 0.8411209524 -5.10e-04 1.05e-02 N
Norm of residual vector af preconditioning 0.0045365086727
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=4 L=8 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
6 0.045829166294976 -0.031609085797842 0.216816413484763 -0.235915230381209 -0.421880288792531
7 0.039792262763627 -0.013211376455784 0.198178067653497 -0.127911768923792 0.022134056485616
5 6 7
0 -0.010896607255336 0.045576787329804 0.039492293331364
1 0.016519308612931 -0.031226071170235 -0.012887600996673
2 -0.090968462625758 0.216790691916604 0.198266543554665
3 0.263309513713370 -0.235870892922274 -0.128067915498934
4 -0.419117101412692 -0.421777691375461 0.023733958467416
5 2.543033904571566 -0.137957331770148 0.457634385506343
6 -0.137871741327578 4.238111017527145 0.449623848762715
7 0.457884036838254 0.449701112781710 4.350568530656250
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0006989385736
Norm of residual vector 0 after precondition 0.0006989385736
1 0.3959795532 -2.59e-05 6.99e-04 N
Norm of residual vector af preconditioning 0.0001995025906
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0017198256162
Norm of residual vector 1 after precondition 0.0017198256162
2 0.8410866981 -3.43e-05 1.72e-03 N
Norm of residual vector af preconditioning 0.0012993823676
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=5 L=10 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
6 0.045829166294976 -0.031609085797842 0.216816413484763 -0.235915230381209 -0.421880288792531
7 0.039792262763627 -0.013211376455784 0.198178067653497 -0.127911768923792 0.022134056485616
8 0.030312278835695 0.014693039920095 0.166888121200563 0.024965875804568 0.175298810846136
9 -0.028576200583623 0.034014276643697 -0.134182648721771 0.247827936504386 0.028815750363346
5 6 7 8 9
0 -0.010896607255336 0.045576787329804 0.039492293331364 0.029873930500374 -0.030557823216691
1 0.016519308612931 -0.031226071170235 -0.012887600996673 0.014463903388211 0.033347242396025
2 -0.090968462625758 0.216790691916604 0.198266543554665 0.167102418033693 -0.133758792154839
3 0.263309513713370 -0.235870892922274 -0.128067915498934 0.024711209935925 0.247370065517642
4 -0.419117101412692 -0.421777691375461 0.023733958467416 0.176234275021406 0.029939139468916
5 2.543033904571566 -0.137957331770148 0.457634385506343 -0.075080671510413 0.280396792709205
6 -0.137871741327578 4.238111017527145 0.449623848762715 0.562038366375737 -0.235221596558761
7 0.457884036838254 0.449701112781710 4.350568530656250 -0.201933603914558 -0.647954771284601
8 -0.075654091408258 0.562115853542790 -0.201649451592861 3.363878722962299 0.588431376275182
9 0.279202897567163 -0.235164406740963 -0.647602799907836 0.588826976663850 3.681255013989300
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000939584750
Norm of residual vector 0 after precondition 0.0000939584750
1 0.3959793009 -2.52e-07 9.40e-05 N
Norm of residual vector af preconditioning 0.0000249016410
Norm of final new C in schmidt_add(): 1.000000000000003
Norm of residual vector 1 before precondition 0.0001838484896
Norm of residual vector 1 after precondition 0.0001838484896
2 0.8410861399 -5.58e-07 1.84e-04 N
Norm of residual vector af preconditioning 0.0000724996670
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=6 L=12 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
6 0.045829166294976 -0.031609085797842 0.216816413484763 -0.235915230381209 -0.421880288792531
7 0.039792262763627 -0.013211376455784 0.198178067653497 -0.127911768923792 0.022134056485616
8 0.030312278835695 0.014693039920095 0.166888121200563 0.024965875804568 0.175298810846136
9 -0.028576200583623 0.034014276643697 -0.134182648721771 0.247827936504386 0.028815750363346
10 0.068883117062091 0.015829017333193 0.340058585914449 -0.033887496015585 0.064146516652237
11 0.031930275845707 -0.027902394134638 0.153402507773032 -0.202973186512110 0.018002676728010
5 6 7 8 9
0 -0.010896607255336 0.045576787329804 0.039492293331364 0.029873930500374 -0.030557823216691
1 0.016519308612931 -0.031226071170235 -0.012887600996673 0.014463903388211 0.033347242396025
2 -0.090968462625758 0.216790691916604 0.198266543554665 0.167102418033693 -0.133758792154839
3 0.263309513713370 -0.235870892922274 -0.128067915498934 0.024711209935925 0.247370065517642
4 -0.419117101412692 -0.421777691375461 0.023733958467416 0.176234275021406 0.029939139468916
5 2.543033904571566 -0.137957331770148 0.457634385506343 -0.075080671510413 0.280396792709205
6 -0.137871741327578 4.238111017527145 0.449623848762715 0.562038366375737 -0.235221596558761
7 0.457884036838254 0.449701112781710 4.350568530656250 -0.201933603914558 -0.647954771284601
8 -0.075654091408258 0.562115853542790 -0.201649451592861 3.363878722962299 0.588431376275182
9 0.279202897567163 -0.235164406740963 -0.647602799907836 0.588826976663850 3.681255013989300
10 -0.051283407028664 0.426671080076220 0.162792701008330 0.634442685284754 -0.270360707747710
11 -0.133449150646899 0.013872166028367 -0.103130441623072 -0.191097200426340 -0.450164701102096
10 11
0 0.069784006856630 0.032907743293299
1 0.015608336391075 -0.028169397653097
2 0.339964467132040 0.153306145587002
3 -0.033845280564877 -0.202813901863044
4 0.064279813746264 0.017651719281587
5 -0.051302906253200 -0.133619387631552
6 0.426489654896832 0.013973791048614
7 0.162847423768258 -0.103047069403241
8 0.634343149576833 -0.191245730351037
9 -0.270493040783212 -0.450082264577087
10 3.720149487169123 0.475964658204597
11 0.476027180015967 2.809824658893968
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000130364422
Norm of residual vector 0 after precondition 0.0000130364422
1 0.3959793226 2.17e-08 1.30e-05 N
Norm of residual vector af preconditioning 0.0000035202905
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0000462271673
Norm of residual vector 1 after precondition 0.0000462271673
2 0.8410861351 -4.77e-09 4.62e-05 N
Norm of residual vector af preconditioning 0.0000171163604
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=7 L=14 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
6 0.045829166294976 -0.031609085797842 0.216816413484763 -0.235915230381209 -0.421880288792531
7 0.039792262763627 -0.013211376455784 0.198178067653497 -0.127911768923792 0.022134056485616
8 0.030312278835695 0.014693039920095 0.166888121200563 0.024965875804568 0.175298810846136
9 -0.028576200583623 0.034014276643697 -0.134182648721771 0.247827936504386 0.028815750363346
10 0.068883117062091 0.015829017333193 0.340058585914449 -0.033887496015585 0.064146516652237
11 0.031930275845707 -0.027902394134638 0.153402507773032 -0.202973186512110 0.018002676728010
12 0.002790803925759 0.006406989963769 0.008588523739749 0.032408307151589 -0.053925284433271
13 -0.007017179137165 0.016864384094226 -0.034939589021643 0.093128369917132 -0.031281722769331
5 6 7 8 9
0 -0.010896607255336 0.045576787329804 0.039492293331364 0.029873930500374 -0.030557823216691
1 0.016519308612931 -0.031226071170235 -0.012887600996673 0.014463903388211 0.033347242396025
2 -0.090968462625758 0.216790691916604 0.198266543554665 0.167102418033693 -0.133758792154839
3 0.263309513713370 -0.235870892922274 -0.128067915498934 0.024711209935925 0.247370065517642
4 -0.419117101412692 -0.421777691375461 0.023733958467416 0.176234275021406 0.029939139468916
5 2.543033904571566 -0.137957331770148 0.457634385506343 -0.075080671510413 0.280396792709205
6 -0.137871741327578 4.238111017527145 0.449623848762715 0.562038366375737 -0.235221596558761
7 0.457884036838254 0.449701112781710 4.350568530656250 -0.201933603914558 -0.647954771284601
8 -0.075654091408258 0.562115853542790 -0.201649451592861 3.363878722962299 0.588431376275182
9 0.279202897567163 -0.235164406740963 -0.647602799907836 0.588826976663850 3.681255013989300
10 -0.051283407028664 0.426671080076220 0.162792701008330 0.634442685284754 -0.270360707747710
11 -0.133449150646899 0.013872166028367 -0.103130441623072 -0.191097200426340 -0.450164701102096
12 0.046783396185750 0.004246915220368 -0.056223927932917 -0.577170916658112 0.301121633146852
13 -0.037070180081373 0.161650566113669 0.041513136313498 0.155738274628702 -0.429440865845481
10 11 12 13
0 0.069784006856630 0.032907743293299 0.002168645300373 -0.006879535317441
1 0.015608336391075 -0.028169397653097 0.007015162288336 0.016968718309578
2 0.339964467132040 0.153306145587002 0.008676639292324 -0.035063878025492
3 -0.033845280564877 -0.202813901863044 0.032200572123136 0.093296121056535
4 0.064279813746264 0.017651719281587 -0.054203321050918 -0.032063052570225
5 -0.051302906253200 -0.133619387631552 0.046882960314796 -0.036984813374004
6 0.426489654896832 0.013973791048614 0.004668021297451 0.161634327212810
7 0.162847423768258 -0.103047069403241 -0.056439429210488 0.041651300175251
8 0.634343149576833 -0.191245730351037 -0.577300004816509 0.155646117299727
9 -0.270493040783212 -0.450082264577087 0.301078475389037 -0.429577473717874
10 3.720149487169123 0.475964658204597 0.638781430541387 0.019109408589759
11 0.476027180015967 2.809824658893968 -0.172632499975440 -1.292879907801413
12 0.638813260228260 -0.172310591229219 3.892575419222998 -0.074551976696814
13 0.019071620393553 -1.293117970523570 -0.074546551905533 3.529679834662522
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000012748689
Norm of residual vector 0 after precondition 0.0000012748689
1 0.3959793249 2.33e-09 1.27e-06 N
Norm of residual vector af preconditioning 0.0000003354725
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0000067371067
Norm of residual vector 1 after precondition 0.0000067371067
2 0.8410861303 -4.81e-09 6.74e-06 N
Norm of residual vector af preconditioning 0.0000025009707
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=8 L=16 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
6 0.045829166294976 -0.031609085797842 0.216816413484763 -0.235915230381209 -0.421880288792531
7 0.039792262763627 -0.013211376455784 0.198178067653497 -0.127911768923792 0.022134056485616
8 0.030312278835695 0.014693039920095 0.166888121200563 0.024965875804568 0.175298810846136
9 -0.028576200583623 0.034014276643697 -0.134182648721771 0.247827936504386 0.028815750363346
10 0.068883117062091 0.015829017333193 0.340058585914449 -0.033887496015585 0.064146516652237
11 0.031930275845707 -0.027902394134638 0.153402507773032 -0.202973186512110 0.018002676728010
12 0.002790803925759 0.006406989963769 0.008588523739749 0.032408307151589 -0.053925284433271
13 -0.007017179137165 0.016864384094226 -0.034939589021643 0.093128369917132 -0.031281722769331
14 0.078526213691865 -0.007892128720939 0.373871096817862 -0.170275944854692 -0.068756711045689
15 -0.045161254291065 0.037658060765883 -0.217693674784575 0.266341271943682 -0.005097186570097
5 6 7 8 9
0 -0.010896607255336 0.045576787329804 0.039492293331364 0.029873930500374 -0.030557823216691
1 0.016519308612931 -0.031226071170235 -0.012887600996673 0.014463903388211 0.033347242396025
2 -0.090968462625758 0.216790691916604 0.198266543554665 0.167102418033693 -0.133758792154839
3 0.263309513713370 -0.235870892922274 -0.128067915498934 0.024711209935925 0.247370065517642
4 -0.419117101412692 -0.421777691375461 0.023733958467416 0.176234275021406 0.029939139468916
5 2.543033904571566 -0.137957331770148 0.457634385506343 -0.075080671510413 0.280396792709205
6 -0.137871741327578 4.238111017527145 0.449623848762715 0.562038366375737 -0.235221596558761
7 0.457884036838254 0.449701112781710 4.350568530656250 -0.201933603914558 -0.647954771284601
8 -0.075654091408258 0.562115853542790 -0.201649451592861 3.363878722962299 0.588431376275182
9 0.279202897567163 -0.235164406740963 -0.647602799907836 0.588826976663850 3.681255013989300
10 -0.051283407028664 0.426671080076220 0.162792701008330 0.634442685284754 -0.270360707747710
11 -0.133449150646899 0.013872166028367 -0.103130441623072 -0.191097200426340 -0.450164701102096
12 0.046783396185750 0.004246915220368 -0.056223927932917 -0.577170916658112 0.301121633146852
13 -0.037070180081373 0.161650566113669 0.041513136313498 0.155738274628702 -0.429440865845481
14 -0.082747679815902 0.637680534343261 -0.118374842041615 0.034368772826487 0.051174745483102
15 -0.000640086820928 -0.234797332395675 -0.459334063336352 -0.002501508572398 0.269346529734756
10 11 12 13 14
0 0.069784006856630 0.032907743293299 0.002168645300373 -0.006879535317441 0.080041880997415
1 0.015608336391075 -0.028169397653097 0.007015162288336 0.016968718309578 -0.007472891857180
2 0.339964467132040 0.153306145587002 0.008676639292324 -0.035063878025492 0.373687356512898
3 -0.033845280564877 -0.202813901863044 0.032200572123136 0.093296121056535 -0.170130422996158
4 0.064279813746264 0.017651719281587 -0.054203321050918 -0.032063052570225 -0.068387270985538
5 -0.051302906253200 -0.133619387631552 0.046882960314796 -0.036984813374004 -0.083636586879375
6 0.426489654896832 0.013973791048614 0.004668021297451 0.161634327212810 0.637745251494516
7 0.162847423768258 -0.103047069403241 -0.056439429210488 0.041651300175251 -0.118114468749734
8 0.634343149576833 -0.191245730351037 -0.577300004816509 0.155646117299727 0.034553107803425
9 -0.270493040783212 -0.450082264577087 0.301078475389037 -0.429577473717874 0.051529032414407
10 3.720149487169123 0.475964658204597 0.638781430541387 0.019109408589759 -0.396573336727908
11 0.476027180015967 2.809824658893968 -0.172632499975440 -1.292879907801413 0.245925443212094
12 0.638813260228260 -0.172310591229219 3.892575419222998 -0.074551976696814 -0.492522322422677
13 0.019071620393553 -1.293117970523570 -0.074546551905533 3.529679834662522 -0.417258459868823
14 -0.396372132952770 0.246034541026155 -0.492887616113129 -0.416861897539406 4.063787376274807
15 -0.169163223828873 0.327010403803881 -0.447846514105423 -0.967853178453754 0.099762484391712
15
0 -0.046032657672138
1 0.037720940529024
2 -0.217720963916318
3 0.266431009176527
4 -0.005371734157039
5 -0.000589619664644
6 -0.234751813471616
7 -0.459345982194707
8 -0.002487400780212
9 0.269117009147723
10 -0.169230707242506
11 0.327435746769515
12 -0.447869031577230
13 -0.967674859234083
14 0.100160852718925
15 3.182794241761772
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000001033603
Norm of residual vector 0 after precondition 0.0000001033603
1 0.3959793244 -5.06e-10 1.03e-07 Y
Norm of residual vector 1 before precondition 0.0000014976204
Norm of residual vector 1 after precondition 0.0000014976204
2 0.8410861292 -1.03e-09 1.50e-06 N
Norm of residual vector af preconditioning 0.0000005719220
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=9 L=17 resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.498794575273830 -0.001127870230376 0.489426492581000 -0.070191625987695 0.012394268263771
1 0.000000000000000 0.945977577651896 0.063006921330430 0.511247490271177 0.000676079641483
2 0.488947883858905 0.064414026315985 2.747362139721465 -0.343707963472779 0.191786351166061
3 -0.070225256616638 0.511054777690867 -0.343707963472779 3.552759103714796 -0.069399753674870
4 0.015508728557677 -0.000709030389251 0.189821547958969 -0.069129288209763 1.529963156387402
5 -0.011439530970738 0.018230553963085 -0.090788698387770 0.262302528730295 -0.418812910672773
6 0.045829166294976 -0.031609085797842 0.216816413484763 -0.235915230381209 -0.421880288792531
7 0.039792262763627 -0.013211376455784 0.198178067653497 -0.127911768923792 0.022134056485616
8 0.030312278835695 0.014693039920095 0.166888121200563 0.024965875804568 0.175298810846136
9 -0.028576200583623 0.034014276643697 -0.134182648721771 0.247827936504386 0.028815750363346
10 0.068883117062091 0.015829017333193 0.340058585914449 -0.033887496015585 0.064146516652237
11 0.031930275845707 -0.027902394134638 0.153402507773032 -0.202973186512110 0.018002676728010
12 0.002790803925759 0.006406989963769 0.008588523739749 0.032408307151589 -0.053925284433271
13 -0.007017179137165 0.016864384094226 -0.034939589021643 0.093128369917132 -0.031281722769331
14 0.078526213691865 -0.007892128720939 0.373871096817862 -0.170275944854692 -0.068756711045689
15 -0.045161254291065 0.037658060765883 -0.217693674784575 0.266341271943682 -0.005097186570097
16 -0.043592225584373 0.058075136475619 -0.211691000244627 0.357185851800156 -0.043198169750643
5 6 7 8 9
0 -0.010896607255336 0.045576787329804 0.039492293331364 0.029873930500374 -0.030557823216691
1 0.016519308612931 -0.031226071170235 -0.012887600996673 0.014463903388211 0.033347242396025
2 -0.090968462625758 0.216790691916604 0.198266543554665 0.167102418033693 -0.133758792154839
3 0.263309513713370 -0.235870892922274 -0.128067915498934 0.024711209935925 0.247370065517642
4 -0.419117101412692 -0.421777691375461 0.023733958467416 0.176234275021406 0.029939139468916
5 2.543033904571566 -0.137957331770148 0.457634385506343 -0.075080671510413 0.280396792709205
6 -0.137871741327578 4.238111017527145 0.449623848762715 0.562038366375737 -0.235221596558761
7 0.457884036838254 0.449701112781710 4.350568530656250 -0.201933603914558 -0.647954771284601
8 -0.075654091408258 0.562115853542790 -0.201649451592861 3.363878722962299 0.588431376275182
9 0.279202897567163 -0.235164406740963 -0.647602799907836 0.588826976663850 3.681255013989300
10 -0.051283407028664 0.426671080076220 0.162792701008330 0.634442685284754 -0.270360707747710
11 -0.133449150646899 0.013872166028367 -0.103130441623072 -0.191097200426340 -0.450164701102096
12 0.046783396185750 0.004246915220368 -0.056223927932917 -0.577170916658112 0.301121633146852
13 -0.037070180081373 0.161650566113669 0.041513136313498 0.155738274628702 -0.429440865845481
14 -0.082747679815902 0.637680534343261 -0.118374842041615 0.034368772826487 0.051174745483102
15 -0.000640086820928 -0.234797332395675 -0.459334063336352 -0.002501508572398 0.269346529734756
16 -0.131824771443596 -0.004623154016922 -0.655244609228592 -0.029078025589644 0.145111628662700
10 11 12 13 14
0 0.069784006856630 0.032907743293299 0.002168645300373 -0.006879535317441 0.080041880997415
1 0.015608336391075 -0.028169397653097 0.007015162288336 0.016968718309578 -0.007472891857180
2 0.339964467132040 0.153306145587002 0.008676639292324 -0.035063878025492 0.373687356512898
3 -0.033845280564877 -0.202813901863044 0.032200572123136 0.093296121056535 -0.170130422996158
4 0.064279813746264 0.017651719281587 -0.054203321050918 -0.032063052570225 -0.068387270985538
5 -0.051302906253200 -0.133619387631552 0.046882960314796 -0.036984813374004 -0.083636586879375
6 0.426489654896832 0.013973791048614 0.004668021297451 0.161634327212810 0.637745251494516
7 0.162847423768258 -0.103047069403241 -0.056439429210488 0.041651300175251 -0.118114468749734
8 0.634343149576833 -0.191245730351037 -0.577300004816509 0.155646117299727 0.034553107803425
9 -0.270493040783212 -0.450082264577087 0.301078475389037 -0.429577473717874 0.051529032414407
10 3.720149487169123 0.475964658204597 0.638781430541387 0.019109408589759 -0.396573336727908
11 0.476027180015967 2.809824658893968 -0.172632499975440 -1.292879907801413 0.245925443212094
12 0.638813260228260 -0.172310591229219 3.892575419222998 -0.074551976696814 -0.492522322422677
13 0.019071620393553 -1.293117970523570 -0.074546551905533 3.529679834662522 -0.417258459868823
14 -0.396372132952770 0.246034541026155 -0.492887616113129 -0.416861897539406 4.063787376274807
15 -0.169163223828873 0.327010403803881 -0.447846514105423 -0.967853178453754 0.099762484391712
16 -0.364335960041129 0.157907016150465 -0.430402662167606 -0.221186681519299 0.405739032867423
15 16
0 -0.046032657672138 -0.043716690903742
1 0.037720940529024 0.058304641740561
2 -0.217720963916318 -0.211778726260504
3 0.266431009176527 0.357229686513141
4 -0.005371734157039 -0.044420426419830
5 -0.000589619664644 -0.131804016940357
6 -0.234751813471616 -0.004516771513517
7 -0.459345982194707 -0.655169058857686
8 -0.002487400780212 -0.029276540035790
9 0.269117009147723 0.145384887274621
10 -0.169230707242506 -0.364363839113482
11 0.327435746769515 0.157777915129838
12 -0.447869031577230 -0.430222157136824
13 -0.967674859234083 -0.221205305890049
14 0.100160852718925 0.405559832618926
15 3.182794241761772 1.100010935662328
16 1.100221702901055 3.697250880845626
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000000979448
Norm of residual vector 0 after precondition 0.0000000979448
1 0.3959793244 3.98e-14 9.79e-08 Y
Norm of residual vector 1 before precondition 0.0000001644273
Norm of residual vector 1 after precondition 0.0000001644273
2 0.8410861293 4.30e-11 1.64e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 0.9777126 0.0448329 -0.0425773 0.0016232 -0.0077179 0.0053851 0.1335964 0.0919174 -0.0823729 -0.0566391
2 0.0281881 -0.9779964 -0.0245278 -0.0003464 0.0053099 -0.0005090 0.0318590 0.0965069 0.0263521 -0.1335240
3 -0.2067589 0.0568274 -0.0856209 0.0049802 -0.0317807 0.0273732 0.6145670 0.4710992 -0.4050895 -0.2754530
4 -0.0047621 0.1941978 -0.0022272 -0.0024397 0.0131200 -0.0162717 0.0071099 0.2801495 0.2707399 -0.5833389
5 0.0224383 -0.0122603 0.9065431 -0.0188023 0.0278227 0.0061207 -0.2277500 0.2460470 -0.1400903 -0.0872480
6 0.0013613 -0.0201371 0.3407052 0.0031195 -0.2622467 -0.0525925 0.5588443 -0.5783736 0.0048154 -0.0192020
7 0.0025044 -0.0026054 0.1800557 0.0074171 0.1023881 0.0210893 0.1524524 0.1812264 0.2892262 0.3697371
8 -0.0001154 0.0028133 -0.0899847 -0.0974305 0.0583095 -0.0579625 -0.2596916 0.0892607 -0.3301849 0.0856442
9 -0.0002422 0.0004744 -0.1026037 -0.0792894 -0.6077137 -0.0728492 -0.2092283 0.0133192 -0.0287972 -0.0176849
10 0.0000170 0.0003410 -0.0333378 -0.1814554 0.4681250 -0.1570533 -0.0026737 0.0509596 -0.1104412 0.1465161
11 0.0000291 -0.0000678 -0.0050190 0.1843370 0.3885524 0.1050252 -0.0684564 -0.3692688 -0.1972532 -0.2471448
12 -0.0000016 0.0000726 0.0056907 -0.6617561 0.0204243 -0.4058865 0.0501208 -0.0214935 0.2538886 -0.0866611
13 -0.0000040 0.0000129 -0.0059050 -0.1542669 -0.3926567 0.0373591 -0.1599714 0.0697041 -0.2280352 0.0380004
14 -0.0000003 0.0000203 0.0085990 -0.5877786 0.1382657 0.0585401 0.0411174 -0.1523379 -0.2149357 -0.0781637
15 -0.0000003 0.0000011 0.0003603 -0.0440824 -0.0183182 0.1438232 -0.2588046 -0.2729025 -0.1131667 -0.4925897
16 -0.0000000 0.0000032 -0.0031445 -0.3020130 -0.0293549 0.7309238 0.0535796 0.0251008 -0.1667753 0.2138116
17 0.0000000 -0.0000006 0.0040739 0.1284696 -0.0309562 -0.4762821 -0.0205242 -0.0564512 -0.5362718 0.1565226
11 12 13 14 15 16 17
1 -0.0278378 -0.0069458 -0.0342634 -0.0157573 0.0113725 -0.0427899 -0.0220679
2 0.0452088 0.0264669 0.0916497 -0.0120311 -0.0212470 0.0298385 0.0201926
3 -0.1429200 -0.0405132 -0.1640007 -0.0800880 0.0538903 -0.2044583 -0.1059377
4 0.2654459 0.1676768 0.5327548 -0.0352923 -0.1271374 0.2252172 0.1375249
5 -0.1334102 -0.1151086 -0.0499683 -0.0120643 0.0312762 0.0321653 0.0081705
6 -0.0980844 0.2905819 0.2305789 0.0667399 0.0093552 0.0721293 -0.0374462
7 0.3853309 0.1834809 0.1201241 -0.2556287 -0.2571833 -0.5572346 -0.2046854
8 -0.1984596 0.2913842 0.4878258 0.4003283 0.1651711 -0.2133921 -0.4342903
9 -0.4061091 -0.1690759 0.2220380 -0.4277636 -0.3319905 -0.1659358 -0.0044257
10 -0.3790825 0.5161057 -0.0155316 -0.3844166 -0.1819322 0.2005168 0.2355372
11 0.0583102 -0.2916567 0.2201778 -0.5341976 0.2531817 -0.1157129 -0.2517821
12 -0.0297695 -0.1522088 0.0109799 -0.0460100 0.4624519 -0.2492727 0.1383845
13 0.4207911 0.3963079 -0.2086636 -0.3491501 0.3281016 0.2796202 -0.2239064
14 0.2146069 -0.2275276 -0.0665973 0.0904926 -0.5465648 0.2085822 -0.3194877
15 0.0536325 0.3495860 -0.3330089 0.1092477 -0.1537735 -0.5165529 0.2062235
16 0.0356208 -0.0562024 0.2744591 -0.0159862 0.1500072 -0.0614889 0.4366172
17 0.3883654 -0.1259202 0.1982320 0.0348083 -0.1097670 -0.0830611 0.4621528
alpha_old
1 2 3 4 5 6 7 8 9 10
1 -0.9777126 -0.0448329 -0.0426152 -0.0004119 0.0077725 0.0824446 0.1022708 -0.1053353 -0.0825806 0.0461943
2 -0.0281881 0.9779964 -0.0244647 -0.0018218 -0.0049567 0.0484100 -0.0063445 -0.0877655 -0.1050795 -0.1067761
3 0.2067589 -0.0568274 -0.0857932 0.0003357 0.0321013 0.3792970 0.4689103 -0.5353906 -0.4033523 0.2302167
4 0.0047621 -0.1941978 -0.0018683 -0.0099593 -0.0116788 0.1494013 -0.1461879 -0.2158569 -0.3983761 -0.6072499
5 -0.0224383 0.0122603 0.9065538 0.0170923 -0.0278777 -0.1477398 -0.1792307 -0.2507034 -0.1392071 0.1293625
6 -0.0013613 0.0201371 0.3404637 0.0052278 0.2591804 0.3291575 0.4760308 0.5581213 -0.0392834 0.0918598
7 -0.0025044 0.0026054 0.1802355 -0.0164796 -0.1001452 0.1637038 0.0429186 -0.1539090 0.4902025 -0.3283486
8 0.0001154 -0.0028134 -0.0902301 0.1188091 -0.0637334 -0.2324972 -0.1315308 -0.1287694 -0.0534693 0.3182309
9 0.0002422 -0.0004744 -0.1025931 0.0914041 0.6032630 -0.0725347 -0.2152577 0.0145696 -0.0641940 0.2490777
10 -0.0000170 -0.0003410 -0.0329427 0.1914148 -0.4757588 0.0745063 -0.0703304 -0.0344204 0.0376655 0.4624295
11 -0.0000291 0.0000677 -0.0056707 -0.1858853 -0.3841844 -0.2373210 0.1440039 0.3023328 -0.2790955 -0.0804020
12 0.0000016 -0.0000725 0.0073381 0.6894545 -0.0407834 0.3375569 -0.2415403 0.1335424 -0.0198840 -0.0934857
13 0.0000040 -0.0000130 -0.0057305 0.1665986 0.3914156 -0.2013862 -0.0277492 -0.1167897 -0.0207005 -0.0532147
14 0.0000003 -0.0000202 0.0104605 0.5909594 -0.1397550 -0.1542341 0.2094264 0.0738563 -0.1059869 -0.1248993
15 0.0000003 -0.0000010 0.0008997 0.0285545 0.0246777 -0.3177587 -0.0470748 0.2370803 -0.4961605 -0.0677087
16 0.0000000 -0.0000029 -0.0003847 0.2291113 0.0618481 -0.5169654 0.5414561 -0.2177292 0.2345136 -0.1278875
11 12 13 14 15 16
1 0.0033873 -0.0300585 0.0168728 0.0062633 0.0353445 0.0319449
2 -0.0095934 0.0871976 0.0096197 -0.0194394 -0.0262488 -0.0223254
3 0.0254978 -0.1443899 0.0850672 0.0282241 0.1690568 0.1526203
4 -0.0687317 0.5115305 0.0208360 -0.1099952 -0.1942885 -0.1668974
5 0.1290466 -0.0575808 0.0144922 0.0213847 -0.0181581 -0.0314880
6 -0.1809220 0.3255831 -0.0607724 0.0281915 -0.0783945 0.0066742
7 -0.2485451 0.0886030 0.2135894 -0.2749158 0.4074218 0.4468927
8 -0.1140619 0.5529135 -0.3242101 0.3056393 0.0324708 0.5120135
9 0.3376843 0.2433204 0.3402296 -0.4297609 0.1483601 0.0636207
10 -0.3626794 0.2438413 0.3042591 -0.3180271 -0.0722195 -0.3448067
11 0.2859964 0.0681524 0.6035625 0.1853078 0.0247500 0.2821840
12 0.1578457 -0.0276474 0.1240108 0.4074995 0.3283867 -0.1027546
13 -0.5743602 -0.1893454 0.4364138 0.2964084 -0.3251486 0.1049104
14 0.1168035 -0.1949889 -0.1606304 -0.4358101 -0.3874593 0.3376815
15 -0.3986826 -0.1749218 -0.1792467 -0.2012304 0.5699538 -0.0411756
16 0.1248799 0.2399059 0.0305231 0.1092184 0.2045506 -0.3802243
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 0.9777126 0.0448329 -0.0425773 0.0016232 -0.0077179 0.0053851 0.1335964 0.0919174 -0.0823729 -0.0566391
2 0.0281881 -0.9779964 -0.0245278 -0.0003464 0.0053099 -0.0005090 0.0318590 0.0965069 0.0263521 -0.1335240
3 -0.2067589 0.0568274 -0.0856209 0.0049802 -0.0317807 0.0273732 0.6145670 0.4710992 -0.4050895 -0.2754530
4 -0.0047621 0.1941978 -0.0022272 -0.0024397 0.0131200 -0.0162717 0.0071099 0.2801495 0.2707399 -0.5833389
5 0.0224383 -0.0122603 0.9065431 -0.0188023 0.0278227 0.0061207 -0.2277500 0.2460470 -0.1400903 -0.0872480
6 0.0013613 -0.0201371 0.3407052 0.0031195 -0.2622467 -0.0525925 0.5588443 -0.5783736 0.0048154 -0.0192020
7 0.0025044 -0.0026054 0.1800557 0.0074171 0.1023881 0.0210893 0.1524524 0.1812264 0.2892262 0.3697371
8 -0.0001154 0.0028133 -0.0899847 -0.0974305 0.0583095 -0.0579625 -0.2596916 0.0892607 -0.3301849 0.0856442
9 -0.0002422 0.0004744 -0.1026037 -0.0792894 -0.6077137 -0.0728492 -0.2092283 0.0133192 -0.0287972 -0.0176849
10 0.0000170 0.0003410 -0.0333378 -0.1814554 0.4681250 -0.1570533 -0.0026737 0.0509596 -0.1104412 0.1465161
11 0.0000291 -0.0000678 -0.0050190 0.1843370 0.3885524 0.1050252 -0.0684564 -0.3692688 -0.1972532 -0.2471448
12 -0.0000016 0.0000726 0.0056907 -0.6617561 0.0204243 -0.4058865 0.0501208 -0.0214935 0.2538886 -0.0866611
13 -0.0000040 0.0000129 -0.0059050 -0.1542669 -0.3926567 0.0373591 -0.1599714 0.0697041 -0.2280352 0.0380004
14 -0.0000003 0.0000203 0.0085990 -0.5877786 0.1382657 0.0585401 0.0411174 -0.1523379 -0.2149357 -0.0781637
15 -0.0000003 0.0000011 0.0003603 -0.0440824 -0.0183182 0.1438232 -0.2588046 -0.2729025 -0.1131667 -0.4925897
16 -0.0000000 0.0000032 -0.0031445 -0.3020130 -0.0293549 0.7309238 0.0535796 0.0251008 -0.1667753 0.2138116
17 0.0000000 -0.0000006 0.0040739 0.1284696 -0.0309562 -0.4762821 -0.0205242 -0.0564512 -0.5362718 0.1565226
11 12 13 14 15 16 17
1 -0.0278378 -0.0069458 -0.0342634 -0.0157573 0.0113725 -0.0427899 -0.0220679
2 0.0452088 0.0264669 0.0916497 -0.0120311 -0.0212470 0.0298385 0.0201926
3 -0.1429200 -0.0405132 -0.1640007 -0.0800880 0.0538903 -0.2044583 -0.1059377
4 0.2654459 0.1676768 0.5327548 -0.0352923 -0.1271374 0.2252172 0.1375249
5 -0.1334102 -0.1151086 -0.0499683 -0.0120643 0.0312762 0.0321653 0.0081705
6 -0.0980844 0.2905819 0.2305789 0.0667399 0.0093552 0.0721293 -0.0374462
7 0.3853309 0.1834809 0.1201241 -0.2556287 -0.2571833 -0.5572346 -0.2046854
8 -0.1984596 0.2913842 0.4878258 0.4003283 0.1651711 -0.2133921 -0.4342903
9 -0.4061091 -0.1690759 0.2220380 -0.4277636 -0.3319905 -0.1659358 -0.0044257
10 -0.3790825 0.5161057 -0.0155316 -0.3844166 -0.1819322 0.2005168 0.2355372
11 0.0583102 -0.2916567 0.2201778 -0.5341976 0.2531817 -0.1157129 -0.2517821
12 -0.0297695 -0.1522088 0.0109799 -0.0460100 0.4624519 -0.2492727 0.1383845
13 0.4207911 0.3963079 -0.2086636 -0.3491501 0.3281016 0.2796202 -0.2239064
14 0.2146069 -0.2275276 -0.0665973 0.0904926 -0.5465648 0.2085822 -0.3194877
15 0.0536325 0.3495860 -0.3330089 0.1092477 -0.1537735 -0.5165529 0.2062235
16 0.0356208 -0.0562024 0.2744591 -0.0159862 0.1500072 -0.0614889 0.4366172
17 0.3883654 -0.1259202 0.1982320 0.0348083 -0.1097670 -0.0830611 0.4621528
Procedure converged for 2 root(s).
EOM CC2 R0 for root 0 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 1 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 122 DPD File2: RIA 1 0
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) 0.000029484795039 0.000174175766571
1 ( 1) 0.003233001960560 -0.001195458871395
2 ( 2) -0.000251650132266 0.000207842335494
File 122 DPD File2: RIA 1 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 122 DPD File2: RIA 1 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) -0.684245616444029 -0.083340726822848 0.057852141738280 -0.001238181229313 0.009813461640427 -0.001907298566929
File 122 DPD File2: RIA 1 0
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) -0.003046379951183 -0.001197232881434 -0.000097906657469
EOM CC2 R0 for root 1 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 1 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 1
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 2
Irrep: 1 row = 0 col = 8
Irrep: 2 row = 1 col = 6
Irrep: 3 row = 1 col = 3
File 122 DPD File2: RIA 1 1
Matrix for Irrep 0
----------------------------------------
0 1
( 8) ( 9)
0 ( 0) -0.000001501371929 0.000162965961797
1 ( 1) 0.006019162066152 -0.000924964240480
2 ( 2) -0.000526548152957 0.000780366778509
File 122 DPD File2: RIA 1 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
File 122 DPD File2: RIA 1 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 3) 0.074827605688425 -0.687127526620253 0.027141253264010 0.001483935849912 0.030813633257043 -0.000015957276864
File 122 DPD File2: RIA 1 1
Matrix for Irrep 3
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 4) -0.006625566018418 -0.002838434051055 -0.000491963730571
Final Energetic Summary for Converged Roots of Irrep A2
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 3 10.775 86907.4 0.3959793244 -75.8265539332
Largest components of excited wave function #3:
3 13 -0.6842456164
3 14 -0.0833407268
3 15 0.0578521417
3 17 0.0098134616
1 8 0.0032330020
3 4 13 13 -0.0552000414
4 3 13 13 -0.0552000414
3 3 10 13 0.0528674026
3 3 13 10 0.0528674026
2 3 2 13 0.0374006826
EOM State 4 22.887 184597.1 0.8410861293 -75.3814471284
Largest components of excited wave function #4:
3 14 -0.6871275266
3 13 0.0748276057
3 17 0.0308136333
3 15 0.0271412533
4 10 -0.0066255660
3 3 10 14 0.0423138399
3 3 14 10 0.0423138399
3 4 14 14 -0.0395731920
4 3 14 14 -0.0395731920
3 4 14 13 -0.0318278260
Symmetry of excited state: B1
Symmetry of right eigenvector: B1
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...Done.
DPD File2: CME 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) 0.000331716834879 -0.000081556004610 0.000098755129984
1 ( 1) 0.003220084945956 -0.001113431746513 -0.000375920175742
2 ( 2) 0.004204532016003 0.002637195111679 -0.004811646509171
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) 0.701839192931252 -0.075164890698153 -0.026450532264629 0.016742479881033 0.023458239862109 0.010398036675686 -0.002575207915958 -0.006308614377937
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) 0.003523574325551 0.003889710526811
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) 0.000441987212639 -0.000027244304225 0.000199655099995
1 ( 1) -0.009226981119803 -0.010207233286392 -0.002536173890681
2 ( 2) 0.001935799756666 0.013992390455158 -0.009958594102854
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) -0.078737238830557 -0.687877420475237 -0.131926471846740 -0.023815466929036 -0.008351089481893 0.034326091942901 -0.011189152807532 -0.014896681980265
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) 0.022772636462378 0.006701329581411
resetting norm
Iter=1 L=2 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1
0 0.425109102716922 0.001556901369068
1 -0.000000000000000 1.034256876983263
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.5449975075796
Norm of residual vector 0 after precondition 0.5449975075796
1 0.4251091027 4.25e-01 5.45e-01 N
Norm of residual vector af preconditioning 0.2117033410084
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.5648780197814
Norm of residual vector 1 after precondition 0.5648780197814
2 1.0342568770 1.03e+00 5.65e-01 N
Norm of residual vector af preconditioning 0.2087878002479
Norm of final new C in schmidt_add(): 0.999999999999997
Iter=2 L=4 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0217039297861
Norm of residual vector 0 after precondition 0.0217039297861
1 0.3186156605 -1.06e-01 2.17e-02 N
Norm of residual vector af preconditioning 0.0091337367524
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0368497290964
Norm of residual vector 1 after precondition 0.0368497290964
2 0.9293811269 -1.05e-01 3.68e-02 N
Norm of residual vector af preconditioning 0.0320646684823
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=3 L=6 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
5
0 -0.000374034709611
1 0.006116531948676
2 0.003047835435855
3 0.186391698363030
4 -0.001199807030725
5 1.387545905828579
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0053253292208
Norm of residual vector 0 after precondition 0.0053253292208
1 0.3183403992 -2.75e-04 5.33e-03 N
Norm of residual vector af preconditioning 0.0013569675273
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0317224126080
Norm of residual vector 1 after precondition 0.0317224126080
2 0.9271905059 -2.19e-03 3.17e-02 N
Norm of residual vector af preconditioning 0.0120475475834
Norm of final new C in schmidt_add(): 0.999999999999999
Iter=4 L=8 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
5 6 7
0 -0.000374034709611 -0.020350899186045 0.001465889165857
1 0.006116531948676 -0.021404631947953 -0.013566300401205
2 0.003047835435855 -0.081249826378559 0.017831095539590
3 0.186391698363030 -0.105542828383365 -0.016972198161473
4 -0.001199807030725 0.625409196390464 0.112958796234141
5 1.387545905828579 0.124621821781908 0.476384253917144
6 0.124718720750949 3.615082196971746 -0.554172428122108
7 0.476525203074685 -0.554403299045627 3.429836209245752
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0007567995403
Norm of residual vector 0 after precondition 0.0007567995403
1 0.3183314444 -8.95e-06 7.57e-04 N
Norm of residual vector af preconditioning 0.0002507436748
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0125928241019
Norm of residual vector 1 after precondition 0.0125928241019
2 0.9266614491 -5.29e-04 1.26e-02 N
Norm of residual vector af preconditioning 0.0053537470274
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=5 L=10 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0001044330596
Norm of residual vector 0 after precondition 0.0001044330596
1 0.3183310063 -4.38e-07 1.04e-04 N
Norm of residual vector af preconditioning 0.0000295068453
Norm of final new C in schmidt_add(): 1.000000000000002
Norm of residual vector 1 before precondition 0.0021149235022
Norm of residual vector 1 after precondition 0.0021149235022
2 0.9265778859 -8.36e-05 2.11e-03 N
Norm of residual vector af preconditioning 0.0008530293353
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=6 L=12 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
10 0.059936629631695 0.009702881072862 0.282450836698085 0.160717203318110 0.036461458306452
11 0.016838107706841 0.022897491267966 0.080173126906233 0.165016516199960 0.013198289994359
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
10 0.039062022407521 -0.301780413139098 0.199057531598505 -0.729502135863118 0.545315750224762
11 0.110313947977450 -0.241100361411771 0.305125218016428 -0.388773221023703 -0.263957535551974
10 11
0 0.061427340915633 0.017306786078519
1 0.010693021802007 0.022817511552702
2 0.282295846500064 0.080316142102738
3 0.160670680488063 0.165127783721796
4 0.036660428429177 0.013112687041349
5 0.039830120319112 0.110899958911838
6 -0.301635926120937 -0.240351791460375
7 0.199298749369418 0.305462357786916
8 -0.729483043610561 -0.388708539495815
9 0.545417255325770 -0.264359517873780
10 3.513333792899703 0.110919653566333
11 0.110091066619000 2.621222941250657
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000126002617
Norm of residual vector 0 after precondition 0.0000126002617
1 0.3183310469 4.06e-08 1.26e-05 N
Norm of residual vector af preconditioning 0.0000031126517
Norm of final new C in schmidt_add(): 1.000000000000001
Norm of residual vector 1 before precondition 0.0004833013124
Norm of residual vector 1 after precondition 0.0004833013124
2 0.9265767706 -1.12e-06 4.83e-04 N
Norm of residual vector af preconditioning 0.0002048396349
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=7 L=14 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
10 0.059936629631695 0.009702881072862 0.282450836698085 0.160717203318110 0.036461458306452
11 0.016838107706841 0.022897491267966 0.080173126906233 0.165016516199960 0.013198289994359
12 -0.047781249642615 -0.028527289655955 -0.220546807493861 -0.227669492348633 0.016685849359829
13 -0.001444891839914 -0.007474469349064 -0.003015355525967 -0.030032972921815 0.037626782391373
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
10 0.039062022407521 -0.301780413139098 0.199057531598505 -0.729502135863118 0.545315750224762
11 0.110313947977450 -0.241100361411771 0.305125218016428 -0.388773221023703 -0.263957535551974
12 -0.003287383043485 -0.041410378960866 0.188593624900035 -0.039191059723880 0.396343214757363
13 -0.006669804354448 -0.113903281227669 0.046987271472205 0.150535654452366 -0.158429391430783
10 11 12 13
0 0.061427340915633 0.017306786078519 -0.049025484073114 -0.002554599458631
1 0.010693021802007 0.022817511552702 -0.028868073917688 -0.008040930308232
2 0.282295846500064 0.080316142102738 -0.220183033959185 -0.002784381336941
3 0.160670680488063 0.165127783721796 -0.227322485106456 -0.029834484243114
4 0.036660428429177 0.013112687041349 0.017048999875609 0.037259994944996
5 0.039830120319112 0.110899958911838 -0.002239454439397 -0.007219139268512
6 -0.301635926120937 -0.240351791460375 -0.041633084010965 -0.114087114037136
7 0.199298749369418 0.305462357786916 0.188160529506437 0.046798714314713
8 -0.729483043610561 -0.388708539495815 -0.038545155480099 0.150910522497027
9 0.545417255325770 -0.264359517873780 0.396845128661916 -0.158579353458267
10 3.513333792899703 0.110919653566333 -0.608960152201105 0.343208217066889
11 0.110091066619000 2.621222941250657 -0.190979544433785 -1.060016091226085
12 -0.609147299272742 -0.191436728350012 3.961103870224457 -0.089365780791616
13 0.343255335591367 -1.060220145667445 -0.089298083610015 2.945758034711315
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000014387677
Norm of residual vector 0 after precondition 0.0000014387677
1 0.3183310439 -3.07e-09 1.44e-06 N
Norm of residual vector af preconditioning 0.0000004154636
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0001368060872
Norm of residual vector 1 after precondition 0.0001368060872
2 0.9265765416 -2.29e-07 1.37e-04 N
Norm of residual vector af preconditioning 0.0000521787304
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=8 L=16 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
10 0.059936629631695 0.009702881072862 0.282450836698085 0.160717203318110 0.036461458306452
11 0.016838107706841 0.022897491267966 0.080173126906233 0.165016516199960 0.013198289994359
12 -0.047781249642615 -0.028527289655955 -0.220546807493861 -0.227669492348633 0.016685849359829
13 -0.001444891839914 -0.007474469349064 -0.003015355525967 -0.030032972921815 0.037626782391373
14 -0.021051074250684 -0.004537934557692 -0.092281880721479 -0.061319411590083 0.115758228734448
15 -0.009827614441147 0.013366875976248 -0.042541510673875 0.066729929181910 0.062802294092007
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
10 0.039062022407521 -0.301780413139098 0.199057531598505 -0.729502135863118 0.545315750224762
11 0.110313947977450 -0.241100361411771 0.305125218016428 -0.388773221023703 -0.263957535551974
12 -0.003287383043485 -0.041410378960866 0.188593624900035 -0.039191059723880 0.396343214757363
13 -0.006669804354448 -0.113903281227669 0.046987271472205 0.150535654452366 -0.158429391430783
14 -0.063409381085183 0.205427028867783 -0.106331823231279 0.313989415139267 0.077206777578190
15 -0.005694191088021 0.070889489209554 -0.196263590461585 -0.042480157839395 -0.219425683472245
10 11 12 13 14
0 0.061427340915633 0.017306786078519 -0.049025484073114 -0.002554599458631 -0.021872881403207
1 0.010693021802007 0.022817511552702 -0.028868073917688 -0.008040930308232 -0.005431218898760
2 0.282295846500064 0.080316142102738 -0.220183033959185 -0.002784381336941 -0.092092664274678
3 0.160670680488063 0.165127783721796 -0.227322485106456 -0.029834484243114 -0.060919709300875
4 0.036660428429177 0.013112687041349 0.017048999875609 0.037259994944996 0.116562724808058
5 0.039830120319112 0.110899958911838 -0.002239454439397 -0.007219139268512 -0.062394406756938
6 -0.301635926120937 -0.240351791460375 -0.041633084010965 -0.114087114037136 0.205278700889771
7 0.199298749369418 0.305462357786916 0.188160529506437 0.046798714314713 -0.106917217692722
8 -0.729483043610561 -0.388708539495815 -0.038545155480099 0.150910522497027 0.314672048126011
9 0.545417255325770 -0.264359517873780 0.396845128661916 -0.158579353458267 0.077727615258311
10 3.513333792899703 0.110919653566333 -0.608960152201105 0.343208217066889 -0.202978276919443
11 0.110091066619000 2.621222941250657 -0.190979544433785 -1.060016091226085 -0.381061580087271
12 -0.609147299272742 -0.191436728350012 3.961103870224457 -0.089365780791616 -0.506944009503803
13 0.343255335591367 -1.060220145667445 -0.089298083610015 2.945758034711315 0.340107308283499
14 -0.203368579959568 -0.381529108438657 -0.507237972533631 0.340025063318422 3.483986665871906
15 0.043930847178215 -0.018006833922320 0.100556989461981 0.778232030404444 -0.164160879817862
15
0 -0.009101458903573
1 0.014157954179081
2 -0.042538386874807
3 0.066838140592766
4 0.062765311640929
5 -0.006268950070963
6 0.071158905975271
7 -0.195869365055935
8 -0.042483036947161
9 -0.219414441449087
10 0.044318701301665
11 -0.018246929705211
12 0.100340464796105
13 0.777972516427937
14 -0.164547867900767
15 3.108713362073534
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000001496963
Norm of residual vector 0 after precondition 0.0000001496963
1 0.3183310436 -2.58e-10 1.50e-07 Y
Norm of residual vector 1 before precondition 0.0000311246011
Norm of residual vector 1 after precondition 0.0000311246011
2 0.9265764513 -9.03e-08 3.11e-05 N
Norm of residual vector af preconditioning 0.0000132059906
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=9 L=17 resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
10 0.059936629631695 0.009702881072862 0.282450836698085 0.160717203318110 0.036461458306452
11 0.016838107706841 0.022897491267966 0.080173126906233 0.165016516199960 0.013198289994359
12 -0.047781249642615 -0.028527289655955 -0.220546807493861 -0.227669492348633 0.016685849359829
13 -0.001444891839914 -0.007474469349064 -0.003015355525967 -0.030032972921815 0.037626782391373
14 -0.021051074250684 -0.004537934557692 -0.092281880721479 -0.061319411590083 0.115758228734448
15 -0.009827614441147 0.013366875976248 -0.042541510673875 0.066729929181910 0.062802294092007
16 -0.001058788558029 -0.027766318361894 -0.004519521774099 -0.141392941129189 -0.018767574805963
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
10 0.039062022407521 -0.301780413139098 0.199057531598505 -0.729502135863118 0.545315750224762
11 0.110313947977450 -0.241100361411771 0.305125218016428 -0.388773221023703 -0.263957535551974
12 -0.003287383043485 -0.041410378960866 0.188593624900035 -0.039191059723880 0.396343214757363
13 -0.006669804354448 -0.113903281227669 0.046987271472205 0.150535654452366 -0.158429391430783
14 -0.063409381085183 0.205427028867783 -0.106331823231279 0.313989415139267 0.077206777578190
15 -0.005694191088021 0.070889489209554 -0.196263590461585 -0.042480157839395 -0.219425683472245
16 0.048228658620424 -0.087139579014354 0.363459677084575 0.241397875592917 -0.012627823691466
10 11 12 13 14
0 0.061427340915633 0.017306786078519 -0.049025484073114 -0.002554599458631 -0.021872881403207
1 0.010693021802007 0.022817511552702 -0.028868073917688 -0.008040930308232 -0.005431218898760
2 0.282295846500064 0.080316142102738 -0.220183033959185 -0.002784381336941 -0.092092664274678
3 0.160670680488063 0.165127783721796 -0.227322485106456 -0.029834484243114 -0.060919709300875
4 0.036660428429177 0.013112687041349 0.017048999875609 0.037259994944996 0.116562724808058
5 0.039830120319112 0.110899958911838 -0.002239454439397 -0.007219139268512 -0.062394406756938
6 -0.301635926120937 -0.240351791460375 -0.041633084010965 -0.114087114037136 0.205278700889771
7 0.199298749369418 0.305462357786916 0.188160529506437 0.046798714314713 -0.106917217692722
8 -0.729483043610561 -0.388708539495815 -0.038545155480099 0.150910522497027 0.314672048126011
9 0.545417255325770 -0.264359517873780 0.396845128661916 -0.158579353458267 0.077727615258311
10 3.513333792899703 0.110919653566333 -0.608960152201105 0.343208217066889 -0.202978276919443
11 0.110091066619000 2.621222941250657 -0.190979544433785 -1.060016091226085 -0.381061580087271
12 -0.609147299272742 -0.191436728350012 3.961103870224457 -0.089365780791616 -0.506944009503803
13 0.343255335591367 -1.060220145667445 -0.089298083610015 2.945758034711315 0.340107308283499
14 -0.203368579959568 -0.381529108438657 -0.507237972533631 0.340025063318422 3.483986665871906
15 0.043930847178215 -0.018006833922320 0.100556989461981 0.778232030404444 -0.164160879817862
16 -0.036946982172507 -0.166931798786958 -0.244603303660145 0.112719529632924 0.167806946528101
15 16
0 -0.009101458903573 -0.001663386271262
1 0.014157954179081 -0.028339740798639
2 -0.042538386874807 -0.004573801757399
3 0.066838140592766 -0.141263831471650
4 0.062765311640929 -0.018484297780723
5 -0.006268950070963 0.048377923886510
6 0.071158905975271 -0.086816914233397
7 -0.195869365055935 0.363900571408432
8 -0.042483036947161 0.241209003620935
9 -0.219414441449087 -0.013131256669186
10 0.044318701301665 -0.036040315491532
11 -0.018246929705211 -0.166686278210708
12 0.100340464796105 -0.244672512576074
13 0.777972516427937 0.112196935896005
14 -0.164547867900767 0.167873299701024
15 3.108713362073534 -0.947058829110322
16 -0.947393030140439 3.254562319698093
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000001497679
Norm of residual vector 0 after precondition 0.0000001497679
1 0.3183310436 -6.31e-14 1.50e-07 Y
Norm of residual vector 1 before precondition 0.0000072155098
Norm of residual vector 1 after precondition 0.0000072155098
2 0.9265764493 -2.04e-09 7.22e-06 N
Norm of residual vector af preconditioning 0.0000022590265
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=10 L=18 resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
10 0.059936629631695 0.009702881072862 0.282450836698085 0.160717203318110 0.036461458306452
11 0.016838107706841 0.022897491267966 0.080173126906233 0.165016516199960 0.013198289994359
12 -0.047781249642615 -0.028527289655955 -0.220546807493861 -0.227669492348633 0.016685849359829
13 -0.001444891839914 -0.007474469349064 -0.003015355525967 -0.030032972921815 0.037626782391373
14 -0.021051074250684 -0.004537934557692 -0.092281880721479 -0.061319411590083 0.115758228734448
15 -0.009827614441147 0.013366875976248 -0.042541510673875 0.066729929181910 0.062802294092007
16 -0.001058788558029 -0.027766318361894 -0.004519521774099 -0.141392941129189 -0.018767574805963
17 -0.024427576602234 -0.021833016101107 -0.113036384806435 -0.143868034366662 0.019057048474690
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
10 0.039062022407521 -0.301780413139098 0.199057531598505 -0.729502135863118 0.545315750224762
11 0.110313947977450 -0.241100361411771 0.305125218016428 -0.388773221023703 -0.263957535551974
12 -0.003287383043485 -0.041410378960866 0.188593624900035 -0.039191059723880 0.396343214757363
13 -0.006669804354448 -0.113903281227669 0.046987271472205 0.150535654452366 -0.158429391430783
14 -0.063409381085183 0.205427028867783 -0.106331823231279 0.313989415139267 0.077206777578190
15 -0.005694191088021 0.070889489209554 -0.196263590461585 -0.042480157839395 -0.219425683472245
16 0.048228658620424 -0.087139579014354 0.363459677084575 0.241397875592917 -0.012627823691466
17 0.017435265398579 0.212257586804244 -0.005080146619458 0.304048602899626 -0.210605858172881
10 11 12 13 14
0 0.061427340915633 0.017306786078519 -0.049025484073114 -0.002554599458631 -0.021872881403207
1 0.010693021802007 0.022817511552702 -0.028868073917688 -0.008040930308232 -0.005431218898760
2 0.282295846500064 0.080316142102738 -0.220183033959185 -0.002784381336941 -0.092092664274678
3 0.160670680488063 0.165127783721796 -0.227322485106456 -0.029834484243114 -0.060919709300875
4 0.036660428429177 0.013112687041349 0.017048999875609 0.037259994944996 0.116562724808058
5 0.039830120319112 0.110899958911838 -0.002239454439397 -0.007219139268512 -0.062394406756938
6 -0.301635926120937 -0.240351791460375 -0.041633084010965 -0.114087114037136 0.205278700889771
7 0.199298749369418 0.305462357786916 0.188160529506437 0.046798714314713 -0.106917217692722
8 -0.729483043610561 -0.388708539495815 -0.038545155480099 0.150910522497027 0.314672048126011
9 0.545417255325770 -0.264359517873780 0.396845128661916 -0.158579353458267 0.077727615258311
10 3.513333792899703 0.110919653566333 -0.608960152201105 0.343208217066889 -0.202978276919443
11 0.110091066619000 2.621222941250657 -0.190979544433785 -1.060016091226085 -0.381061580087271
12 -0.609147299272742 -0.191436728350012 3.961103870224457 -0.089365780791616 -0.506944009503803
13 0.343255335591367 -1.060220145667445 -0.089298083610015 2.945758034711315 0.340107308283499
14 -0.203368579959568 -0.381529108438657 -0.507237972533631 0.340025063318422 3.483986665871906
15 0.043930847178215 -0.018006833922320 0.100556989461981 0.778232030404444 -0.164160879817862
16 -0.036946982172507 -0.166931798786958 -0.244603303660145 0.112719529632924 0.167806946528101
17 -0.082150454285227 -0.157183680736947 0.421344581537031 0.140460637243820 -0.408757310424939
15 16 17
0 -0.009101458903573 -0.001663386271262 -0.024146793941565
1 0.014157954179081 -0.028339740798639 -0.021132012972083
2 -0.042538386874807 -0.004573801757399 -0.113264362918848
3 0.066838140592766 -0.141263831471650 -0.144112408568372
4 0.062765311640929 -0.018484297780723 0.018256178033517
5 -0.006268950070963 0.048377923886510 0.016857937091295
6 0.071158905975271 -0.086816914233397 0.212390207274648
7 -0.195869365055935 0.363900571408432 -0.005472824904763
8 -0.042483036947161 0.241209003620935 0.303861651338333
9 -0.219414441449087 -0.013131256669186 -0.210169126877091
10 0.044318701301665 -0.036040315491532 -0.082089791663348
11 -0.018246929705211 -0.166686278210708 -0.157243890593412
12 0.100340464796105 -0.244672512576074 0.421053709607917
13 0.777972516427937 0.112196935896005 0.140531913442412
14 -0.164547867900767 0.167873299701024 -0.408933702174642
15 3.108713362073534 -0.947058829110322 0.069264955648034
16 -0.947393030140439 3.254562319698093 0.608728066089026
17 0.069608714303863 0.609414096557487 4.001884198910343
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000001477537
Norm of residual vector 0 after precondition 0.0000001477537
1 0.3183310436 -1.42e-12 1.48e-07 Y
Norm of residual vector 1 before precondition 0.0000010894619
Norm of residual vector 1 after precondition 0.0000010894619
2 0.9265764510 1.70e-09 1.09e-06 N
Norm of residual vector af preconditioning 0.0000004144491
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=11 L=19 resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.425109102716922 0.001556901369068 0.495870805898887 0.069015087507084 0.016837885099166
1 -0.000000000000000 1.034256876983263 -0.062091711821834 0.510167031428480 0.000252377827592
2 0.495654882161657 -0.063693406108436 2.633706282869699 0.327877446243778 0.192321453872424
3 0.069090747779807 0.510321914118900 0.327877446306799 3.629567866800162 0.156128107047266
4 0.019099890836849 0.001017617275487 0.190984137751019 0.155512487125111 2.120939611303712
5 -0.000087051532266 0.007061501133727 0.002440694230495 0.185979267043807 -0.001568630956928
6 -0.020406709232869 -0.021834877943002 -0.081321053068175 -0.105944004425350 0.625648480534718
7 0.001532682814875 -0.012880311266984 0.017858461263891 -0.017267081197308 0.113123783387171
8 -0.038834826856643 -0.034163183017362 -0.195390733322317 -0.268614228247252 -0.162342677433511
9 0.001638207931541 -0.032030476427789 0.002753748785281 -0.200590126765075 -0.095946507085808
10 0.059936629631695 0.009702881072862 0.282450836698085 0.160717203318110 0.036461458306452
11 0.016838107706841 0.022897491267966 0.080173126906233 0.165016516199960 0.013198289994359
12 -0.047781249642615 -0.028527289655955 -0.220546807493861 -0.227669492348633 0.016685849359829
13 -0.001444891839914 -0.007474469349064 -0.003015355525967 -0.030032972921815 0.037626782391373
14 -0.021051074250684 -0.004537934557692 -0.092281880721479 -0.061319411590083 0.115758228734448
15 -0.009827614441147 0.013366875976248 -0.042541510673875 0.066729929181910 0.062802294092007
16 -0.001058788558029 -0.027766318361894 -0.004519521774099 -0.141392941129189 -0.018767574805963
17 -0.024427576602234 -0.021833016101107 -0.113036384806435 -0.143868034366662 0.019057048474690
18 -0.026374536738213 -0.030199263397349 -0.125563334484834 -0.199189907008140 -0.059188692485068
5 6 7 8 9
0 -0.000374034709611 -0.020350899186045 0.001465889165857 -0.038857375222418 0.002035231325949
1 0.006116531948676 -0.021404631947953 -0.013566300401205 -0.033558624878309 -0.030806735474875
2 0.003047835435855 -0.081249826378559 0.017831095539590 -0.195306750262238 0.002681952990497
3 0.186391698363030 -0.105542828383365 -0.016972198161473 -0.268857995643967 -0.200916086102614
4 -0.001199807030725 0.625409196390464 0.112958796234141 -0.162633194802657 -0.096442125647852
5 1.387545905828579 0.124621821781908 0.476384253917144 0.076019318684009 -0.008847048647421
6 0.124718720750949 3.615082196971746 -0.554172428122108 1.181025342590310 -0.094269113174947
7 0.476525203074685 -0.554403299045627 3.429836209245752 0.423693849425118 0.859473469301365
8 0.076250687478344 1.181455862664885 0.423480403558196 3.156229322819462 0.537766661244406
9 -0.008913843745837 -0.093911731979492 0.859847780884564 0.537585714366706 2.965688327887759
10 0.039062022407521 -0.301780413139098 0.199057531598505 -0.729502135863118 0.545315750224762
11 0.110313947977450 -0.241100361411771 0.305125218016428 -0.388773221023703 -0.263957535551974
12 -0.003287383043485 -0.041410378960866 0.188593624900035 -0.039191059723880 0.396343214757363
13 -0.006669804354448 -0.113903281227669 0.046987271472205 0.150535654452366 -0.158429391430783
14 -0.063409381085183 0.205427028867783 -0.106331823231279 0.313989415139267 0.077206777578190
15 -0.005694191088021 0.070889489209554 -0.196263590461585 -0.042480157839395 -0.219425683472245
16 0.048228658620424 -0.087139579014354 0.363459677084575 0.241397875592917 -0.012627823691466
17 0.017435265398579 0.212257586804244 -0.005080146619458 0.304048602899626 -0.210605858172881
18 0.049548249067455 0.038794399025528 0.284077483378136 0.253968318772069 0.059878153609866
10 11 12 13 14
0 0.061427340915633 0.017306786078519 -0.049025484073114 -0.002554599458631 -0.021872881403207
1 0.010693021802007 0.022817511552702 -0.028868073917688 -0.008040930308232 -0.005431218898760
2 0.282295846500064 0.080316142102738 -0.220183033959185 -0.002784381336941 -0.092092664274678
3 0.160670680488063 0.165127783721796 -0.227322485106456 -0.029834484243114 -0.060919709300875
4 0.036660428429177 0.013112687041349 0.017048999875609 0.037259994944996 0.116562724808058
5 0.039830120319112 0.110899958911838 -0.002239454439397 -0.007219139268512 -0.062394406756938
6 -0.301635926120937 -0.240351791460375 -0.041633084010965 -0.114087114037136 0.205278700889771
7 0.199298749369418 0.305462357786916 0.188160529506437 0.046798714314713 -0.106917217692722
8 -0.729483043610561 -0.388708539495815 -0.038545155480099 0.150910522497027 0.314672048126011
9 0.545417255325770 -0.264359517873780 0.396845128661916 -0.158579353458267 0.077727615258311
10 3.513333792899703 0.110919653566333 -0.608960152201105 0.343208217066889 -0.202978276919443
11 0.110091066619000 2.621222941250657 -0.190979544433785 -1.060016091226085 -0.381061580087271
12 -0.609147299272742 -0.191436728350012 3.961103870224457 -0.089365780791616 -0.506944009503803
13 0.343255335591367 -1.060220145667445 -0.089298083610015 2.945758034711315 0.340107308283499
14 -0.203368579959568 -0.381529108438657 -0.507237972533631 0.340025063318422 3.483986665871906
15 0.043930847178215 -0.018006833922320 0.100556989461981 0.778232030404444 -0.164160879817862
16 -0.036946982172507 -0.166931798786958 -0.244603303660145 0.112719529632924 0.167806946528101
17 -0.082150454285227 -0.157183680736947 0.421344581537031 0.140460637243820 -0.408757310424939
18 -0.287118500052110 0.078431262326293 0.168894617452779 -0.001759107611639 -0.275135890080865
15 16 17 18
0 -0.009101458903573 -0.001663386271262 -0.024146793941565 -0.026614575583507
1 0.014157954179081 -0.028339740798639 -0.021132012972083 -0.030564818714546
2 -0.042538386874807 -0.004573801757399 -0.113264362918848 -0.125787721175627
3 0.066838140592766 -0.141263831471650 -0.144112408568372 -0.199399344319784
4 0.062765311640929 -0.018484297780723 0.018256178033517 -0.059929491686589
5 -0.006268950070963 0.048377923886510 0.016857937091295 0.049422136809472
6 0.071158905975271 -0.086816914233397 0.212390207274648 0.039322021835670
7 -0.195869365055935 0.363900571408432 -0.005472824904763 0.284167434342861
8 -0.042483036947161 0.241209003620935 0.303861651338333 0.253337184823310
9 -0.219414441449087 -0.013131256669186 -0.210169126877091 0.059920311861004
10 0.044318701301665 -0.036040315491532 -0.082089791663348 -0.287443960124193
11 -0.018246929705211 -0.166686278210708 -0.157243890593412 0.078536094242857
12 0.100340464796105 -0.244672512576074 0.421053709607917 0.169009319668964
13 0.777972516427937 0.112196935896005 0.140531913442412 -0.001367959496278
14 -0.164547867900767 0.167873299701024 -0.408933702174642 -0.274902840214757
15 3.108713362073534 -0.947058829110322 0.069264955648034 0.339241575488546
16 -0.947393030140439 3.254562319698093 0.608728066089026 0.080430581283321
17 0.069608714303863 0.609414096557487 4.001884198910343 -0.403010338696830
18 0.339212898986804 0.080105741891508 -0.402612088714260 3.509511357411573
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000001485743
Norm of residual vector 0 after precondition 0.0000001485743
1 0.3183310436 -1.59e-12 1.49e-07 Y
Norm of residual vector 1 before precondition 0.0000002155876
Norm of residual vector 1 after precondition 0.0000002155876
2 0.9265764508 -1.56e-10 2.16e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 0.9771329 -0.0367895 0.0124261 0.0033249 0.0181018 -0.0209641 -0.0289643 -0.0904321 0.1369874 -0.0978289
2 -0.0205451 -0.9724171 0.1055849 -0.0032737 -0.0285544 0.0166990 0.0034974 0.0038274 -0.0686840 0.0984694
3 -0.2112401 -0.0609849 0.0198150 0.0069486 0.0545623 -0.0773791 -0.1050597 -0.4044514 0.6288719 -0.4889125
4 0.0030521 0.1994801 0.0405150 0.0031602 -0.0209277 0.0228380 -0.0037278 -0.0723475 -0.1415769 0.2677709
5 0.0124142 -0.0262448 -0.2847010 -0.1470292 -0.4255524 0.3326734 0.4507843 0.2444134 -0.1751663 -0.4822521
6 0.0004528 -0.0899708 -0.8049916 0.0826486 0.4695989 -0.2223671 -0.0658634 0.1498783 -0.0340453 -0.0671484
7 -0.0017227 0.0154669 0.2864913 0.2018205 0.3198288 -0.0712431 -0.0827711 0.1807179 -0.1502971 -0.1062764
8 -0.0002066 0.0211802 0.3403191 -0.1132647 0.1386951 -0.1900661 0.1094118 0.3148597 0.0210253 -0.2875754
9 0.0003276 -0.0074647 -0.2206735 -0.2669286 -0.4750863 -0.1224029 -0.2588794 -0.0795946 0.2570997 0.2580675
10 -0.0000189 -0.0033648 -0.0870816 0.3483356 0.1042656 0.4758844 0.1740141 -0.3244160 0.0039023 0.2387426
11 0.0000345 -0.0006692 -0.0285923 -0.2553866 -0.1389247 -0.2531424 -0.2412963 -0.0514590 -0.3302803 0.0664162
12 0.0000012 -0.0009988 -0.0436509 0.4946034 -0.3185539 0.0658483 -0.4200886 -0.0386891 -0.1824273 -0.2108742
13 0.0000035 -0.0001117 -0.0117609 -0.0623777 -0.0798546 -0.1233944 -0.2990358 0.0029342 -0.1622797 -0.1732109
14 -0.0000001 -0.0003301 -0.0070745 0.5707229 -0.2311477 -0.1221056 -0.0692323 0.2655917 0.1148032 -0.0348280
15 0.0000005 -0.0000096 0.0078111 -0.0234714 0.0377673 -0.1080819 -0.1014358 -0.3830313 -0.4054571 -0.3341981
16 -0.0000000 0.0000762 0.0195168 -0.2657744 0.2051224 0.4697336 -0.3029323 -0.0564371 -0.0279949 -0.1281393
17 0.0000000 0.0000170 -0.0002399 -0.0909009 0.1044964 0.4384507 -0.4009544 0.1490543 -0.0625030 -0.0593914
18 -0.0000000 -0.0000026 0.0056498 0.0716956 0.0136789 -0.0899642 0.2176322 -0.3645903 -0.1559052 -0.0510256
19 0.0000000 -0.0000004 -0.0061321 0.0355243 -0.0229754 -0.1370686 0.1591610 -0.3430457 -0.2544259 -0.0315667
11 12 13 14 15 16 17 18 19
1 -0.0500821 0.0039733 -0.0038583 -0.0432339 -0.0002668 -0.0103596 0.0140342 -0.0075892 0.0352008
2 -0.0019289 0.1260595 -0.0223245 -0.0916673 0.0161138 -0.0161936 -0.0084846 -0.0241032 0.0418077
3 -0.2408527 0.0182811 -0.0209019 -0.2073061 -0.0015613 -0.0486498 0.0656384 -0.0380278 0.1624160
4 -0.0915742 0.6489257 -0.1110503 -0.5572309 0.0823443 -0.1008670 -0.0187994 -0.1360717 0.2711573
5 -0.1429494 -0.0266565 -0.0534151 -0.2079661 0.0239986 -0.0139254 0.0024472 -0.0958240 -0.0342381
6 0.0713214 0.0604990 0.0401387 -0.1328186 0.0065062 0.0278223 0.0432514 0.0619526 -0.0043336
7 -0.2257405 -0.2940652 -0.0411932 -0.4355384 0.1836999 0.0404852 -0.0018341 -0.3529747 -0.4546545
8 0.3441994 0.1611571 0.0627455 -0.2456093 -0.1314087 0.2306232 0.3028398 0.4996081 -0.0086106
9 0.1800543 0.0095796 0.0422946 -0.2416842 0.0267388 0.1868591 0.1963498 -0.0380785 -0.5148499
10 -0.0496851 -0.1862321 -0.3142719 -0.1780684 -0.1771943 0.2739873 0.2440788 0.3192815 -0.0701627
11 -0.2557123 -0.4511841 0.0002831 -0.2385910 -0.3693520 -0.0596555 0.2373975 0.0379765 0.3908242
12 0.3199170 -0.1409820 0.1342681 -0.1443510 0.3860624 -0.0100658 -0.0819862 0.1554347 0.2226055
13 -0.2980036 0.1629462 -0.4711397 0.0563844 -0.0969054 0.0088496 -0.4743982 0.4318532 -0.2598869
14 -0.1109983 0.2089208 0.1115724 0.0794064 -0.6277501 0.0330024 0.0414481 -0.1979383 -0.0699187
15 0.2082907 0.2373104 -0.2893838 0.2691585 -0.0431265 0.1651490 0.3744361 -0.3425012 -0.1077236
16 0.3209817 -0.0085826 0.1954909 -0.1560475 -0.3991441 0.1861596 -0.3949336 -0.1930570 0.0226338
17 -0.3350787 0.2085063 0.2687016 0.1601448 0.0654311 -0.3022183 0.4383214 0.1768063 -0.1551396
18 0.2495546 -0.0347861 0.1856305 -0.1592698 -0.2283607 -0.6886627 -0.0701414 0.1670283 -0.3116303
19 -0.3337947 0.1278531 0.6284870 0.0126503 0.0517741 0.4346960 -0.1424017 0.1541866 -0.1054216
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9771329 0.0367895 -0.0124859 -0.0030279 0.0183900 0.0239486 0.0297578 -0.1419899 0.1198965 -0.0521535
2 -0.0205451 0.9724171 -0.1056381 0.0041280 -0.0282961 -0.0188739 0.0038542 0.0396450 -0.1102172 0.0206046
3 -0.2112401 0.0609849 -0.0201006 -0.0053963 0.0559567 0.0860842 0.1123945 -0.6419474 0.5901786 -0.2356698
4 0.0030521 -0.1994801 -0.0409260 -0.0005403 -0.0194030 -0.0328320 0.0316924 0.0241091 -0.2924803 0.0284003
5 0.0124142 0.0262448 0.2847556 0.1500034 -0.4245980 -0.4127208 -0.3859429 0.3088506 0.4519677 0.1263102
6 0.0004528 0.0899707 0.8050852 -0.0890305 0.4689346 0.2373371 0.0013310 0.1344673 0.0689897 -0.0015278
7 -0.0017227 -0.0154669 -0.2868059 -0.2040774 0.3180682 0.0890967 0.0587820 0.2536485 0.0989511 -0.0104029
8 -0.0002066 -0.0211801 -0.3394991 0.1116742 0.1394823 0.1844449 -0.1960089 0.2129594 0.2945846 0.0393504
9 0.0003276 0.0074648 0.2217567 0.2664948 -0.4756734 0.1856817 0.2075626 -0.2229351 -0.2020799 -0.1820013
10 -0.0000189 0.0033648 0.0862888 -0.3517086 0.0989306 -0.5125041 -0.0413771 -0.2809682 -0.2705097 0.1061343
11 0.0000345 0.0006692 0.0285770 0.2612239 -0.1332500 0.2787919 0.2211617 0.1647206 -0.1351720 0.1744192
12 0.0000012 0.0009988 0.0425268 -0.4974740 -0.3272695 0.0309246 0.4190954 0.0774703 0.1445950 0.2724330
13 0.0000035 0.0001117 0.0121467 0.0614610 -0.0804887 0.1809356 0.2733993 0.1165888 0.1380521 0.1070388
14 -0.0000001 0.0003301 0.0052693 -0.5705755 -0.2370375 0.1575285 -0.0033989 0.1661989 0.1015432 -0.2521165
15 0.0000005 0.0000096 -0.0086775 0.0293863 0.0425484 0.0955188 0.1445527 -0.1064874 0.1579675 0.6807391
16 -0.0000000 -0.0000761 -0.0169183 0.2535908 0.1983860 -0.3978044 0.3994895 0.0007348 0.1112574 0.0921898
17 0.0000000 -0.0000170 0.0019311 0.0807834 0.0969510 -0.3477892 0.4890997 0.2581040 0.1069694 -0.2464893
18 -0.0000000 0.0000025 -0.0072843 -0.0626885 0.0200563 0.0159477 -0.1755612 -0.2479506 -0.0517770 0.4076553
11 12 13 14 15 16 17 18
1 -0.0399759 -0.0055337 -0.0433799 -0.0148444 0.0057425 -0.0129958 -0.0059069 -0.0340115
2 -0.0080342 -0.1285022 -0.0917869 -0.0118510 0.0224243 0.0086034 -0.0241305 -0.0402575
3 -0.1942163 -0.0262908 -0.2079541 -0.0693224 0.0265523 -0.0608409 -0.0299647 -0.1567058
4 -0.0992816 -0.6619738 -0.5582309 -0.0880406 0.1255224 0.0211311 -0.1333453 -0.2612997
5 -0.1603072 0.0120999 -0.2074104 -0.0011619 0.0278654 -0.0055992 -0.0903043 0.0395380
6 0.1021137 -0.0489807 -0.1332309 0.0194837 -0.0025289 -0.0437534 0.0611581 0.0008280
7 -0.2349561 0.2758761 -0.4340540 0.1093541 0.1548852 -0.0252468 -0.3382501 0.4666743
8 0.3989576 -0.1353208 -0.2445219 0.1628400 -0.2129365 -0.3009329 0.4956750 -0.0156955
9 0.2300854 0.0054549 -0.2405445 0.1682727 -0.0436908 -0.2220221 -0.0243619 0.5109373
10 -0.2287640 0.1174185 -0.1703826 0.2780952 -0.2978350 -0.2536778 0.3201548 0.0571051
11 -0.3472884 0.4325069 -0.2395834 -0.2445693 -0.2986924 -0.2199639 0.0612907 -0.3807564
12 0.2956442 0.1702742 -0.1452609 0.1429139 0.3566271 0.0839904 0.1330293 -0.2332103
13 -0.4445659 -0.2588748 0.0653677 0.2399106 -0.1809380 0.5134976 0.3976087 0.2383681
14 0.0328729 -0.1817188 0.0760957 -0.2907107 -0.5665698 -0.0589748 -0.1920766 0.0767783
15 -0.0769998 -0.2939412 0.2733732 0.0969671 -0.0857558 -0.4150379 -0.3078345 0.1280333
16 0.3950272 0.0563396 -0.1576621 -0.0030105 -0.4391565 0.3334082 -0.2584497 -0.0362259
17 -0.1059260 -0.1545462 0.1518722 -0.3909175 0.2234019 -0.3660008 0.2497727 0.1644011
18 0.1227243 0.0649686 -0.1665881 -0.6767844 0.0448742 0.2210172 0.2553921 0.3371436
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 0.9771329 -0.0367895 0.0124261 0.0033249 0.0181018 -0.0209641 -0.0289643 -0.0904321 0.1369874 -0.0978289
2 -0.0205451 -0.9724171 0.1055849 -0.0032737 -0.0285544 0.0166990 0.0034974 0.0038274 -0.0686840 0.0984694
3 -0.2112401 -0.0609849 0.0198150 0.0069486 0.0545623 -0.0773791 -0.1050597 -0.4044514 0.6288719 -0.4889125
4 0.0030521 0.1994801 0.0405150 0.0031602 -0.0209277 0.0228380 -0.0037278 -0.0723475 -0.1415769 0.2677709
5 0.0124142 -0.0262448 -0.2847010 -0.1470292 -0.4255524 0.3326734 0.4507843 0.2444134 -0.1751663 -0.4822521
6 0.0004528 -0.0899708 -0.8049916 0.0826486 0.4695989 -0.2223671 -0.0658634 0.1498783 -0.0340453 -0.0671484
7 -0.0017227 0.0154669 0.2864913 0.2018205 0.3198288 -0.0712431 -0.0827711 0.1807179 -0.1502971 -0.1062764
8 -0.0002066 0.0211802 0.3403191 -0.1132647 0.1386951 -0.1900661 0.1094118 0.3148597 0.0210253 -0.2875754
9 0.0003276 -0.0074647 -0.2206735 -0.2669286 -0.4750863 -0.1224029 -0.2588794 -0.0795946 0.2570997 0.2580675
10 -0.0000189 -0.0033648 -0.0870816 0.3483356 0.1042656 0.4758844 0.1740141 -0.3244160 0.0039023 0.2387426
11 0.0000345 -0.0006692 -0.0285923 -0.2553866 -0.1389247 -0.2531424 -0.2412963 -0.0514590 -0.3302803 0.0664162
12 0.0000012 -0.0009988 -0.0436509 0.4946034 -0.3185539 0.0658483 -0.4200886 -0.0386891 -0.1824273 -0.2108742
13 0.0000035 -0.0001117 -0.0117609 -0.0623777 -0.0798546 -0.1233944 -0.2990358 0.0029342 -0.1622797 -0.1732109
14 -0.0000001 -0.0003301 -0.0070745 0.5707229 -0.2311477 -0.1221056 -0.0692323 0.2655917 0.1148032 -0.0348280
15 0.0000005 -0.0000096 0.0078111 -0.0234714 0.0377673 -0.1080819 -0.1014358 -0.3830313 -0.4054571 -0.3341981
16 -0.0000000 0.0000762 0.0195168 -0.2657744 0.2051224 0.4697336 -0.3029323 -0.0564371 -0.0279949 -0.1281393
17 0.0000000 0.0000170 -0.0002399 -0.0909009 0.1044964 0.4384507 -0.4009544 0.1490543 -0.0625030 -0.0593914
18 -0.0000000 -0.0000026 0.0056498 0.0716956 0.0136789 -0.0899642 0.2176322 -0.3645903 -0.1559052 -0.0510256
19 0.0000000 -0.0000004 -0.0061321 0.0355243 -0.0229754 -0.1370686 0.1591610 -0.3430457 -0.2544259 -0.0315667
11 12 13 14 15 16 17 18 19
1 -0.0500821 0.0039733 -0.0038583 -0.0432339 -0.0002668 -0.0103596 0.0140342 -0.0075892 0.0352008
2 -0.0019289 0.1260595 -0.0223245 -0.0916673 0.0161138 -0.0161936 -0.0084846 -0.0241032 0.0418077
3 -0.2408527 0.0182811 -0.0209019 -0.2073061 -0.0015613 -0.0486498 0.0656384 -0.0380278 0.1624160
4 -0.0915742 0.6489257 -0.1110503 -0.5572309 0.0823443 -0.1008670 -0.0187994 -0.1360717 0.2711573
5 -0.1429494 -0.0266565 -0.0534151 -0.2079661 0.0239986 -0.0139254 0.0024472 -0.0958240 -0.0342381
6 0.0713214 0.0604990 0.0401387 -0.1328186 0.0065062 0.0278223 0.0432514 0.0619526 -0.0043336
7 -0.2257405 -0.2940652 -0.0411932 -0.4355384 0.1836999 0.0404852 -0.0018341 -0.3529747 -0.4546545
8 0.3441994 0.1611571 0.0627455 -0.2456093 -0.1314087 0.2306232 0.3028398 0.4996081 -0.0086106
9 0.1800543 0.0095796 0.0422946 -0.2416842 0.0267388 0.1868591 0.1963498 -0.0380785 -0.5148499
10 -0.0496851 -0.1862321 -0.3142719 -0.1780684 -0.1771943 0.2739873 0.2440788 0.3192815 -0.0701627
11 -0.2557123 -0.4511841 0.0002831 -0.2385910 -0.3693520 -0.0596555 0.2373975 0.0379765 0.3908242
12 0.3199170 -0.1409820 0.1342681 -0.1443510 0.3860624 -0.0100658 -0.0819862 0.1554347 0.2226055
13 -0.2980036 0.1629462 -0.4711397 0.0563844 -0.0969054 0.0088496 -0.4743982 0.4318532 -0.2598869
14 -0.1109983 0.2089208 0.1115724 0.0794064 -0.6277501 0.0330024 0.0414481 -0.1979383 -0.0699187
15 0.2082907 0.2373104 -0.2893838 0.2691585 -0.0431265 0.1651490 0.3744361 -0.3425012 -0.1077236
16 0.3209817 -0.0085826 0.1954909 -0.1560475 -0.3991441 0.1861596 -0.3949336 -0.1930570 0.0226338
17 -0.3350787 0.2085063 0.2687016 0.1601448 0.0654311 -0.3022183 0.4383214 0.1768063 -0.1551396
18 0.2495546 -0.0347861 0.1856305 -0.1592698 -0.2283607 -0.6886627 -0.0701414 0.1670283 -0.3116303
19 -0.3337947 0.1278531 0.6284870 0.0126503 0.0517741 0.4346960 -0.1424017 0.1541866 -0.1054216
Procedure converged for 2 root(s).
EOM CC2 R0 for root 0 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 2 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 122 DPD File2: RIA 2 0
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) 0.000316327508722 -0.000077126197056 0.000082726679571
1 ( 1) 0.000607371498201 -0.000876401703164 0.000372863127287
2 ( 2) 0.002303097490881 0.002643971785638 -0.004262482279387
File 122 DPD File2: RIA 2 0
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 122 DPD File2: RIA 2 0
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) 0.687776873086410 -0.059917640413691 -0.020343763776857 0.012720568846844 0.019251749227581 0.004502553811422 -0.002095159142486 -0.005084098886986
File 122 DPD File2: RIA 2 0
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) 0.003492480907613 0.003762713219339
EOM CC2 R0 for root 1 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 2 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 2
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 3
Irrep: 1 row = 0 col = 6
Irrep: 2 row = 1 col = 8
Irrep: 3 row = 1 col = 2
File 122 DPD File2: RIA 2 1
Matrix for Irrep 0
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
0 ( 0) -0.000487549991567 0.000036177626463 -0.000165999148804
1 ( 1) 0.010243875568104 0.008893653389997 0.000650992037835
2 ( 2) -0.001278578819959 -0.013783666199020 0.009875244756761
File 122 DPD File2: RIA 2 1
Matrix for Irrep 1
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
File 122 DPD File2: RIA 2 1
Matrix for Irrep 2
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 3) 0.049961639284624 0.685227001887751 0.064136393761358 0.013281548524363 0.001939957638181 -0.022000358691176 0.009899128166116 0.015756150728771
File 122 DPD File2: RIA 2 1
Matrix for Irrep 3
----------------------------------------
0 1
( 8) ( 9)
0 ( 4) -0.021831179220599 -0.007469004040538
Final Energetic Summary for Converged Roots of Irrep B1
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 5 8.662 69865.6 0.3183310436 -75.9042022140
Largest components of excited wave function #5:
3 0 0.6877768731
3 1 -0.0599176404
3 2 -0.0203437638
3 4 0.0192517492
3 3 0.0127205688
3 3 0 10 -0.0553402501
3 3 10 0 -0.0553402501
3 4 0 13 0.0511727564
4 3 13 0 0.0511727564
2 3 2 0 -0.0409052839
EOM State 6 25.213 203360.0 0.9265764508 -75.2959568068
Largest components of excited wave function #6:
3 1 0.6852270019
3 2 0.0641363938
3 0 0.0499616393
3 5 -0.0220003587
4 8 -0.0218311792
3 4 1 14 0.0413164622
4 3 14 1 0.0413164622
3 4 1 13 0.0351593989
4 3 13 1 0.0351593989
3 3 1 10 -0.0345892794
Symmetry of excited state: B2
Symmetry of right eigenvector: B2
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...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 = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 141 DPD File2: CME 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) 0.000257125387981 0.000171469392088 -0.000427075764399 -0.000006325681300 -0.000264079632984 0.000357105045209
1 ( 1) -0.011395364354506 -0.002309144262121 -0.001070767097921 0.003044384447559 -0.004920245426208 -0.001161343569371
2 ( 2) 0.699325537788386 0.068633018691937 -0.072452751708997 0.001378833811062 -0.011199719615595 0.004755313176769
File 141 DPD File2: CME 0
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 141 DPD File2: CME 0
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) -0.012418271281103 -0.004179936471772
File 141 DPD File2: CME 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) 0.003069933150682 0.019375459152208 -0.003277751628634 0.007331358481623 0.000989318623891 -0.005125563431891 0.003138595654694 -0.002050883175808
DPD File2: CME 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 141 DPD File2: CME 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) 0.000031243938247 0.000117140325055 -0.000188765915785 0.000007116387378 -0.000334839718478 0.000120809243548
1 ( 1) 0.029484180093764 -0.003139117053586 -0.005165167812652 0.000406996769703 0.003730295463612 -0.000253444863273
2 ( 2) 0.000351836987753 0.019922253459746 0.000605260380074 -0.000273675578264 0.000289453892230 0.001806919852808
File 141 DPD File2: CME 1
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 141 DPD File2: CME 1
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) 0.004602026229486 -0.002829876972835
File 141 DPD File2: CME 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) -0.702721621615632 0.058076170128105 0.027846392591773 -0.015841636803482 -0.017405819338324 -0.010955005921994 0.003066873493137 -0.000743474289471
resetting norm
Iter=1 L=2 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1
0 0.596676587163570 -0.000199060060828
1 -0.000000000000000 0.664127551517068
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.5390446441504
Norm of residual vector 0 after precondition 0.5390446441504
1 0.5966765872 5.97e-01 5.39e-01 N
Norm of residual vector af preconditioning 0.2072133900452
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.4908965041519
Norm of residual vector 1 after precondition 0.4908965041519
2 0.6641275515 6.64e-01 4.91e-01 N
Norm of residual vector af preconditioning 0.1850271816730
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=2 L=4 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0327866691635
Norm of residual vector 0 after precondition 0.0327866691635
1 0.4946598192 -1.02e-01 3.28e-02 N
Norm of residual vector af preconditioning 0.0234416535189
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0199867860350
Norm of residual vector 1 after precondition 0.0199867860350
2 0.5800894015 -8.40e-02 2.00e-02 N
Norm of residual vector af preconditioning 0.0131520377196
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=3 L=6 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
5
0 -0.002721912823565
1 -0.026524233550250
2 -0.025578611560239
3 -0.245000751578003
4 0.054645655003375
5 1.712326443222329
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0192001863410
Norm of residual vector 0 after precondition 0.0192001863410
1 0.4935551063 -1.10e-03 1.92e-02 N
Norm of residual vector af preconditioning 0.0060058173652
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0102881459102
Norm of residual vector 1 after precondition 0.0102881459102
2 0.5797148327 -3.75e-04 1.03e-02 N
Norm of residual vector af preconditioning 0.0031440725871
Norm of final new C in schmidt_add(): 1.000000000000002
Iter=4 L=8 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
5 6 7
0 -0.002721912823565 0.025083195981649 -0.024772375816253
1 -0.026524233550250 0.002780834110304 0.016926915230607
2 -0.025578611560239 0.117335508161458 -0.110922709543780
3 -0.245000751578003 0.003523689690542 0.108305487116640
4 0.054645655003375 0.565323701903232 -0.027290509220546
5 1.712326443222329 0.083793653604028 -0.666644655967805
6 0.084227928328547 3.259943637106749 0.080948682380666
7 -0.666191124868998 0.081677439026269 3.176890635640076
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0030228794163
Norm of residual vector 0 after precondition 0.0030228794163
1 0.4934098431 -1.45e-04 3.02e-03 N
Norm of residual vector af preconditioning 0.0013909519567
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0016611105317
Norm of residual vector 1 after precondition 0.0016611105317
2 0.5796766905 -3.81e-05 1.66e-03 N
Norm of residual vector af preconditioning 0.0007045940997
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=5 L=10 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
8 0.024937066757037 -0.014566588960703 0.156095935973365 -0.082076614378756 -0.174444986160508
9 0.010808119514891 0.037057206925388 0.047358525093682 0.218886090726196 0.103477622249340
5 6 7 8 9
0 -0.002721912823565 0.025083195981649 -0.024772375816253 0.023901332253741 0.011008101737516
1 -0.026524233550250 0.002780834110304 0.016926915230607 -0.014245325455655 0.036045336693486
2 -0.025578611560239 0.117335508161458 -0.110922709543780 0.156578360581044 0.046970911865168
3 -0.245000751578003 0.003523689690542 0.108305487116640 -0.082375044789395 0.219472738599760
4 0.054645655003375 0.565323701903232 -0.027290509220546 -0.175119595056910 0.103507345310732
5 1.712326443222329 0.083793653604028 -0.666644655967805 -0.025621822193434 -0.171936687483436
6 0.084227928328547 3.259943637106749 0.080948682380666 0.590109403074677 0.347655549846508
7 -0.666191124868998 0.081677439026269 3.176890635640076 -0.535534701309184 -0.927128759945995
8 -0.025206596748899 0.589677439233762 -0.534877161882644 2.223339729112352 0.166179100801034
9 -0.170634242014833 0.348024019206025 -0.926620340761139 0.165776440390504 2.905496010602353
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0009012093502
Norm of residual vector 0 after precondition 0.0009012093502
1 0.4934036282 -6.21e-06 9.01e-04 N
Norm of residual vector af preconditioning 0.0003268134107
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0003812037239
Norm of residual vector 1 after precondition 0.0003812037239
2 0.5796755883 -1.10e-06 3.81e-04 N
Norm of residual vector af preconditioning 0.0001290742716
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=6 L=12 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
8 0.024937066757037 -0.014566588960703 0.156095935973365 -0.082076614378756 -0.174444986160508
9 0.010808119514891 0.037057206925388 0.047358525093682 0.218886090726196 0.103477622249340
10 -0.023772157697426 -0.000397056040864 -0.135110643715905 0.001172229692993 0.189925208434908
11 0.020276224352187 0.039112678940040 0.107683683814375 0.208370472547820 -0.034460524487344
5 6 7 8 9
0 -0.002721912823565 0.025083195981649 -0.024772375816253 0.023901332253741 0.011008101737516
1 -0.026524233550250 0.002780834110304 0.016926915230607 -0.014245325455655 0.036045336693486
2 -0.025578611560239 0.117335508161458 -0.110922709543780 0.156578360581044 0.046970911865168
3 -0.245000751578003 0.003523689690542 0.108305487116640 -0.082375044789395 0.219472738599760
4 0.054645655003375 0.565323701903232 -0.027290509220546 -0.175119595056910 0.103507345310732
5 1.712326443222329 0.083793653604028 -0.666644655967805 -0.025621822193434 -0.171936687483436
6 0.084227928328547 3.259943637106749 0.080948682380666 0.590109403074677 0.347655549846508
7 -0.666191124868998 0.081677439026269 3.176890635640076 -0.535534701309184 -0.927128759945995
8 -0.025206596748899 0.589677439233762 -0.534877161882644 2.223339729112352 0.166179100801034
9 -0.170634242014833 0.348024019206025 -0.926620340761139 0.165776440390504 2.905496010602353
10 0.039850810100548 0.208937362888253 0.146916756250986 -0.802196116975972 -0.145958924404859
11 -0.123993527477714 0.115183785689316 0.246988849651491 -0.251370114160762 0.428122188230423
10 11
0 -0.024236121162835 0.020104716592900
1 -0.000337094064759 0.040319644474439
2 -0.135205864909322 0.107972562374877
3 0.001242483004047 0.208109060031416
4 0.189760903662956 -0.034332421082053
5 0.039319911878716 -0.123074458916076
6 0.208835288551158 0.115522510001647
7 0.147209885118130 0.246212091196675
8 -0.801550592040634 -0.251674448868474
9 -0.145901192707362 0.428441574624530
10 2.994273254624949 0.172242196391592
11 0.171752323040826 3.188863780216065
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0002410905887
Norm of residual vector 0 after precondition 0.0002410905887
1 0.4934035103 -1.18e-07 2.41e-04 N
Norm of residual vector af preconditioning 0.0000886982377
Norm of final new C in schmidt_add(): 0.999999999999999
Norm of residual vector 1 before precondition 0.0000704369255
Norm of residual vector 1 after precondition 0.0000704369255
2 0.5796757386 1.50e-07 7.04e-05 N
Norm of residual vector af preconditioning 0.0000319294977
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=7 L=14 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
8 0.024937066757037 -0.014566588960703 0.156095935973365 -0.082076614378756 -0.174444986160508
9 0.010808119514891 0.037057206925388 0.047358525093682 0.218886090726196 0.103477622249340
10 -0.023772157697426 -0.000397056040864 -0.135110643715905 0.001172229692993 0.189925208434908
11 0.020276224352187 0.039112678940040 0.107683683814375 0.208370472547820 -0.034460524487344
12 0.009195722101238 -0.007769442909142 0.052536519526291 -0.037889367055806 -0.020196236090189
13 0.026643110009169 -0.025349262524922 0.137867629337591 -0.142569590530532 -0.016865341997723
5 6 7 8 9
0 -0.002721912823565 0.025083195981649 -0.024772375816253 0.023901332253741 0.011008101737516
1 -0.026524233550250 0.002780834110304 0.016926915230607 -0.014245325455655 0.036045336693486
2 -0.025578611560239 0.117335508161458 -0.110922709543780 0.156578360581044 0.046970911865168
3 -0.245000751578003 0.003523689690542 0.108305487116640 -0.082375044789395 0.219472738599760
4 0.054645655003375 0.565323701903232 -0.027290509220546 -0.175119595056910 0.103507345310732
5 1.712326443222329 0.083793653604028 -0.666644655967805 -0.025621822193434 -0.171936687483436
6 0.084227928328547 3.259943637106749 0.080948682380666 0.590109403074677 0.347655549846508
7 -0.666191124868998 0.081677439026269 3.176890635640076 -0.535534701309184 -0.927128759945995
8 -0.025206596748899 0.589677439233762 -0.534877161882644 2.223339729112352 0.166179100801034
9 -0.170634242014833 0.348024019206025 -0.926620340761139 0.165776440390504 2.905496010602353
10 0.039850810100548 0.208937362888253 0.146916756250986 -0.802196116975972 -0.145958924404859
11 -0.123993527477714 0.115183785689316 0.246988849651491 -0.251370114160762 0.428122188230423
12 -0.021393721713119 0.258736028627948 -0.346971982109205 0.425120746143160 0.288764230148710
13 -0.013122066657942 0.329250073528824 0.449551636423659 0.005593939531478 -0.581171034446510
10 11 12 13
0 -0.024236121162835 0.020104716592900 0.009697469878461 0.027133360906459
1 -0.000337094064759 0.040319644474439 -0.007682867663591 -0.026008958795613
2 -0.135205864909322 0.107972562374877 0.052670199714760 0.137737781665358
3 0.001242483004047 0.208109060031416 -0.038140575552832 -0.142232587189318
4 0.189760903662956 -0.034332421082053 -0.019646323057689 -0.017529703569771
5 0.039319911878716 -0.123074458916076 -0.022375916135206 -0.013068447030577
6 0.208835288551158 0.115522510001647 0.258753033298920 0.329405161061956
7 0.147209885118130 0.246212091196675 -0.346751158986144 0.449430970624218
8 -0.801550592040634 -0.251674448868474 0.424742788741789 0.005634473033138
9 -0.145901192707362 0.428441574624530 0.287878984521020 -0.581958241630305
10 2.994273254624949 0.172242196391592 0.878760976886836 0.123290974042540
11 0.171752323040826 3.188863780216065 -0.088770995662211 0.605104066575720
12 0.879233589407305 -0.089400949228125 3.169182948606916 0.204492344741825
13 0.123838045883344 0.605349476160437 0.203878959293170 2.860348003113489
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000376571656
Norm of residual vector 0 after precondition 0.0000376571656
1 0.4934036039 9.36e-08 3.77e-05 N
Norm of residual vector af preconditioning 0.0000104542548
Norm of final new C in schmidt_add(): 0.999999999999998
Norm of residual vector 1 before precondition 0.0000178046263
Norm of residual vector 1 after precondition 0.0000178046263
2 0.5796757819 4.33e-08 1.78e-05 N
Norm of residual vector af preconditioning 0.0000062115473
Norm of final new C in schmidt_add(): 1.000000000000001
Iter=8 L=16 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
8 0.024937066757037 -0.014566588960703 0.156095935973365 -0.082076614378756 -0.174444986160508
9 0.010808119514891 0.037057206925388 0.047358525093682 0.218886090726196 0.103477622249340
10 -0.023772157697426 -0.000397056040864 -0.135110643715905 0.001172229692993 0.189925208434908
11 0.020276224352187 0.039112678940040 0.107683683814375 0.208370472547820 -0.034460524487344
12 0.009195722101238 -0.007769442909142 0.052536519526291 -0.037889367055806 -0.020196236090189
13 0.026643110009169 -0.025349262524922 0.137867629337591 -0.142569590530532 -0.016865341997723
14 0.081971258200472 0.038675029320598 0.395901449143725 0.200443042267988 -0.009354159559969
15 0.052987249168172 -0.055959905803961 0.254464036501438 -0.298145553361675 -0.000642721622318
5 6 7 8 9
0 -0.002721912823565 0.025083195981649 -0.024772375816253 0.023901332253741 0.011008101737516
1 -0.026524233550250 0.002780834110304 0.016926915230607 -0.014245325455655 0.036045336693486
2 -0.025578611560239 0.117335508161458 -0.110922709543780 0.156578360581044 0.046970911865168
3 -0.245000751578003 0.003523689690542 0.108305487116640 -0.082375044789395 0.219472738599760
4 0.054645655003375 0.565323701903232 -0.027290509220546 -0.175119595056910 0.103507345310732
5 1.712326443222329 0.083793653604028 -0.666644655967805 -0.025621822193434 -0.171936687483436
6 0.084227928328547 3.259943637106749 0.080948682380666 0.590109403074677 0.347655549846508
7 -0.666191124868998 0.081677439026269 3.176890635640076 -0.535534701309184 -0.927128759945995
8 -0.025206596748899 0.589677439233762 -0.534877161882644 2.223339729112352 0.166179100801034
9 -0.170634242014833 0.348024019206025 -0.926620340761139 0.165776440390504 2.905496010602353
10 0.039850810100548 0.208937362888253 0.146916756250986 -0.802196116975972 -0.145958924404859
11 -0.123993527477714 0.115183785689316 0.246988849651491 -0.251370114160762 0.428122188230423
12 -0.021393721713119 0.258736028627948 -0.346971982109205 0.425120746143160 0.288764230148710
13 -0.013122066657942 0.329250073528824 0.449551636423659 0.005593939531478 -0.581171034446510
14 -0.024559097134942 0.299823994887475 -0.188839604194272 0.151982408010168 0.286263548173107
15 -0.015731300060295 0.171366323883152 0.158766345484379 -0.194028513735232 -0.099725996576317
10 11 12 13 14
0 -0.024236121162835 0.020104716592900 0.009697469878461 0.027133360906459 0.084339342600896
1 -0.000337094064759 0.040319644474439 -0.007682867663591 -0.026008958795613 0.038046305874255
2 -0.135205864909322 0.107972562374877 0.052670199714760 0.137737781665358 0.395697655247455
3 0.001242483004047 0.208109060031416 -0.038140575552832 -0.142232587189318 0.200538033564834
4 0.189760903662956 -0.034332421082053 -0.019646323057689 -0.017529703569771 -0.010416929892366
5 0.039319911878716 -0.123074458916076 -0.022375916135206 -0.013068447030577 -0.023129164782805
6 0.208835288551158 0.115522510001647 0.258753033298920 0.329405161061956 0.299492746473408
7 0.147209885118130 0.246212091196675 -0.346751158986144 0.449430970624218 -0.189346483936784
8 -0.801550592040634 -0.251674448868474 0.424742788741789 0.005634473033138 0.152674904504622
9 -0.145901192707362 0.428441574624530 0.287878984521020 -0.581958241630305 0.286871443851411
10 2.994273254624949 0.172242196391592 0.878760976886836 0.123290974042540 0.104400368812476
11 0.171752323040826 3.188863780216065 -0.088770995662211 0.605104066575720 0.197805703282207
12 0.879233589407305 -0.089400949228125 3.169182948606916 0.204492344741825 0.700889208814662
13 0.123838045883344 0.605349476160437 0.203878959293170 2.860348003113489 0.175555393868699
14 0.104273335141245 0.196901772869228 0.702100304548634 0.175377381259855 3.733518722255512
15 0.149082740238521 0.185876698481109 0.005370410501294 1.075816853143301 0.247238144408527
15
0 0.053010514745100
1 -0.056383529859023
2 0.254438409732143
3 -0.298485489041802
4 -0.000002485054727
5 -0.015498575089519
6 0.171835211787791
7 0.158448819391100
8 -0.194576613466614
9 -0.100234545133193
10 0.149500198501127
11 0.185134974871099
12 0.005745372072855
13 1.075619104434593
14 0.247831512815090
15 3.229921762562022
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000056442305
Norm of residual vector 0 after precondition 0.0000056442305
1 0.4934035765 -2.73e-08 5.64e-06 N
Norm of residual vector af preconditioning 0.0000022476635
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0000037258735
Norm of residual vector 1 after precondition 0.0000037258735
2 0.5796757869 5.08e-09 3.73e-06 N
Norm of residual vector af preconditioning 0.0000012746806
Norm of final new C in schmidt_add(): 1.000000000000000
Iter=9 L=18 resetting norm
resetting norm
resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
8 0.024937066757037 -0.014566588960703 0.156095935973365 -0.082076614378756 -0.174444986160508
9 0.010808119514891 0.037057206925388 0.047358525093682 0.218886090726196 0.103477622249340
10 -0.023772157697426 -0.000397056040864 -0.135110643715905 0.001172229692993 0.189925208434908
11 0.020276224352187 0.039112678940040 0.107683683814375 0.208370472547820 -0.034460524487344
12 0.009195722101238 -0.007769442909142 0.052536519526291 -0.037889367055806 -0.020196236090189
13 0.026643110009169 -0.025349262524922 0.137867629337591 -0.142569590530532 -0.016865341997723
14 0.081971258200472 0.038675029320598 0.395901449143725 0.200443042267988 -0.009354159559969
15 0.052987249168172 -0.055959905803961 0.254464036501438 -0.298145553361675 -0.000642721622318
16 -0.028221490906101 -0.022194526311602 -0.131421944094318 -0.121695597458361 -0.037627473555949
17 -0.000555352825117 0.005891438883326 0.001369763706665 0.025002568396471 -0.055838601220612
5 6 7 8 9
0 -0.002721912823565 0.025083195981649 -0.024772375816253 0.023901332253741 0.011008101737516
1 -0.026524233550250 0.002780834110304 0.016926915230607 -0.014245325455655 0.036045336693486
2 -0.025578611560239 0.117335508161458 -0.110922709543780 0.156578360581044 0.046970911865168
3 -0.245000751578003 0.003523689690542 0.108305487116640 -0.082375044789395 0.219472738599760
4 0.054645655003375 0.565323701903232 -0.027290509220546 -0.175119595056910 0.103507345310732
5 1.712326443222329 0.083793653604028 -0.666644655967805 -0.025621822193434 -0.171936687483436
6 0.084227928328547 3.259943637106749 0.080948682380666 0.590109403074677 0.347655549846508
7 -0.666191124868998 0.081677439026269 3.176890635640076 -0.535534701309184 -0.927128759945995
8 -0.025206596748899 0.589677439233762 -0.534877161882644 2.223339729112352 0.166179100801034
9 -0.170634242014833 0.348024019206025 -0.926620340761139 0.165776440390504 2.905496010602353
10 0.039850810100548 0.208937362888253 0.146916756250986 -0.802196116975972 -0.145958924404859
11 -0.123993527477714 0.115183785689316 0.246988849651491 -0.251370114160762 0.428122188230423
12 -0.021393721713119 0.258736028627948 -0.346971982109205 0.425120746143160 0.288764230148710
13 -0.013122066657942 0.329250073528824 0.449551636423659 0.005593939531478 -0.581171034446510
14 -0.024559097134942 0.299823994887475 -0.188839604194272 0.151982408010168 0.286263548173107
15 -0.015731300060295 0.171366323883152 0.158766345484379 -0.194028513735232 -0.099725996576317
16 0.024180113918093 -0.150665033230715 0.240309022945161 -0.116799345823994 -0.170952382346266
17 0.101960616639819 -0.145906383734112 -0.336555839143505 0.137174338989647 0.255060851554597
10 11 12 13 14
0 -0.024236121162835 0.020104716592900 0.009697469878461 0.027133360906459 0.084339342600896
1 -0.000337094064759 0.040319644474439 -0.007682867663591 -0.026008958795613 0.038046305874255
2 -0.135205864909322 0.107972562374877 0.052670199714760 0.137737781665358 0.395697655247455
3 0.001242483004047 0.208109060031416 -0.038140575552832 -0.142232587189318 0.200538033564834
4 0.189760903662956 -0.034332421082053 -0.019646323057689 -0.017529703569771 -0.010416929892366
5 0.039319911878716 -0.123074458916076 -0.022375916135206 -0.013068447030577 -0.023129164782805
6 0.208835288551158 0.115522510001647 0.258753033298920 0.329405161061956 0.299492746473408
7 0.147209885118130 0.246212091196675 -0.346751158986144 0.449430970624218 -0.189346483936784
8 -0.801550592040634 -0.251674448868474 0.424742788741789 0.005634473033138 0.152674904504622
9 -0.145901192707362 0.428441574624530 0.287878984521020 -0.581958241630305 0.286871443851411
10 2.994273254624949 0.172242196391592 0.878760976886836 0.123290974042540 0.104400368812476
11 0.171752323040826 3.188863780216065 -0.088770995662211 0.605104066575720 0.197805703282207
12 0.879233589407305 -0.089400949228125 3.169182948606916 0.204492344741825 0.700889208814662
13 0.123838045883344 0.605349476160437 0.203878959293170 2.860348003113489 0.175555393868699
14 0.104273335141245 0.196901772869228 0.702100304548634 0.175377381259855 3.733518722255512
15 0.149082740238521 0.185876698481109 0.005370410501294 1.075816853143301 0.247238144408527
16 0.378020603652051 0.032018698029666 0.555148801821764 0.204769604306492 -0.520684375807221
17 0.069582391289496 0.580452109783500 0.171135371593681 0.394693850518349 -0.112239093843278
15 16 17
0 0.053010514745100 -0.028685421905729 -0.000525723801415
1 -0.056383529859023 -0.022866101747853 0.006589231546584
2 0.254438409732143 -0.131518519634088 0.001488741288676
3 -0.298485489041802 -0.121446567673978 0.024618202938835
4 -0.000002485054727 -0.039124653164557 -0.055000895118589
5 -0.015498575089519 0.024555826404738 0.102006319713562
6 0.171835211787791 -0.150117511751832 -0.146009370789700
7 0.158448819391100 0.239662918324853 -0.336238731605566
8 -0.194576613466614 -0.116694139340039 0.136480420531018
9 -0.100234545133193 -0.170971695178907 0.255104395606576
10 0.149500198501127 0.377351087028566 0.069186297609092
11 0.185134974871099 0.031696042765821 0.580550633185162
12 0.005745372072855 0.554927290486025 0.171602787253453
13 1.075619104434593 0.205571729983420 0.393580223495832
14 0.247831512815090 -0.521837877492969 -0.110890616510436
15 3.229921762562022 0.218867462432928 -0.591900438509104
16 0.218752641597815 2.697303428890837 -0.003043307445853
17 -0.592161616294639 -0.002385112575017 3.349621587668069
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000014640093
Norm of residual vector 0 after precondition 0.0000014640093
1 0.4934035768 3.10e-10 1.46e-06 N
Norm of residual vector af preconditioning 0.0000004509201
Norm of final new C in schmidt_add(): 1.000000000000000
Norm of residual vector 1 before precondition 0.0000007784927
Norm of residual vector 1 after precondition 0.0000007784927
2 0.5796757886 1.70e-09 7.78e-07 Y
Iter=10 L=19 resetting norm
resetting norm
The G Matrix
0 1 2 3 4
0 0.596676587163570 -0.000199060060828 0.485103795270656 0.005689144919685 -0.009225038297941
1 -0.000000000000000 0.664127551517068 0.010692088992404 0.444950890614316 0.000772778350165
2 0.484847498823764 0.010491336270927 2.801577264848575 0.025918857505725 -0.208190556045443
3 0.005376026201665 0.444919015937308 0.025918855338937 2.934393922593746 0.040125987681863
4 -0.011830546521961 0.000752496590474 -0.205649451619728 0.040318333736051 1.443143387105313
5 -0.002950916442008 -0.028767382267654 -0.024953748426229 -0.243991850529126 0.056230441037503
6 0.026546104307297 0.002491920634743 0.117412086123197 0.003603035031523 0.565899772466808
7 -0.025152038625148 0.017145759673552 -0.110934244800904 0.108428203075744 -0.027418588535517
8 0.024937066757037 -0.014566588960703 0.156095935973365 -0.082076614378756 -0.174444986160508
9 0.010808119514891 0.037057206925388 0.047358525093682 0.218886090726196 0.103477622249340
10 -0.023772157697426 -0.000397056040864 -0.135110643715905 0.001172229692993 0.189925208434908
11 0.020276224352187 0.039112678940040 0.107683683814375 0.208370472547820 -0.034460524487344
12 0.009195722101238 -0.007769442909142 0.052536519526291 -0.037889367055806 -0.020196236090189
13 0.026643110009169 -0.025349262524922 0.137867629337591 -0.142569590530532 -0.016865341997723
14 0.081971258200472 0.038675029320598 0.395901449143725 0.200443042267988 -0.009354159559969
15 0.052987249168172 -0.055959905803961 0.254464036501438 -0.298145553361675 -0.000642721622318
16 -0.028221490906101 -0.022194526311602 -0.131421944094318 -0.121695597458361 -0.037627473555949
17 -0.000555352825117 0.005891438883326 0.001369763706665 0.025002568396471 -0.055838601220612
18 0.034589434421720 -0.011044383576918 0.163113875096726 -0.066698814333233 0.005568178954685
5 6 7 8 9
0 -0.002721912823565 0.025083195981649 -0.024772375816253 0.023901332253741 0.011008101737516
1 -0.026524233550250 0.002780834110304 0.016926915230607 -0.014245325455655 0.036045336693486
2 -0.025578611560239 0.117335508161458 -0.110922709543780 0.156578360581044 0.046970911865168
3 -0.245000751578003 0.003523689690542 0.108305487116640 -0.082375044789395 0.219472738599760
4 0.054645655003375 0.565323701903232 -0.027290509220546 -0.175119595056910 0.103507345310732
5 1.712326443222329 0.083793653604028 -0.666644655967805 -0.025621822193434 -0.171936687483436
6 0.084227928328547 3.259943637106749 0.080948682380666 0.590109403074677 0.347655549846508
7 -0.666191124868998 0.081677439026269 3.176890635640076 -0.535534701309184 -0.927128759945995
8 -0.025206596748899 0.589677439233762 -0.534877161882644 2.223339729112352 0.166179100801034
9 -0.170634242014833 0.348024019206025 -0.926620340761139 0.165776440390504 2.905496010602353
10 0.039850810100548 0.208937362888253 0.146916756250986 -0.802196116975972 -0.145958924404859
11 -0.123993527477714 0.115183785689316 0.246988849651491 -0.251370114160762 0.428122188230423
12 -0.021393721713119 0.258736028627948 -0.346971982109205 0.425120746143160 0.288764230148710
13 -0.013122066657942 0.329250073528824 0.449551636423659 0.005593939531478 -0.581171034446510
14 -0.024559097134942 0.299823994887475 -0.188839604194272 0.151982408010168 0.286263548173107
15 -0.015731300060295 0.171366323883152 0.158766345484379 -0.194028513735232 -0.099725996576317
16 0.024180113918093 -0.150665033230715 0.240309022945161 -0.116799345823994 -0.170952382346266
17 0.101960616639819 -0.145906383734112 -0.336555839143505 0.137174338989647 0.255060851554597
18 0.101385726693581 0.115548685225820 -0.225579713525193 0.208860485177636 0.247051128040596
10 11 12 13 14
0 -0.024236121162835 0.020104716592900 0.009697469878461 0.027133360906459 0.084339342600896
1 -0.000337094064759 0.040319644474439 -0.007682867663591 -0.026008958795613 0.038046305874255
2 -0.135205864909322 0.107972562374877 0.052670199714760 0.137737781665358 0.395697655247455
3 0.001242483004047 0.208109060031416 -0.038140575552832 -0.142232587189318 0.200538033564834
4 0.189760903662956 -0.034332421082053 -0.019646323057689 -0.017529703569771 -0.010416929892366
5 0.039319911878716 -0.123074458916076 -0.022375916135206 -0.013068447030577 -0.023129164782805
6 0.208835288551158 0.115522510001647 0.258753033298920 0.329405161061956 0.299492746473408
7 0.147209885118130 0.246212091196675 -0.346751158986144 0.449430970624218 -0.189346483936784
8 -0.801550592040634 -0.251674448868474 0.424742788741789 0.005634473033138 0.152674904504622
9 -0.145901192707362 0.428441574624530 0.287878984521020 -0.581958241630305 0.286871443851411
10 2.994273254624949 0.172242196391592 0.878760976886836 0.123290974042540 0.104400368812476
11 0.171752323040826 3.188863780216065 -0.088770995662211 0.605104066575720 0.197805703282207
12 0.879233589407305 -0.089400949228125 3.169182948606916 0.204492344741825 0.700889208814662
13 0.123838045883344 0.605349476160437 0.203878959293170 2.860348003113489 0.175555393868699
14 0.104273335141245 0.196901772869228 0.702100304548634 0.175377381259855 3.733518722255512
15 0.149082740238521 0.185876698481109 0.005370410501294 1.075816853143301 0.247238144408527
16 0.378020603652051 0.032018698029666 0.555148801821764 0.204769604306492 -0.520684375807221
17 0.069582391289496 0.580452109783500 0.171135371593681 0.394693850518349 -0.112239093843278
18 -0.065919357716661 0.231259773581902 0.248493770631752 -0.047372236052016 0.147848163025665
15 16 17 18
0 0.053010514745100 -0.028685421905729 -0.000525723801415 0.036404133718447
1 -0.056383529859023 -0.022866101747853 0.006589231546584 -0.010610372251539
2 0.254438409732143 -0.131518519634088 0.001488741288676 0.163061963531179
3 -0.298485489041802 -0.121446567673978 0.024618202938835 -0.066836849225946
4 -0.000002485054727 -0.039124653164557 -0.055000895118589 0.006102644737597
5 -0.015498575089519 0.024555826404738 0.102006319713562 0.102438720593937
6 0.171835211787791 -0.150117511751832 -0.146009370789700 0.114960627601555
7 0.158448819391100 0.239662918324853 -0.336238731605566 -0.225303297419205
8 -0.194576613466614 -0.116694139340039 0.136480420531018 0.209222711307026
9 -0.100234545133193 -0.170971695178907 0.255104395606576 0.247874683643859
10 0.149500198501127 0.377351087028566 0.069186297609092 -0.066065696707585
11 0.185134974871099 0.031696042765821 0.580550633185162 0.231956735057806
12 0.005745372072855 0.554927290486025 0.171602787253453 0.247653234453874
13 1.075619104434593 0.205571729983420 0.393580223495832 -0.047557500724589
14 0.247831512815090 -0.521837877492969 -0.110890616510436 0.148694545426253
15 3.229921762562022 0.218867462432928 -0.591900438509104 0.082945284863451
16 0.218752641597815 2.697303428890837 -0.003043307445853 0.898862741110535
17 -0.592161616294639 -0.002385112575017 3.349621587668069 -0.107366761722403
18 0.082990920008765 0.898026483115260 -0.106077638391523 3.624123604241539
Root EOM Energy Delta E Res. Norm Conv?
Norm of residual vector 0 before precondition 0.0000002221124
Norm of residual vector 0 after precondition 0.0000002221124
1 0.4934035777 8.90e-10 2.22e-07 Y
Norm of residual vector 1 before precondition 0.0000006172099
Norm of residual vector 1 after precondition 0.0000006172099
2 0.5796757888 1.08e-10 6.17e-07 Y
Collapsing to only 2 vector(s).
alpha
1 2 3 4 5 6 7 8 9 10
1 0.9768936 -0.0236827 -0.0359611 -0.0398672 0.0267389 0.0277253 0.0165608 0.0054926 -0.0076233 -0.1527347
2 0.0219218 0.9817751 -0.0060302 0.0276069 0.0143294 -0.0158244 0.0039974 -0.0131280 0.0802621 0.0594056
3 -0.2090089 0.0034804 -0.0500811 -0.0510572 0.0458874 0.0782157 0.0651938 0.0057661 -0.0628509 -0.7142181
4 -0.0034797 -0.1873110 -0.0124300 0.0415608 0.0403826 -0.0601476 -0.0010607 -0.0374771 0.3944326 0.3280612
5 -0.0378479 0.0108991 -0.4482220 -0.6789498 0.3751539 0.2374789 0.0950142 0.1099141 0.1704818 -0.0396357
6 -0.0014322 -0.0179698 -0.3395015 0.5508301 0.4193475 -0.0312950 0.2746659 -0.2783768 0.4051048 -0.0776800
7 0.0078072 -0.0020836 0.3384417 0.1042216 -0.0340367 -0.0889292 0.1262555 0.0351057 0.1255053 -0.1907879
8 -0.0009131 -0.0035055 -0.2898323 0.2925593 0.2432118 -0.0611539 -0.0320043 0.2577695 -0.3252861 -0.0741216
9 -0.0022081 -0.0000474 -0.5570140 -0.0499150 -0.2952809 -0.3394476 -0.1336646 -0.2009760 -0.1832321 0.2088145
10 -0.0001380 -0.0009014 -0.2347510 0.3038227 -0.0410489 0.2864944 0.0304040 0.3672130 -0.3814049 0.0571203
11 -0.0004564 -0.0000416 -0.2765863 0.0514774 -0.3999885 -0.1625656 -0.2356441 0.0018534 0.1901276 -0.3158183
12 0.0000023 0.0001501 0.0111198 -0.1175937 0.0598818 -0.1691489 0.0610968 -0.5567642 -0.2274386 -0.0619220
13 0.0001100 0.0000249 0.1700276 -0.0045548 0.4498358 0.0736790 -0.1810457 -0.1834914 -0.3368011 0.1691430
14 -0.0000010 -0.0000344 -0.0799001 0.1059313 -0.2317438 0.6322682 -0.1197955 -0.0575223 0.1623041 0.2293676
15 -0.0000122 -0.0000037 -0.0272216 -0.0254626 -0.1260015 -0.0318028 0.2786108 0.1240574 0.1100086 0.0982504
16 0.0000005 0.0000072 0.0097353 -0.0509243 0.1810911 -0.4504198 -0.0615409 0.2678734 0.0204195 0.2239165
17 -0.0000029 -0.0000009 -0.0083609 -0.0732489 -0.2173568 -0.0152777 0.7372874 0.0580708 -0.1112507 0.0976248
18 0.0000001 0.0000013 0.0500786 -0.0278016 0.1045486 -0.2408900 0.0063885 0.4676565 0.1641044 -0.0315241
19 0.0000005 0.0000002 0.0243903 0.0239683 0.0555460 0.0231621 -0.3792093 0.0983956 0.2463983 -0.0627337
11 12 13 14 15 16 17 18 19
1 -0.0969380 0.0285115 -0.0497074 -0.0136620 0.0424597 -0.0186065 0.0371708 0.0066868 -0.0361627
2 -0.1073905 0.0134728 0.0239826 -0.0976823 -0.0175158 0.0366125 0.0236077 -0.0167931 -0.0056612
3 -0.4727949 0.1509143 -0.2482708 -0.0623218 0.2109849 -0.0869841 0.1783518 0.0312319 -0.1710190
4 -0.5662066 0.0664887 0.1347301 -0.5274472 -0.0992963 0.1956641 0.1265794 -0.0878332 -0.0269363
5 0.0896372 -0.1005857 0.2510419 0.0155690 -0.0708540 -0.0141203 0.0144817 0.0136545 -0.0384556
6 0.0911256 -0.0906858 -0.0650981 0.2142317 0.0212259 -0.0518960 -0.0695019 -0.0688493 -0.0438206
7 0.0392390 0.0829623 0.7823073 0.1469607 0.0191424 -0.1319149 0.1934266 0.0749587 -0.3067288
8 0.1319643 0.3561581 0.1986890 -0.3214744 -0.0720802 0.0712101 0.0901925 0.4430049 0.2939562
9 -0.1249611 0.3561277 0.1401139 0.2093512 0.1996030 -0.1606467 0.0538425 -0.2001957 -0.1829555
10 -0.0810870 -0.4629819 0.1417624 -0.1250371 0.0898017 0.1034751 0.0039883 -0.3255902 -0.3203936
11 -0.0100498 -0.2500561 0.0372271 0.0128729 -0.5609970 0.1658995 -0.1981707 0.2695343 -0.1486650
12 0.1801683 -0.2331960 0.0616396 -0.2302372 0.2964501 0.5255068 0.0627145 0.1944746 -0.1876110
13 -0.2055955 0.2071215 -0.0801505 0.1529133 -0.4284101 -0.0158440 -0.2036185 0.0718553 -0.4568854
14 -0.0932155 0.1220326 -0.0292865 0.2745117 0.2178950 0.1567718 0.1357025 0.4772898 -0.1193835
15 0.4162290 0.1819873 -0.3426148 -0.2630176 -0.1889412 -0.1068736 0.4353721 0.0227215 -0.4870751
16 -0.2052483 -0.4241240 -0.1437660 0.1578299 0.2195596 -0.2421784 0.1551022 0.4731007 -0.1194899
17 -0.1622373 0.0810865 0.0079384 -0.0437155 0.0223743 -0.0430416 -0.5342949 0.2262147 -0.0656281
18 0.0249258 0.2664299 -0.0900128 0.3159158 0.1252570 0.6667189 -0.0943267 -0.1300545 -0.1280997
19 0.2272135 0.1153153 -0.0026875 -0.3604546 0.3884179 -0.2136252 -0.5344821 0.0472378 -0.3100615
alpha_old
1 2 3 4 5 6 7 8 9 10
1 0.9768936 -0.0236827 -0.0356346 0.0400780 -0.0266326 -0.0285510 -0.0116100 0.0026342 -0.0011927 0.1696036
2 0.0219218 0.9817751 -0.0062485 -0.0273820 -0.0150464 0.0154659 -0.0023137 -0.0209822 -0.1176795 -0.0271571
3 -0.2090089 0.0034805 -0.0482288 0.0499722 -0.0494405 -0.0815004 -0.0263950 0.0095444 0.0090934 0.7960977
4 -0.0034797 -0.1873110 -0.0131656 -0.0406105 -0.0409812 0.0597841 -0.0059122 -0.0679035 -0.6039338 -0.1586470
5 -0.0378479 0.0108991 -0.4474349 0.6866803 -0.3597695 -0.2418765 -0.1694046 0.0078929 -0.1024605 0.0282046
6 -0.0014322 -0.0179698 -0.3402241 -0.5477514 -0.4422498 0.0153406 -0.1470558 -0.4433827 -0.2480791 0.0736297
7 0.0078072 -0.0020836 0.3401981 -0.1088348 0.0218383 0.0848939 -0.1468967 -0.0567314 -0.0488837 0.1820893
8 -0.0009131 -0.0035055 -0.2938969 -0.2858517 -0.2431205 0.0586905 -0.0636033 0.2833651 0.3508571 0.0153253
9 -0.0022080 -0.0000474 -0.5546444 0.0469857 0.2968825 0.3472817 0.2298776 -0.0777600 0.0859419 -0.1867897
10 -0.0001379 -0.0009014 -0.2344816 -0.3042627 0.0377676 -0.2882640 -0.1106252 0.4131115 0.2488212 -0.0548654
11 -0.0004564 -0.0000416 -0.2785716 -0.0519258 0.4133990 0.1769551 0.1465950 0.0568484 -0.1849169 0.3327178
12 0.0000024 0.0001501 0.0148178 0.1142687 -0.0702591 0.1641739 0.2431372 -0.4820900 0.3487465 -0.0089034
13 0.0001100 0.0000249 0.1671465 0.0125605 -0.4448825 -0.0780965 0.3796976 0.0639632 0.1269309 -0.1280044
14 -0.0000011 -0.0000344 -0.0822114 -0.1045722 0.2484167 -0.6248134 0.1283008 -0.0041714 -0.2514407 -0.1827931
15 -0.0000122 -0.0000037 -0.0229042 0.0187174 0.1121489 0.0265663 -0.3696017 -0.0963671 0.1198369 -0.1984989
16 0.0000005 0.0000072 0.0090226 0.0534068 -0.1843122 0.4494328 -0.0478457 0.2943242 -0.1979314 -0.1554786
17 -0.0000027 -0.0000008 0.0084183 0.0512209 0.1673420 -0.0063115 -0.6378033 -0.2622068 0.1882016 -0.0899159
18 0.0000000 0.0000013 0.0482074 0.0303894 -0.1036986 0.2411324 -0.2667851 0.3654605 -0.1743325 0.0425301
11 12 13 14 15 16 17 18
1 -0.0725860 -0.0150533 -0.0495689 -0.0086040 0.0361045 0.0409742 0.0324851 -0.0211665
2 -0.0899104 0.0061596 0.0244273 0.0952837 0.0335533 -0.0144129 -0.0037614 -0.0185864
3 -0.3669014 -0.0835479 -0.2476101 -0.0477139 0.1784348 0.1956258 0.1535921 -0.1005453
4 -0.4805537 0.0388253 0.1371295 0.5162288 0.1765867 -0.0773781 -0.0207040 -0.0959899
5 0.1608719 0.0689169 0.2508199 0.0270988 -0.0499606 0.0060981 0.0424452 -0.0201449
6 0.2083756 0.0387052 -0.0660781 -0.2020397 -0.0819030 -0.0053618 -0.0264322 -0.0729090
7 0.1079613 -0.1201772 0.7814083 -0.1099788 -0.0007850 0.1930989 0.2977854 -0.1732564
8 -0.0688165 -0.3098662 0.1996651 0.3611886 0.1161147 0.0147202 0.1063263 0.5147254
9 -0.2643429 -0.3252563 0.1393574 -0.2867873 0.0322842 0.1724030 -0.0131073 -0.2660536
10 -0.1340875 0.5090539 0.1431603 0.0067468 0.0896642 -0.0825323 0.0037536 -0.4543840
11 0.2658372 0.1688478 0.0364775 0.2386243 -0.4111393 -0.3464073 0.3027790 0.0863030
12 0.0040446 0.2851991 0.0632658 0.0831788 0.5028268 -0.3469606 0.2775924 0.0068316
13 -0.2548365 -0.2032492 -0.0811314 -0.0008228 -0.4739800 -0.2066728 0.3734323 -0.2583905
14 -0.0087985 -0.1599050 -0.0306355 -0.2804355 0.2351512 -0.0438890 0.4406661 0.2468677
15 0.2697948 -0.1971829 -0.3422084 0.3968187 0.0615473 0.2922800 0.4262772 -0.3583004
16 -0.0803180 0.4204638 -0.1437263 -0.2769569 0.0465942 0.2920948 0.4208932 0.2553997
17 -0.4604526 0.0475931 0.0092961 -0.1615657 -0.3037724 -0.2640132 0.1028582 0.1875254
18 0.1434889 -0.3390413 -0.0920283 -0.2299999 0.3204986 -0.5952166 0.0207287 -0.1948693
alpha_tot
1 2 3 4 5 6 7 8 9 10
1 0.9768936 -0.0236827 -0.0359611 -0.0398672 0.0267389 0.0277253 0.0165608 0.0054926 -0.0076233 -0.1527347
2 0.0219218 0.9817751 -0.0060302 0.0276069 0.0143294 -0.0158244 0.0039974 -0.0131280 0.0802621 0.0594056
3 -0.2090089 0.0034804 -0.0500811 -0.0510572 0.0458874 0.0782157 0.0651938 0.0057661 -0.0628509 -0.7142181
4 -0.0034797 -0.1873110 -0.0124300 0.0415608 0.0403826 -0.0601476 -0.0010607 -0.0374771 0.3944326 0.3280612
5 -0.0378479 0.0108991 -0.4482220 -0.6789498 0.3751539 0.2374789 0.0950142 0.1099141 0.1704818 -0.0396357
6 -0.0014322 -0.0179698 -0.3395015 0.5508301 0.4193475 -0.0312950 0.2746659 -0.2783768 0.4051048 -0.0776800
7 0.0078072 -0.0020836 0.3384417 0.1042216 -0.0340367 -0.0889292 0.1262555 0.0351057 0.1255053 -0.1907879
8 -0.0009131 -0.0035055 -0.2898323 0.2925593 0.2432118 -0.0611539 -0.0320043 0.2577695 -0.3252861 -0.0741216
9 -0.0022081 -0.0000474 -0.5570140 -0.0499150 -0.2952809 -0.3394476 -0.1336646 -0.2009760 -0.1832321 0.2088145
10 -0.0001380 -0.0009014 -0.2347510 0.3038227 -0.0410489 0.2864944 0.0304040 0.3672130 -0.3814049 0.0571203
11 -0.0004564 -0.0000416 -0.2765863 0.0514774 -0.3999885 -0.1625656 -0.2356441 0.0018534 0.1901276 -0.3158183
12 0.0000023 0.0001501 0.0111198 -0.1175937 0.0598818 -0.1691489 0.0610968 -0.5567642 -0.2274386 -0.0619220
13 0.0001100 0.0000249 0.1700276 -0.0045548 0.4498358 0.0736790 -0.1810457 -0.1834914 -0.3368011 0.1691430
14 -0.0000010 -0.0000344 -0.0799001 0.1059313 -0.2317438 0.6322682 -0.1197955 -0.0575223 0.1623041 0.2293676
15 -0.0000122 -0.0000037 -0.0272216 -0.0254626 -0.1260015 -0.0318028 0.2786108 0.1240574 0.1100086 0.0982504
16 0.0000005 0.0000072 0.0097353 -0.0509243 0.1810911 -0.4504198 -0.0615409 0.2678734 0.0204195 0.2239165
17 -0.0000029 -0.0000009 -0.0083609 -0.0732489 -0.2173568 -0.0152777 0.7372874 0.0580708 -0.1112507 0.0976248
18 0.0000001 0.0000013 0.0500786 -0.0278016 0.1045486 -0.2408900 0.0063885 0.4676565 0.1641044 -0.0315241
19 0.0000005 0.0000002 0.0243903 0.0239683 0.0555460 0.0231621 -0.3792093 0.0983956 0.2463983 -0.0627337
11 12 13 14 15 16 17 18 19
1 -0.0969380 0.0285115 -0.0497074 -0.0136620 0.0424597 -0.0186065 0.0371708 0.0066868 -0.0361627
2 -0.1073905 0.0134728 0.0239826 -0.0976823 -0.0175158 0.0366125 0.0236077 -0.0167931 -0.0056612
3 -0.4727949 0.1509143 -0.2482708 -0.0623218 0.2109849 -0.0869841 0.1783518 0.0312319 -0.1710190
4 -0.5662066 0.0664887 0.1347301 -0.5274472 -0.0992963 0.1956641 0.1265794 -0.0878332 -0.0269363
5 0.0896372 -0.1005857 0.2510419 0.0155690 -0.0708540 -0.0141203 0.0144817 0.0136545 -0.0384556
6 0.0911256 -0.0906858 -0.0650981 0.2142317 0.0212259 -0.0518960 -0.0695019 -0.0688493 -0.0438206
7 0.0392390 0.0829623 0.7823073 0.1469607 0.0191424 -0.1319149 0.1934266 0.0749587 -0.3067288
8 0.1319643 0.3561581 0.1986890 -0.3214744 -0.0720802 0.0712101 0.0901925 0.4430049 0.2939562
9 -0.1249611 0.3561277 0.1401139 0.2093512 0.1996030 -0.1606467 0.0538425 -0.2001957 -0.1829555
10 -0.0810870 -0.4629819 0.1417624 -0.1250371 0.0898017 0.1034751 0.0039883 -0.3255902 -0.3203936
11 -0.0100498 -0.2500561 0.0372271 0.0128729 -0.5609970 0.1658995 -0.1981707 0.2695343 -0.1486650
12 0.1801683 -0.2331960 0.0616396 -0.2302372 0.2964501 0.5255068 0.0627145 0.1944746 -0.1876110
13 -0.2055955 0.2071215 -0.0801505 0.1529133 -0.4284101 -0.0158440 -0.2036185 0.0718553 -0.4568854
14 -0.0932155 0.1220326 -0.0292865 0.2745117 0.2178950 0.1567718 0.1357025 0.4772898 -0.1193835
15 0.4162290 0.1819873 -0.3426148 -0.2630176 -0.1889412 -0.1068736 0.4353721 0.0227215 -0.4870751
16 -0.2052483 -0.4241240 -0.1437660 0.1578299 0.2195596 -0.2421784 0.1551022 0.4731007 -0.1194899
17 -0.1622373 0.0810865 0.0079384 -0.0437155 0.0223743 -0.0430416 -0.5342949 0.2262147 -0.0656281
18 0.0249258 0.2664299 -0.0900128 0.3159158 0.1252570 0.6667189 -0.0943267 -0.1300545 -0.1280997
19 0.2272135 0.1153153 -0.0026875 -0.3604546 0.3884179 -0.2136252 -0.5344821 0.0472378 -0.3100615
Procedure converged for 2 root(s).
Energy written to chkpt:Etot -75.6428574689
EOM CC2 R0 for root 0 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 3 0
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 122 DPD File2: RIA 3 0
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) 0.000370987843502 0.000137572053661 -0.000385585086957 -0.000003391245873 -0.000244682344379 0.000324951681438
1 ( 1) 0.008218279643758 -0.001821958412474 -0.000382970141083 0.002125661551277 -0.002859393378102 -0.000523924240022
2 ( 2) 0.686231428414299 0.055171698640509 -0.057905650065216 0.000433990421163 -0.004926222687558 0.004599838851513
File 122 DPD File2: RIA 3 0
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 122 DPD File2: RIA 3 0
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) -0.010643735684559 -0.004497021114441
File 122 DPD File2: RIA 3 0
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) -0.012112698032697 0.017985982756503 -0.001995610774242 0.006433035069264 0.000985125271787 -0.004660403136585 0.003199764096747 -0.002204337923383
EOM CC2 R0 for root 1 = 0.00000000000
Norm with produced ROHF-like quantities = 1.0000000000
DPD File2: RIA 3 1
DPD Parameters:
------------------
pnum = 0 qnum = 1 irrep = 3
Irreps = 4
Row and column dimensions for DPD Block:
----------------------------------------
Irrep: 0 row = 3 col = 6
Irrep: 1 row = 0 col = 3
Irrep: 2 row = 1 col = 2
Irrep: 3 row = 1 col = 8
File 122 DPD File2: RIA 3 1
Matrix for Irrep 0
----------------------------------------
0 1 2 3 4 5
( 13) ( 14) ( 15) ( 16) ( 17) ( 18)
0 ( 0) 0.000020533996693 0.000114502968307 -0.000164436563410 0.000006840637399 -0.000304289182946 0.000105889298995
1 ( 1) 0.017807521783281 -0.005059022926248 -0.000707223091652 -0.000048407637540 0.003559123423343 -0.000963407758047
2 ( 2) -0.016211409990405 0.016580374153458 0.001591006978596 -0.000119150169698 0.000817475274390 0.001647107236625
File 122 DPD File2: RIA 3 1
Matrix for Irrep 1
----------------------------------------
0 1 2
( 10) ( 11) ( 12)
File 122 DPD File2: RIA 3 1
Matrix for Irrep 2
----------------------------------------
0 1
( 8) ( 9)
0 ( 3) 0.004389112549581 -0.002728374560458
File 122 DPD File2: RIA 3 1
Matrix for Irrep 3
----------------------------------------
0 1 2 3 4 5 6 7
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7)
0 ( 4) -0.691270010039451 0.051261548717796 0.022871466168343 -0.014433071475016 -0.015366709079597 -0.007614279940481 0.002585322639783 -0.001060061367168
Final Energetic Summary for Converged Roots of Irrep B2
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 7 13.426 108289.6 0.4934035777 -75.7291296799
Largest components of excited wave function #7:
2 13 0.6862314284
2 15 -0.0579056501
2 14 0.0551716986
4 1 0.0179859828
4 0 -0.0121126980
2 4 13 13 0.0535998876
4 2 13 13 0.0535998876
2 3 13 10 -0.0445219604
3 2 10 13 -0.0445219604
2 2 2 13 -0.0426370678
EOM State 8 15.774 127224.1 0.5796757888 -75.6428574689
Largest components of excited wave function #8:
4 0 -0.6912700100
4 1 0.0512615487
4 2 0.0228714662
1 13 0.0178075218
2 14 0.0165803742
4 4 0 13 -0.0599002412
4 4 13 0 -0.0599002412
3 4 10 0 0.0388947808
4 3 0 10 0.0388947808
2 4 2 0 0.0333808894
Total # of sigma evaluations: 74
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:36:20 2008
user time = 0.53 seconds = 0.01 minutes
system time = 0.47 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:36:20 2008
Total PSI3 wall time 2 seconds = 0.03 minutes
******************************************************************************
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