diff --git a/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.out b/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.out index 43088ed385..b33efc719a 100644 --- a/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.out +++ b/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.out @@ -1,2263 +1,2252 @@ -refund: UserID = kowalski -refund: SLURM Job ID = 1252086 -refund: Number of nodes = 1 -refund: Number of cores per node = 4 -refund: Number of cores = 4 -refund: Amount of time requested = 0:30 -refund: Directory = /home/kowalski/nwchem_mic/QA/tests/tce_mrcc_bwcc_subgroups + argument 1 = /home/edo/park/nwchem.git/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw + NWChem w/ OpenMP: maximum threads = 4 + + + +============================== echo of input deck ============================== +echo + +start tce_mrcc_bwcc_subgroups + +memory stack 1000 mb heap 100 mb global 500 mb verify + +geometry units au +H 0.00000000 -2.27289450 -1.58834700 +O 0.00000000 0.00000000 -.01350000 +H 0.00000000 2.27289450 -1.58834700 +end + +basis spherical + O library cc-pvdz + H library cc-pvdz +end + +charge 0 + +scf + rohf + singlet + thresh 1e-12 + tol2e 1e-12 +end + +tce + bwccsd + targetsym a1 + io ga + diis 0 + thresh 1e-10 + tilesize 18 +end + +mrccdata + subgroupsize 2 + improvetiling + se4t + root 1 + cas 2 2 +end + +task tce energy + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2018 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = lagrange + program = /home/edo/park/nwchem.git/bin/LINUX64/nwchem + date = Tue May 1 15:01:21 2018 + + compiled = Tue_May_01_15:01:11_2018 + source = /home/edo/park/nwchem.git + nwchem branch = Development + nwchem revision = nwchem_on_git-396-g89399e3 + ga revision = v5.6.4-237-ge47fc54 + use scalapack = F + input = /home/edo/park/nwchem.git/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw + prefix = tce_mrcc_bwcc_subgroups. + data base = ./tce_mrcc_bwcc_subgroups.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 131072001 doubles = 1000.0 Mbytes + global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) + total = 209715197 doubles = 1600.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + C2V symmetry detected + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 2.27289450 0.00000000 -1.25987760 + 2 O 8.0000 0.00000000 0.00000000 0.31496940 + 3 H 1.0000 -2.27289450 0.00000000 -1.25987760 + + Atomic Mass + ----------- + + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 6.0062361531 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.46327 + 2 Stretch 2 3 1.46327 + 3 Bend 1 2 3 110.56524 + + + XYZ format geometry + ------------------- + 3 + geometry + H 1.20276406 0.00000000 -0.66669856 + O 0.00000000 0.00000000 0.16667464 + H -1.20276406 0.00000000 -0.66669856 + + Basis "ao basis" -> "" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 P 1.77000000E+01 0.043018 + 4 P 3.85400000E+00 0.228913 + 4 P 1.04600000E+00 0.508728 + + 5 P 2.75300000E-01 1.000000 + + 6 D 1.18500000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + + +Entering MRCC input module + + roottooverlap 0 + usesamefock_it F + ignorecomplex F + savet F + se4t T + no_aposteriori F + Using fermivacuum by default + Using rootfromoverlap F + standard version of CCSD is used + All integrlas stored in memory + BYTES BYTES 8 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 24 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./tce_mrcc_bwcc_subgroups.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 11 + a2 2 + b1 7 + b2 4 + + + Forming initial guess at 0.3s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.76222910 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.222540 + 1-e energy = -116.161369 + 2-e energy = 34.932593 + HOMO = -0.385681 + LUMO = -0.069462 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a1 14 a2 15 a1 + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-12 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-12 + ---------------------------------------------- + + + #quartets = 1.953D+03 #integrals = 1.482D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 36865 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.7145460858 1.07D+00 5.30D-01 0.2 + 2 -75.7822530255 3.23D-01 1.81D-01 0.2 + 3 -75.7967312240 3.07D-01 1.83D-01 0.2 + 4 -75.8019437894 9.19D-02 4.36D-02 0.2 + 5 -75.8023797839 5.95D-03 3.01D-03 0.2 + 6 -75.8023866359 2.44D-05 1.05D-05 0.2 + 7 -75.8023866360 7.22D-11 2.94D-11 0.3 + 8 -75.8023866360 5.56D-14 4.03D-14 0.3 + + + Final RHF results + ------------------ + + Total SCF energy = -75.802386635970 + One-electron energy = -116.993363154889 + Two-electron energy = 35.184740365810 + Nuclear repulsion energy = 6.006236153108 + + Time for solution = 0.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 b2 5 a1 + 6 a1 7 b1 8 a1 9 b1 10 b2 + 11 a1 12 b1 13 a2 14 a1 15 a1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.6240 + 2 -1.2092 + 3 -0.5151 + 4 -0.4891 + 5 -0.4746 + 6 0.0615 + 7 0.1307 + 8 0.6104 + 9 0.6385 + 10 1.1422 + 11 1.1920 + 12 1.3139 + 13 1.4467 + 14 1.4979 + 15 1.5698 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.209222D+00 Symmetry=a1 + MO Center= 2.5D-17, -3.6D-18, 1.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.551385 2 O s 7 0.479555 2 O s + + Vector 3 Occ=2.000000D+00 E=-5.150884D-01 Symmetry=b1 + MO Center= 5.7D-17, -3.7D-33, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.443189 2 O px 12 0.322163 2 O px + 1 0.251198 1 H s 20 -0.251198 3 H s + 2 0.183505 1 H s 21 -0.183505 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.890532D-01 Symmetry=b2 + MO Center= -1.1D-38, 3.3D-18, 1.6D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.655421 2 O py 13 0.491569 2 O py + + Vector 5 Occ=2.000000D+00 E=-4.745911D-01 Symmetry=a1 + MO Center= -1.6D-16, -2.3D-19, -5.5D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.500308 2 O pz 14 0.397478 2 O pz + 1 -0.202327 1 H s 20 -0.202327 3 H s + 8 0.181505 2 O s 2 -0.152393 1 H s + 21 -0.152393 3 H s + + Vector 6 Occ=0.000000D+00 E= 6.145975D-02 Symmetry=a1 + MO Center= -8.3D-17, 8.7D-34, -4.9D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.549888 1 H s 21 0.549888 3 H s + 8 -0.463072 2 O s 14 0.409259 2 O pz + 11 0.347122 2 O pz 1 0.201990 1 H s + 20 0.201990 3 H s + + Vector 7 Occ=0.000000D+00 E= 1.306550D-01 Symmetry=b1 + MO Center= -6.8D-17, 1.1D-16, -5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.691459 1 H s 21 -0.691459 3 H s + 12 -0.566310 2 O px 9 -0.413063 2 O px + 1 0.182776 1 H s 20 -0.182776 3 H s + + Vector 8 Occ=0.000000D+00 E= 6.103577D-01 Symmetry=a1 + MO Center= -5.1D-15, -7.8D-17, -7.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.897120 1 H s 20 0.897120 3 H s + 2 -0.826011 1 H s 21 -0.826011 3 H s + 8 0.422287 2 O s 11 0.197076 2 O pz + + Vector 9 Occ=0.000000D+00 E= 6.385240D-01 Symmetry=b1 + MO Center= 6.1D-15, 1.1D-33, -6.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.023395 1 H s 21 -1.023395 3 H s + 1 -0.918043 1 H s 20 0.918043 3 H s + 9 0.220638 2 O px + + Vector 10 Occ=0.000000D+00 E= 1.142243D+00 Symmetry=b2 + MO Center= 2.2D-16, -2.5D-16, -9.0D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.883218 2 O py 10 0.867638 2 O py + 4 -0.242795 1 H py 23 -0.242795 3 H py + + Vector 11 Occ=0.000000D+00 E= 1.191960D+00 Symmetry=a1 + MO Center= 0.0D+00, 1.7D-16, 1.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.888191 2 O pz 11 0.808307 2 O pz + 5 -0.312836 1 H pz 24 -0.312836 3 H pz + 7 0.288792 2 O s 8 -0.172507 2 O s + + Vector 12 Occ=0.000000D+00 E= 1.313850D+00 Symmetry=b1 + MO Center= -2.8D-17, 5.4D-33, -5.9D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.031264 2 O px 9 -0.802203 2 O px + 3 0.294908 1 H px 22 0.294908 3 H px + 5 0.261413 1 H pz 24 -0.261413 3 H pz + 2 -0.222048 1 H s 21 0.222048 3 H s + 1 -0.153463 1 H s 20 0.153463 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.446731D+00 Symmetry=a2 + MO Center= -7.8D-16, -2.5D-16, -6.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.697136 1 H py 23 -0.697136 3 H py + + Vector 14 Occ=0.000000D+00 E= 1.497928D+00 Symmetry=a1 + MO Center= -4.2D-15, -3.4D-17, -2.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.132572 2 O s 8 -1.016480 2 O s + 3 0.439295 1 H px 6 0.439711 2 O s + 22 -0.439295 3 H px 11 -0.157928 2 O pz + + Vector 15 Occ=0.000000D+00 E= 1.569817D+00 Symmetry=a1 + MO Center= -1.1D-16, 1.2D-19, -3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.602531 1 H pz 14 -0.603655 2 O pz + 24 0.602531 3 H pz 11 0.504503 2 O pz + 8 -0.239641 2 O s 1 -0.180489 1 H s + 20 -0.180489 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13872056 + + moments of inertia (a.u.) + ------------------ + 4.439626572061 0.000000000000 0.000000000000 + 0.000000000000 14.852574061559 0.000000000000 + 0.000000000000 0.000000000000 10.412947489498 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 H 1 0.75 0.45 0.29 0.02 + 2 O 8 8.49 2.00 0.89 1.05 2.53 2.02 0.00 + 3 H 1 0.75 0.45 0.29 0.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.822042 0.000000 0.000000 + + 2 2 0 0 -1.957574 0.000000 10.332099 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -5.976175 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.573687 0.000000 3.968229 + + + Parallel integral file used 4 records with 0 large values + +WARNING!!!!!!!! ROHF FOR MRCC CODE. OCC HAS BEEN CHANGED. +Occupation nocc(1) 5 nocc(2) 5 mult 1 nopen 0 + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + General Information + ------------------- + Number of processors : 4 + Wavefunction type : Restricted open-shell Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 48 + Alpha orbitals : 24 + Beta orbitals : 24 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 24 + Number of AO shells : 12 + Use of symmetry is : on + Symmetry adaption is : on + Schwarz screening : 0.10D-11 + + Correlation Information + ----------------------- + Calculation type : State Specific Multireference Brillouin-Wigner CCSD theory + Perturbative correction : none + Max iterations : 100 + Residual threshold : 0.10D-09 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + Amplitude update : Jacobi + I/O scheme : Global Array Library + +Active elec : 2 +Active orbs : 2 + + +Alpha 10 +Beta 10 + 222220 1 + 2222ab 2 + 2222ba 3 + 222202 4 + +Total no. of references: 4 + + +MRCC module - reference analysis + +Fermi vacuum according to SCF wave function has been requested. + +MRCC module finished + + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + Memory Information + ------------------ + Available GA space size is 262142848 doubles + Available MA space size is 144177276 doubles + +Maximum block size 18 supplied by input +Maximum block size doubles + +nbf,nmo(1): 24 24 + + +Blocks for reference 1 + + Block Spin Irrep Size Offset Alpha Active + ----------------------------------------------------------- + 1 alpha a1 3 doubles 0 1 T + 2 alpha b1 1 doubles 3 2 T + 3 alpha b2 1 doubles 4 3 T + 4 beta a1 3 doubles 5 4 T + 5 beta b1 1 doubles 8 5 T + 6 beta b2 1 doubles 9 6 T + 7 alpha a1 8 doubles 10 7 T + 8 alpha a2 2 doubles 18 8 F + 9 alpha b1 6 doubles 20 9 F + 10 alpha b2 3 doubles 26 10 F + 11 beta a1 8 doubles 29 11 T + 12 beta a2 2 doubles 37 12 F + 13 beta b1 6 doubles 39 13 F + 14 beta b2 3 doubles 45 14 F + +Blocks for reference 2 + + Block Spin Irrep Size Offset Alpha Active + ----------------------------------------------------------- + 1 alpha a1 3 doubles 0 1 T + 2 alpha b1 1 doubles 3 2 T + 3 alpha b2 1 doubles 4 3 T + 4 beta a1 3 doubles 5 4 T + 5 beta b1 1 doubles 8 5 T + 6 beta b2 1 doubles 9 6 T + 7 alpha a1 8 doubles 10 7 T + 8 alpha a2 2 doubles 18 8 F + 9 alpha b1 6 doubles 20 9 F + 10 alpha b2 3 doubles 26 10 F + 11 beta a1 8 doubles 29 11 T + 12 beta a2 2 doubles 37 12 F + 13 beta b1 6 doubles 39 13 F + 14 beta b2 3 doubles 45 14 F + +Blocks for reference 3 + + Block Spin Irrep Size Offset Alpha Active + ----------------------------------------------------------- + 1 alpha a1 3 doubles 0 1 T + 2 alpha b1 1 doubles 3 2 T + 3 alpha b2 1 doubles 4 3 T + 4 beta a1 3 doubles 5 4 T + 5 beta b1 1 doubles 8 5 T + 6 beta b2 1 doubles 9 6 T + 7 alpha a1 8 doubles 10 7 T + 8 alpha a2 2 doubles 18 8 F + 9 alpha b1 6 doubles 20 9 F + 10 alpha b2 3 doubles 26 10 F + 11 beta a1 8 doubles 29 11 T + 12 beta a2 2 doubles 37 12 F + 13 beta b1 6 doubles 39 13 F + 14 beta b2 3 doubles 45 14 F + +Blocks for reference 4 + + Block Spin Irrep Size Offset Alpha Active + ----------------------------------------------------------- + 1 alpha a1 3 doubles 0 1 T + 2 alpha b1 1 doubles 3 2 T + 3 alpha b2 1 doubles 4 3 T + 4 beta a1 3 doubles 5 4 T + 5 beta b1 1 doubles 8 5 T + 6 beta b2 1 doubles 9 6 T + 7 alpha a1 8 doubles 10 7 T + 8 alpha a2 2 doubles 18 8 F + 9 alpha b1 6 doubles 20 9 F + 10 alpha b2 3 doubles 26 10 F + 11 beta a1 8 doubles 29 11 T + 12 beta a2 2 doubles 37 12 F + 13 beta b1 6 doubles 39 13 F + 14 beta b2 3 doubles 45 14 F + +MRCC tiling completed in 0.0 0.0 + + #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 36865 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + +tce_ao1e_fock2e 0.03200 0.05240 +F: 1 in bytes = 3040 +tce_mo1e 0.00000 0.00078 +eone,etwo,enrep,energy -116.993363154889 35.184740365810 6.006236153108 -75.802386635971 +mrcc_uhf_energy 0.00800 0.00443 + + Parallel integral file used 4 records with 0 large values + + + #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 36865 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + +tce_ao1e_fock2e 0.02000 0.04126 +F: 2 in bytes = 3040 +tce_mo1e 0.00000 0.00077 +eone,etwo,enrep,energy -115.195170344225 33.608227410771 6.006236153108 -75.580706780346 +mrcc_uhf_energy 0.00400 0.00598 + + Parallel integral file used 4 records with 0 large values + + + #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 36865 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + +tce_ao1e_fock2e 0.02400 0.04094 +F: 3 in bytes = 3040 +tce_mo1e 0.00000 0.00079 +eone,etwo,enrep,energy -115.195170344225 33.608227410771 6.006236153108 -75.580706780346 +mrcc_uhf_energy 0.00400 0.00459 + + Parallel integral file used 4 records with 0 large values + + + #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 36865 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + +tce_ao1e_fock2e 0.03200 0.04128 +F: 4 in bytes = 3040 +tce_mo1e 0.00000 0.00076 +eone,etwo,enrep,energy -113.396977533560 32.151825970347 6.006236153108 -75.238915410105 +mrcc_uhf_energy 0.00400 0.00393 + + Parallel integral file used 4 records with 0 large values + + +Subgroups will be used +====================== + +Total Number of cores: 4 + +Nodes per ref: 2 +Free nodes left: 0 +Total number of non-overlapping groups: 2 + + +Processor distribution +====================== + +Subgroup no. 1 size: 2 +Subgroup no. 2 size: 2 + +Reference static distribution +============================= + +Reference no. 1 will run on: 1 +Reference no. 2 will run on: 2 +Reference no. 3 will run on: 1 +Reference no. 4 will run on: 2 + +2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 +2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 +Ref. 1 Half 2-e 0.14 0.16 +V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 +Ref. 2 Half 2-e 0.15 0.18 +V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 +Ref. 1 2-e transform. completed +2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 +Ref. 2 2-e transform. completed +2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 +Ref. 3 Half 2-e 0.15 0.15 +V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 +Ref. 4 Half 2-e 0.14 0.14 +V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 +Ref. 3 2-e transform. completed + +Integral replication completed. +Proceeding the allocation of the memory for intermediates. + +T2: 1 in bytes = 44424 +T1: 1 in bytes = 528 +T2: 3 in bytes = 44424 +T1: 3 in bytes = 528 +Ref. 4 2-e transform. completed +T2: 2 in bytes = 44424 +T1: 2 in bytes = 528 +T2: 4 in bytes = 44424 +T1: 4 in bytes = 528 +Done. + + +Symmetry of references + +Ref. 1 sym:a1 +Ref. 2 sym:a1 +Ref. 3 sym:a1 +Ref. 4 sym:a1 +MR BWCCSD, version 1.0 + +Heff +============================================= + 0 1 -81.80862279 0.00000000 0.00000000 0.08855622 + 0 2 0.00000000 -81.58694293 0.08855622 -0.07974666 + 0 3 0.00000000 0.08855622 -81.58694293 -0.07974666 + 0 4 0.08855622 -0.07974666 -0.07974666 -81.24515156 + +Eigenvalues (real and imaginary) +============================================= + -81.191065893127 0.00000000 + -81.823176017176 0.00000000 + -81.537919159811 0.00000000 + -81.675499149087 0.00000000 + +Left eigenvectors +============================================= + 1 -0.13341581 -0.98520321 0.10758653 0.00000000 + 2 0.24142695 0.03975364 0.66342496 -0.70710678 + 3 0.24142695 0.03975364 0.66342496 0.70710678 + 4 -0.93039039 0.16190718 0.32887656 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.13341581 -0.98520321 0.10758653 0.00000000 +VR 2 0.24142695 0.03975364 0.66342496 -0.70710678 +VR 3 0.24142695 0.03975364 0.66342496 0.70710678 +VR 4 -0.93039039 0.16190718 0.32887656 0.00000000 +Target root: 2 + +BWCC iter. # 1 -81.8231760171764 -75.8169398640680 -81.8231760171764 + Residues and T update / sec 0.6 0.7 + +Heff +============================================= + 0 1 -82.04558482 0.00152283 0.00152283 0.06660336 + 0 2 0.00438777 -81.82161815 0.06442618 -0.06179644 + 0 3 0.00438777 0.06442618 -81.82161815 -0.06179644 + 0 4 0.06674386 -0.04869077 -0.04869077 -81.49532114 + +Eigenvalues (real and imaginary) +============================================= + -81.467131629853 0.00000000 + -82.054142255885 0.00000000 + -81.776824048270 0.00000000 + -81.886044329364 0.00000000 + +Left eigenvectors +============================================= + 1 -0.10915871 -0.99165684 0.09055497 -0.00000000 + 2 0.16180656 0.02538579 0.67668505 -0.70710678 + 3 0.16180656 0.02538579 0.67668505 0.70710678 + 4 -0.96732706 0.12380560 0.27567098 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.10860696 -0.99043380 0.06305860 -0.00000000 +VR 2 0.20127574 0.04072928 0.68785668 -0.70710678 +VR 3 0.20127574 0.04072928 0.68785668 0.70710678 +VR 4 -0.95246033 0.12539192 0.22300219 -0.00000000 +Target root: 2 + +BWCC iter. # 2 -82.0541422558846 -76.0479061027761 -0.2309662387081 + Residues and T update / sec 0.6 0.7 + +Heff +============================================= + 0 1 -82.04317066 0.00371484 0.00371484 0.06936149 + 0 2 0.00562823 -81.82334660 0.06810882 -0.05464085 + 0 3 0.00562823 0.06810882 -81.82334660 -0.05464085 + 0 4 0.07164374 -0.05234077 -0.05234077 -81.51601541 + +Eigenvalues (real and imaginary) +============================================= + -82.053359308701 0.00000000 + -81.486283609522 0.00000000 + -81.774780922233 0.00000000 + -81.891455419753 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98952545 0.11949183 -0.09803351 0.00000000 + 2 0.03604262 -0.18475305 -0.67915633 -0.70710678 + 3 0.03604262 -0.18475305 -0.67915633 0.70710678 + 4 0.13506017 0.95783836 -0.26054324 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98810445 0.11645075 -0.08411167 0.00000000 +VR 2 0.04438567 -0.19168039 -0.68161299 -0.70710678 +VR 3 0.04438567 -0.19168039 -0.68161299 0.70710678 +VR 4 0.14039027 0.95548756 -0.25245335 0.00000000 +Target root: 1 + +BWCC iter. # 3 -82.0533593087009 -76.0471231555925 0.0007829471836 + Residues and T update / sec 0.6 0.8 + +Heff +============================================= + 0 1 -82.05337137 0.00420445 0.00420445 0.06913356 + 0 2 0.00596305 -81.83160403 0.06798224 -0.05344035 + 0 3 0.00596305 0.06798224 -81.83160403 -0.05344035 + 0 4 0.07177056 -0.05110953 -0.05110953 -81.52777410 + +Eigenvalues (real and imaginary) +============================================= + -82.063609077994 0.00000000 + -81.498704847271 0.00000000 + -81.782453337953 0.00000000 + -81.899586270824 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98947042 0.12008123 -0.09838599 0.00000000 + 2 0.03687088 -0.18300217 -0.67952713 -0.70710678 + 3 0.03687088 -0.18300217 -0.67952713 0.70710678 + 4 0.13501618 0.95843670 -0.25846849 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98800496 0.11628154 -0.08491916 -0.00000000 +VR 2 0.04473387 -0.19024788 -0.68204815 -0.70710678 +VR 3 0.04473387 -0.19024788 -0.68204815 0.70710678 +VR 4 0.14086860 0.95608059 -0.24981868 -0.00000000 +Target root: 1 + +BWCC iter. # 4 -82.0636090779943 -76.0573729248858 -0.0102497692933 + Residues and T update / sec 0.6 0.7 + +Heff +============================================= + 0 1 -82.05518927 0.00426950 0.00426950 0.06923421 + 0 2 0.00617775 -81.83342479 0.06845615 -0.05299580 + 0 3 0.00617775 0.06845615 -81.83342479 -0.05299580 + 0 4 0.07247058 -0.05130380 -0.05130380 -81.53102366 + +Eigenvalues (real and imaginary) +============================================= + -82.065579735924 0.00000000 + -81.501809313439 0.00000000 + -81.783792516558 0.00000000 + -81.901880943315 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98937934 0.12128593 -0.09973741 0.00000000 + 2 0.03717933 -0.18472426 -0.67958469 -0.70710678 + 3 0.03717933 -0.18472426 -0.67958469 0.70710678 + 4 0.13551356 0.95762394 -0.25764655 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98768836 0.11670237 -0.08575358 0.00000000 +VR 2 0.04544148 -0.18982242 -0.68157796 -0.70710678 +VR 3 0.04544148 -0.18982242 -0.68157796 0.70710678 +VR 4 0.14262487 0.95619844 -0.25208985 0.00000000 +Target root: 1 + +BWCC iter. # 5 -82.0655797359238 -76.0593435828154 -0.0019706579296 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05664706 0.00434693 0.00434693 0.06920687 + 0 2 0.00628857 -81.83459367 0.06875090 -0.05282551 + 0 3 0.00628857 0.06875090 -81.83459367 -0.05282551 + 0 4 0.07273877 -0.05130848 -0.05130848 -81.53262257 + +Eigenvalues (real and imaginary) +============================================= + -82.067083693877 0.00000000 + -81.503395456424 0.00000000 + -81.784633249696 0.00000000 + -81.903344567852 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98936842 0.12166603 -0.10024805 0.00000000 + 2 0.03735496 -0.18515823 -0.67959775 -0.70710678 + 3 0.03735496 -0.18515823 -0.67959775 0.70710678 + 4 0.13549663 0.95740808 -0.25737932 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98758088 0.11663919 -0.08605896 -0.00000000 +VR 2 0.04572544 -0.18968197 -0.68145601 -0.70710678 +VR 3 0.04572544 -0.18968197 -0.68145601 0.70710678 +VR 4 0.14318651 0.95626189 -0.25264454 -0.00000000 +Target root: 1 + +BWCC iter. # 6 -82.0670836938766 -76.0608475407682 -0.0015039579528 + Residues and T update / sec 0.6 0.8 + +Heff +============================================= + 0 1 -82.05724440 0.00435835 0.00435835 0.06918543 + 0 2 0.00635741 -81.83513292 0.06898131 -0.05277526 + 0 3 0.00635741 0.06898131 -81.83513292 -0.05277526 + 0 4 0.07291632 -0.05136423 -0.05136423 -81.53331414 + +Eigenvalues (real and imaginary) +============================================= + -82.067708866436 0.00000000 + -81.504042511915 0.00000000 + -81.784958777968 0.00000000 + -81.904114229504 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98937053 0.12190476 -0.10065492 0.00000000 + 2 0.03737392 -0.18555543 -0.67956996 -0.70710678 + 3 0.03737392 -0.18555543 -0.67956996 0.70710678 + 4 0.13547077 0.95722390 -0.25736731 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98750425 0.11660337 -0.08614434 -0.00000000 +VR 2 0.04594521 -0.18971211 -0.68135025 -0.70710678 +VR 3 0.04594521 -0.18971211 -0.68135025 0.70710678 +VR 4 0.14357376 0.95625430 -0.25318536 -0.00000000 +Target root: 1 + +BWCC iter. # 7 -82.0677088664363 -76.0614727133279 -0.0006251725597 + Residues and T update / sec 0.6 0.8 + +Heff +============================================= + 0 1 -82.05757828 0.00436693 0.00436693 0.06916598 + 0 2 0.00639752 -81.83544736 0.06914368 -0.05275823 + 0 3 0.00639752 0.06914368 -81.83544736 -0.05275823 + 0 4 0.07300510 -0.05139716 -0.05139716 -81.53365542 + +Eigenvalues (real and imaginary) +============================================= + -82.068055345873 0.00000000 + -81.504358932172 0.00000000 + -81.785123104811 0.00000000 + -81.904591039001 0.00000000 + +Left eigenvectors +============================================= + 1 0.98937460 -0.12201008 0.10088199 0.00000000 + 2 -0.03738654 0.18576764 0.67954832 -0.70710678 + 3 -0.03738654 0.18576764 0.67954832 0.70710678 + 4 -0.13543407 -0.95712816 0.25739266 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98746534 -0.11655837 0.08618746 0.00000000 +VR 2 -0.04607065 0.18975029 0.68129352 -0.70710678 +VR 3 -0.04607065 0.18975029 0.68129352 0.70710678 +VR 4 -0.14376089 -0.95624463 0.25347582 0.00000000 +Target root: 1 + +BWCC iter. # 8 -82.0680553458734 -76.0618191927650 -0.0003464794371 + Residues and T update / sec 0.5 0.8 + +Heff +============================================= + 0 1 -82.05774407 0.00436911 0.00436911 0.06915252 + 0 2 0.00642106 -81.83562973 0.06925866 -0.05275457 + 0 3 0.00642106 0.06925866 -81.83562973 -0.05275457 + 0 4 0.07305369 -0.05142290 -0.05142290 -81.53382126 + +Eigenvalues (real and imaginary) +============================================= + -82.068227595765 0.00000000 + -81.504507049334 0.00000000 + -81.785201741749 0.00000000 + -81.904888391122 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98937811 0.12206328 -0.10102034 0.00000000 + 2 0.03738784 -0.18590526 -0.67953234 -0.70710678 + 3 0.03738784 -0.18590526 -0.67953234 0.70710678 + 4 0.13540774 0.95706793 -0.25742276 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98744296 0.11652816 -0.08620551 -0.00000000 +VR 2 0.04614767 -0.18978374 -0.68125692 -0.70710678 +VR 3 0.04614767 -0.18978374 -0.68125692 0.70710678 +VR 4 0.14386514 0.95623504 -0.25366639 -0.00000000 +Target root: 1 + +BWCC iter. # 9 -82.0682275957652 -76.0619914426567 -0.0001722498917 + Residues and T update / sec 0.6 0.8 + +Heff +============================================= + 0 1 -82.05783176 0.00437067 0.00437067 0.06914339 + 0 2 0.00643467 -81.83574297 0.06933935 -0.05275421 + 0 3 0.00643467 0.06933935 -81.83574297 -0.05275421 + 0 4 0.07307873 -0.05144070 -0.05144070 -81.53390519 + +Eigenvalues (real and imaginary) +============================================= + -82.068318435224 0.00000000 + -81.504580003961 0.00000000 + -81.785242116750 0.00000000 + -81.905082319408 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938034 -0.12208742 0.10109934 0.00000000 + 2 -0.03739068 0.18599077 0.67952259 -0.70710678 + 3 -0.03739068 0.18599077 0.67952259 0.70710678 + 4 -0.13538988 -0.95703163 0.25744326 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98743085 -0.11650714 0.08621913 0.00000000 +VR 2 -0.04619234 0.18980498 0.68123398 -0.70710678 +VR 3 -0.04619234 0.18980498 0.68123398 0.70710678 +VR 4 -0.14391957 -0.95622917 0.25378491 0.00000000 +Target root: 1 + +BWCC iter. # 10 -82.0683184352238 -76.0620822821154 -0.0000908394587 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05787722 0.00437176 0.00437176 0.06913744 + 0 2 0.00644248 -81.83581533 0.06939599 -0.05275469 + 0 3 0.00644248 0.06939599 -81.83581533 -0.05275469 + 0 4 0.07309178 -0.05145344 -0.05145344 -81.53394806 + +Eigenvalues (real and imaginary) +============================================= + -82.068365481064 0.00000000 + -81.504615826291 0.00000000 + -81.785263313284 0.00000000 + -81.905211324234 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938159 0.12209828 -0.10114463 0.00000000 + 2 0.03739424 -0.18604640 -0.67951687 -0.70710678 + 3 0.03739424 -0.18604640 -0.67951687 0.70710678 + 4 0.13537874 0.95700861 -0.25745564 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98742416 0.11649346 -0.08623046 0.00000000 +VR 2 0.04621829 -0.18981753 -0.68121891 -0.70710678 +VR 3 0.04621829 -0.18981753 -0.68121891 0.70710678 +VR 4 0.14394884 0.95622585 -0.25386195 0.00000000 +Target root: 1 + +BWCC iter. # 11 -82.0683654810638 -76.0621293279554 -0.0000470458400 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05790112 0.00437281 0.00437281 0.06913362 + 0 2 0.00644693 -81.83586306 0.06943577 -0.05275516 + 0 3 0.00644693 0.06943577 -81.83586306 -0.05275516 + 0 4 0.07309844 -0.05146251 -0.05146251 -81.53397041 + +Eigenvalues (real and imaginary) +============================================= + -82.068390185511 0.00000000 + -81.504633667493 0.00000000 + -81.785274971437 0.00000000 + -81.905298831697 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938219 -0.12210266 0.10117020 0.00000000 + 2 -0.03739850 0.18608309 0.67951371 -0.70710678 + 3 -0.03739850 0.18608309 0.67951371 0.70710678 + 4 -0.13537206 -0.95699379 0.25746227 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98742049 -0.11648457 0.08624073 0.00000000 +VR 2 -0.04623315 0.18982430 0.68120885 -0.70710678 +VR 3 -0.04623315 0.18982430 0.68120885 0.70710678 +VR 4 -0.14396444 -0.95622425 0.25391249 0.00000000 +Target root: 1 + +BWCC iter. # 12 -82.0683901855112 -76.0621540324028 -0.0000247044474 + Residues and T update / sec 0.6 0.6 + +Heff +============================================= + 0 1 -82.05791365 0.00437376 0.00437376 0.06913121 + 0 2 0.00644945 -81.83589522 0.06946375 -0.05275546 + 0 3 0.00644945 0.06946375 -81.83589522 -0.05275546 + 0 4 0.07310182 -0.05146900 -0.05146900 -81.53398222 + +Eigenvalues (real and imaginary) +============================================= + -82.068403143124 0.00000000 + -81.504642530873 0.00000000 + -81.785281661040 0.00000000 + -81.905358970047 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938239 0.12210413 -0.10118457 0.00000000 + 2 0.03740281 -0.18610779 -0.67951203 -0.70710678 + 3 0.03740281 -0.18610779 -0.67951203 0.70710678 + 4 0.13536822 0.95698399 -0.25746548 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741847 0.11647883 -0.08624976 -0.00000000 +VR 2 0.04624162 -0.18982771 -0.68120198 -0.70710678 +VR 3 0.04624162 -0.18982771 -0.68120198 0.70710678 +VR 4 0.14397286 0.95622360 -0.25394628 -0.00000000 +Target root: 1 + +BWCC iter. # 13 -82.0684031431240 -76.0621669900156 -0.0000129576128 + Residues and T update / sec 0.6 0.8 + +Heff +============================================= + 0 1 -82.05792025 0.00437462 0.00437462 0.06912970 + 0 2 0.00645087 -81.83591725 0.06948348 -0.05275563 + 0 3 0.00645087 0.06948348 -81.83591725 -0.05275563 + 0 4 0.07310351 -0.05147368 -0.05147368 -81.53398854 + +Eigenvalues (real and imaginary) +============================================= + -82.068409976123 0.00000000 + -81.504646910565 0.00000000 + -81.785285683955 0.00000000 + -81.905400726020 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938238 -0.12210434 0.10119262 0.00000000 + 2 -0.03740678 0.18612464 0.67951119 -0.70710678 + 3 -0.03740678 0.18612464 0.67951119 0.70710678 + 4 -0.13536609 -0.95697741 0.25746679 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741736 -0.11647512 0.08625746 0.00000000 +VR 2 -0.04624644 0.18982925 0.68119722 -0.70710678 +VR 3 -0.04624644 0.18982925 0.68119722 0.70710678 +VR 4 -0.14397743 -0.95622344 0.25396917 0.00000000 +Target root: 1 + +BWCC iter. # 14 -82.0684099761226 -76.0621738230142 -0.0000068329986 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792373 0.00437535 0.00437535 0.06912876 + 0 2 0.00645167 -81.83593253 0.06949740 -0.05275571 + 0 3 0.00645167 0.06949740 -81.83593253 -0.05275571 + 0 4 0.07310434 -0.05147704 -0.05147704 -81.53399198 + +Eigenvalues (real and imaginary) +============================================= + -82.068413589857 0.00000000 + -81.504649033481 0.00000000 + -81.785288210871 0.00000000 + -81.905429936838 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938227 0.12210408 -0.10119711 0.00000000 + 2 0.03741021 -0.18613627 -0.67951079 -0.70710678 + 3 0.03741021 -0.18613627 -0.67951079 0.70710678 + 4 0.13536498 0.95697292 -0.25746713 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741673 0.11647271 -0.08626380 0.00000000 +VR 2 0.04624917 -0.18982982 -0.68119390 -0.70710678 +VR 3 0.04624917 -0.18982982 -0.68119390 0.70710678 +VR 4 0.14397994 0.95622350 -0.25398485 0.00000000 +Target root: 1 + +BWCC iter. # 15 -82.0684135898567 -76.0621774367483 -0.0000036137342 + Residues and T update / sec 0.6 0.6 + +Heff +============================================= + 0 1 -82.05792556 0.00437595 0.00437595 0.06912818 + 0 2 0.00645212 -81.83594323 0.06950726 -0.05275574 + 0 3 0.00645212 0.06950726 -81.83594323 -0.05275574 + 0 4 0.07310474 -0.05147947 -0.05147947 -81.53399387 + +Eigenvalues (real and imaginary) +============================================= + -82.068415510548 0.00000000 + -81.504650024764 0.00000000 + -81.785289860564 0.00000000 + -81.905450487986 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938213 0.12210368 -0.10119962 0.00000000 + 2 0.03741305 -0.18614437 -0.67951062 -0.70710678 + 3 0.03741305 -0.18614437 -0.67951062 0.70710678 + 4 0.13536445 0.95696982 -0.25746702 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741638 0.11647113 -0.08626888 -0.00000000 +VR 2 0.04625072 -0.18982992 -0.68119156 -0.70710678 +VR 3 0.04625072 -0.18982992 -0.68119156 0.70710678 +VR 4 0.14398134 0.95622366 -0.25399568 -0.00000000 +Target root: 1 + +BWCC iter. # 16 -82.0684155105480 -76.0621793574395 -0.0000019206912 + Residues and T update / sec 0.6 0.7 + +Heff +============================================= + 0 1 -82.05792653 0.00437643 0.00437643 0.06912782 + 0 2 0.00645237 -81.83595076 0.06951425 -0.05275575 + 0 3 0.00645237 0.06951425 -81.83595076 -0.05275575 + 0 4 0.07310493 -0.05148122 -0.05148122 -81.53399492 + +Eigenvalues (real and imaginary) +============================================= + -82.068416537023 0.00000000 + -81.504650453742 0.00000000 + -81.785290971613 0.00000000 + -81.905465008404 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938199 -0.12210330 0.10120102 0.00000000 + 2 -0.03741532 0.18615005 0.67951057 -0.70710678 + 3 -0.03741532 0.18615005 0.67951057 0.70710678 + 4 -0.13536423 -0.95696766 0.25746674 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741618 -0.11647009 0.08627287 0.00000000 +VR 2 -0.04625161 0.18982981 0.68118990 -0.70710678 +VR 3 -0.04625161 0.18982981 0.68118990 0.70710678 +VR 4 -0.14398214 -0.95622382 0.25400322 0.00000000 +Target root: 1 + +BWCC iter. # 17 -82.0684165370228 -76.0621803839144 -0.0000010264748 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792704 0.00437681 0.00437681 0.06912761 + 0 2 0.00645251 -81.83595609 0.06951921 -0.05275575 + 0 3 0.00645251 0.06951921 -81.83595609 -0.05275575 + 0 4 0.07310501 -0.05148249 -0.05148249 -81.53399551 + +Eigenvalues (real and imaginary) +============================================= + -82.068417089614 0.00000000 + -81.504650609579 0.00000000 + -81.785291737750 0.00000000 + -81.905475301125 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938186 0.12210298 -0.10120181 0.00000000 + 2 0.03741710 -0.18615405 -0.67951057 -0.70710678 + 3 0.03741710 -0.18615405 -0.67951057 0.70710678 + 4 0.13536417 0.95696614 -0.25746643 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741607 0.11646941 -0.08627595 -0.00000000 +VR 2 0.04625212 -0.18982963 -0.68118872 -0.70710678 +VR 3 0.04625212 -0.18982963 -0.68118872 0.70710678 +VR 4 0.14398261 0.95622398 -0.25400850 -0.00000000 +Target root: 1 + +BWCC iter. # 18 -82.0684170896137 -76.0621809365053 -0.0000005525910 + Residues and T update / sec 0.6 0.6 + +Heff +============================================= + 0 1 -82.05792731 0.00437710 0.00437710 0.06912747 + 0 2 0.00645259 -81.83595988 0.06952273 -0.05275574 + 0 3 0.00645259 0.06952273 -81.83595988 -0.05275574 + 0 4 0.07310505 -0.05148340 -0.05148340 -81.53399585 + +Eigenvalues (real and imaginary) +============================================= + -82.068417389816 0.00000000 + -81.504650638381 0.00000000 + -81.785292275001 0.00000000 + -81.905482615195 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938175 -0.12210273 0.10120225 0.00000000 + 2 -0.03741846 0.18615688 0.67951059 -0.70710678 + 3 -0.03741846 0.18615688 0.67951059 0.70710678 + 4 -0.13536419 -0.95696508 0.25746613 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741600 -0.11646895 0.08627829 0.00000000 +VR 2 -0.04625241 0.18982945 0.68118788 -0.70710678 +VR 3 -0.04625241 0.18982945 0.68118788 0.70710678 +VR 4 -0.14398289 -0.95622411 0.25401220 0.00000000 +Target root: 1 + +BWCC iter. # 19 -82.0684173898160 -76.0621812367076 -0.0000003002023 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792745 0.00437733 0.00437733 0.06912739 + 0 2 0.00645263 -81.83596258 0.06952524 -0.05275574 + 0 3 0.00645263 0.06952524 -81.83596258 -0.05275574 + 0 4 0.07310506 -0.05148406 -0.05148406 -81.53399604 + +Eigenvalues (real and imaginary) +============================================= + -82.068417554795 0.00000000 + -81.504650613073 0.00000000 + -81.785292656070 0.00000000 + -81.905487822611 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938167 0.12210254 -0.10120250 0.00000000 + 2 0.03741950 -0.18615889 -0.67951062 -0.70710678 + 3 0.03741950 -0.18615889 -0.67951062 0.70710678 + 4 0.13536424 0.95696432 -0.25746589 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741596 0.11646864 -0.08628005 0.00000000 +VR 2 0.04625258 -0.18982929 -0.68118728 -0.70710678 +VR 3 0.04625258 -0.18982929 -0.68118728 0.70710678 +VR 4 0.14398306 0.95622421 -0.25401482 0.00000000 +Target root: 1 + +BWCC iter. # 20 -82.0684175547948 -76.0621814016864 -0.0000001649788 + Residues and T update / sec 0.6 0.7 + +Heff +============================================= + 0 1 -82.05792752 0.00437750 0.00437750 0.06912735 + 0 2 0.00645266 -81.83596450 0.06952703 -0.05275573 + 0 3 0.00645266 0.06952703 -81.83596450 -0.05275573 + 0 4 0.07310506 -0.05148453 -0.05148453 -81.53399615 + +Eigenvalues (real and imaginary) +============================================= + -82.068417646759 0.00000000 + -81.504650569121 0.00000000 + -81.785292928366 0.00000000 + -81.905491535723 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938160 0.12210240 -0.10120265 0.00000000 + 2 0.03742028 -0.18616031 -0.67951065 -0.70710678 + 3 0.03742028 -0.18616031 -0.67951065 0.70710678 + 4 0.13536430 0.95696378 -0.25746569 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741593 0.11646842 -0.08628136 -0.00000000 +VR 2 0.04625268 -0.18982915 -0.68118685 -0.70710678 +VR 3 0.04625268 -0.18982915 -0.68118685 0.70710678 +VR 4 0.14398317 0.95622429 -0.25401667 -0.00000000 +Target root: 1 + +BWCC iter. # 21 -82.0684176467588 -76.0621814936504 -0.0000000919640 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792756 0.00437762 0.00437762 0.06912732 + 0 2 0.00645267 -81.83596588 0.06952831 -0.05275573 + 0 3 0.00645267 0.06952831 -81.83596588 -0.05275573 + 0 4 0.07310506 -0.05148487 -0.05148487 -81.53399622 + +Eigenvalues (real and imaginary) +============================================= + -82.068417698910 0.00000000 + -81.504650522936 0.00000000 + -81.785293123829 0.00000000 + -81.905494186476 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938155 0.12210229 -0.10120273 0.00000000 + 2 0.03742086 -0.18616133 -0.67951067 -0.70710678 + 3 0.03742086 -0.18616133 -0.67951067 0.70710678 + 4 0.13536436 0.95696340 -0.25746553 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741592 0.11646828 -0.08628233 0.00000000 +VR 2 0.04625274 -0.18982904 -0.68118655 -0.70710678 +VR 3 0.04625274 -0.18982904 -0.68118655 0.70710678 +VR 4 0.14398324 0.95622435 -0.25401798 0.00000000 +Target root: 1 + +BWCC iter. # 22 -82.0684176989098 -76.0621815458014 -0.0000000521510 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792758 0.00437771 0.00437771 0.06912730 + 0 2 0.00645268 -81.83596686 0.06952922 -0.05275573 + 0 3 0.00645268 0.06952922 -81.83596686 -0.05275573 + 0 4 0.07310506 -0.05148512 -0.05148512 -81.53399626 + +Eigenvalues (real and imaginary) +============================================= + -82.068417729082 0.00000000 + -81.504650481383 0.00000000 + -81.785293264514 0.00000000 + -81.905496080616 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938151 0.12210222 -0.10120278 0.00000000 + 2 0.03742128 -0.18616205 -0.67951069 -0.70710678 + 3 0.03742128 -0.18616205 -0.67951069 0.70710678 + 4 0.13536441 0.95696313 -0.25746542 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741591 0.11646818 -0.08628305 0.00000000 +VR 2 0.04625278 -0.18982896 -0.68118633 -0.70710678 +VR 3 0.04625278 -0.18982896 -0.68118633 0.70710678 +VR 4 0.14398329 0.95622440 -0.25401891 0.00000000 +Target root: 1 + +BWCC iter. # 23 -82.0684177290821 -76.0621815759737 -0.0000000301723 + Residues and T update / sec 0.5 0.7 + +Heff +============================================= + 0 1 -82.05792759 0.00437778 0.00437778 0.06912729 + 0 2 0.00645268 -81.83596756 0.06952987 -0.05275573 + 0 3 0.00645268 0.06952987 -81.83596756 -0.05275573 + 0 4 0.07310506 -0.05148530 -0.05148530 -81.53399628 + +Eigenvalues (real and imaginary) +============================================= + -82.068417746936 0.00000000 + -81.504650446685 0.00000000 + -81.785293365916 0.00000000 + -81.905497435139 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938148 0.12210217 -0.10120281 0.00000000 + 2 0.03742160 -0.18616257 -0.67951070 -0.70710678 + 3 0.03742160 -0.18616257 -0.67951070 0.70710678 + 4 0.13536445 0.95696294 -0.25746533 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741590 0.11646811 -0.08628358 -0.00000000 +VR 2 0.04625280 -0.18982890 -0.68118617 -0.70710678 +VR 3 0.04625280 -0.18982890 -0.68118617 0.70710678 +VR 4 0.14398332 0.95622443 -0.25401958 -0.00000000 +Target root: 1 + +BWCC iter. # 24 -82.0684177469360 -76.0621815938275 -0.0000000178539 + Residues and T update / sec 0.9 1.1 + +Heff +============================================= + 0 1 -82.05792760 0.00437783 0.00437783 0.06912728 + 0 2 0.00645268 -81.83596806 0.06953034 -0.05275573 + 0 3 0.00645268 0.06953034 -81.83596806 -0.05275573 + 0 4 0.07310506 -0.05148542 -0.05148542 -81.53399629 + +Eigenvalues (real and imaginary) +============================================= + -82.068417757760 0.00000000 + -81.504650418927 0.00000000 + -81.785293439048 0.00000000 + -81.905498404376 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938146 0.12210213 -0.10120282 0.00000000 + 2 0.03742183 -0.18616294 -0.67951072 -0.70710678 + 3 0.03742183 -0.18616294 -0.67951072 0.70710678 + 4 0.13536448 0.95696280 -0.25746526 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741590 0.11646806 -0.08628396 0.00000000 +VR 2 0.04625282 -0.18982885 -0.68118606 -0.70710678 +VR 3 0.04625282 -0.18982885 -0.68118606 0.70710678 +VR 4 0.14398334 0.95622445 -0.25402005 0.00000000 +Target root: 1 + +BWCC iter. # 25 -82.0684177577598 -76.0621816046514 -0.0000000108238 + Residues and T update / sec 0.9 1.3 + +Heff +============================================= + 0 1 -82.05792760 0.00437787 0.00437787 0.06912728 + 0 2 0.00645268 -81.83596843 0.06953067 -0.05275573 + 0 3 0.00645268 0.06953067 -81.83596843 -0.05275573 + 0 4 0.07310506 -0.05148552 -0.05148552 -81.53399630 + +Eigenvalues (real and imaginary) +============================================= + -82.068417764487 0.00000000 + -81.504650397321 0.00000000 + -81.785293491799 0.00000000 + -81.905499098272 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938144 0.12210210 -0.10120283 0.00000000 + 2 0.03742200 -0.18616320 -0.67951072 -0.70710678 + 3 0.03742200 -0.18616320 -0.67951072 0.70710678 + 4 0.13536450 0.95696270 -0.25746522 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646803 -0.08628424 -0.00000000 +VR 2 0.04625283 -0.18982882 -0.68118598 -0.70710678 +VR 3 0.04625283 -0.18982882 -0.68118598 0.70710678 +VR 4 0.14398336 0.95622447 -0.25402039 -0.00000000 +Target root: 1 + +BWCC iter. # 26 -82.0684177644866 -76.0621816113782 -0.0000000067268 + Residues and T update / sec 0.9 1.0 + +Heff +============================================= + 0 1 -82.05792760 0.00437790 0.00437790 0.06912728 + 0 2 0.00645268 -81.83596868 0.06953091 -0.05275572 + 0 3 0.00645268 0.06953091 -81.83596868 -0.05275572 + 0 4 0.07310506 -0.05148558 -0.05148558 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417768770 0.00000000 + -81.504650380811 0.00000000 + -81.785293529843 0.00000000 + -81.905499595253 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938143 0.12210208 -0.10120284 0.00000000 + 2 0.03742212 -0.18616339 -0.67951073 -0.70710678 + 3 0.03742212 -0.18616339 -0.67951073 0.70710678 + 4 0.13536452 0.95696263 -0.25746518 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646800 -0.08628444 0.00000000 +VR 2 0.04625283 -0.18982879 -0.68118592 -0.70710678 +VR 3 0.04625283 -0.18982879 -0.68118592 0.70710678 +VR 4 0.14398337 0.95622448 -0.25402063 0.00000000 +Target root: 1 + +BWCC iter. # 27 -82.0684177687699 -76.0621816156615 -0.0000000042833 + Residues and T update / sec 0.8 0.9 + +Heff +============================================= + 0 1 -82.05792760 0.00437792 0.00437792 0.06912728 + 0 2 0.00645268 -81.83596887 0.06953108 -0.05275572 + 0 3 0.00645268 0.06953108 -81.83596887 -0.05275572 + 0 4 0.07310506 -0.05148563 -0.05148563 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417771560 0.00000000 + -81.504650368362 0.00000000 + -81.785293557271 0.00000000 + -81.905499951324 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938142 0.12210207 -0.10120285 0.00000000 + 2 0.03742221 -0.18616352 -0.67951073 -0.70710678 + 3 0.03742221 -0.18616352 -0.67951073 0.70710678 + 4 0.13536454 0.95696258 -0.25746515 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646799 -0.08628459 -0.00000000 +VR 2 0.04625284 -0.18982877 -0.68118588 -0.70710678 +VR 3 0.04625284 -0.18982877 -0.68118588 0.70710678 +VR 4 0.14398338 0.95622449 -0.25402080 -0.00000000 +Target root: 1 + +BWCC iter. # 28 -82.0684177715596 -76.0621816184511 -0.0000000027896 + Residues and T update / sec 0.7 1.1 + +Heff +============================================= + 0 1 -82.05792760 0.00437793 0.00437793 0.06912727 + 0 2 0.00645268 -81.83596900 0.06953120 -0.05275572 + 0 3 0.00645268 0.06953120 -81.83596900 -0.05275572 + 0 4 0.07310506 -0.05148566 -0.05148566 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417773413 0.00000000 + -81.504650359066 0.00000000 + -81.785293577039 0.00000000 + -81.905500206511 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938142 0.12210206 -0.10120285 0.00000000 + 2 0.03742227 -0.18616362 -0.67951074 -0.70710678 + 3 0.03742227 -0.18616362 -0.67951074 0.70710678 + 4 0.13536455 0.95696254 -0.25746514 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646797 -0.08628470 0.00000000 +VR 2 0.04625284 -0.18982876 -0.68118585 -0.70710678 +VR 3 0.04625284 -0.18982876 -0.68118585 0.70710678 +VR 4 0.14398338 0.95622450 -0.25402092 0.00000000 +Target root: 1 + +BWCC iter. # 29 -82.0684177734131 -76.0621816203047 -0.0000000018536 + Residues and T update / sec 0.6 0.8 + +Heff +============================================= + 0 1 -82.05792760 0.00437794 0.00437794 0.06912727 + 0 2 0.00645268 -81.83596910 0.06953129 -0.05275572 + 0 3 0.00645268 0.06953129 -81.83596910 -0.05275572 + 0 4 0.07310506 -0.05148569 -0.05148569 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417774666 0.00000000 + -81.504650352175 0.00000000 + -81.785293591281 0.00000000 + -81.905500389441 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938141 0.12210205 -0.10120285 0.00000000 + 2 0.03742232 -0.18616369 -0.67951074 -0.70710678 + 3 0.03742232 -0.18616369 -0.67951074 0.70710678 + 4 0.13536456 0.95696251 -0.25746512 0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646797 -0.08628477 0.00000000 +VR 2 0.04625284 -0.18982875 -0.68118583 -0.70710678 +VR 3 0.04625284 -0.18982875 -0.68118583 0.70710678 +VR 4 0.14398339 0.95622451 -0.25402101 0.00000000 +Target root: 1 + +BWCC iter. # 30 -82.0684177746663 -76.0621816215579 -0.0000000012532 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792760 0.00437795 0.00437795 0.06912727 + 0 2 0.00645268 -81.83596917 0.06953135 -0.05275572 + 0 3 0.00645268 0.06953135 -81.83596917 -0.05275572 + 0 4 0.07310506 -0.05148571 -0.05148571 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417775526 0.00000000 + -81.504650347096 0.00000000 + -81.785293601536 0.00000000 + -81.905500520600 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938141 -0.12210204 0.10120285 0.00000000 + 2 -0.03742236 0.18616374 0.67951074 -0.70710678 + 3 -0.03742236 0.18616374 0.67951074 0.70710678 + 4 -0.13536456 -0.95696249 0.25746511 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741589 -0.11646796 0.08628483 0.00000000 +VR 2 -0.04625284 0.18982874 0.68118581 -0.70710678 +VR 3 -0.04625284 0.18982874 0.68118581 0.70710678 +VR 4 -0.14398339 -0.95622451 0.25402107 0.00000000 +Target root: 1 + +BWCC iter. # 31 -82.0684177755255 -76.0621816224171 -0.0000000008592 + Residues and T update / sec 0.6 0.7 + +Heff +============================================= + 0 1 -82.05792760 0.00437795 0.00437795 0.06912727 + 0 2 0.00645268 -81.83596921 0.06953140 -0.05275572 + 0 3 0.00645268 0.06953140 -81.83596921 -0.05275572 + 0 4 0.07310505 -0.05148572 -0.05148572 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417776121 0.00000000 + -81.504650343370 0.00000000 + -81.785293608918 0.00000000 + -81.905500614656 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938141 -0.12210204 0.10120285 -0.00000000 + 2 -0.03742238 0.18616377 0.67951074 -0.70710678 + 3 -0.03742238 0.18616377 0.67951074 0.70710678 + 4 -0.13536456 -0.95696248 0.25746511 -0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741589 -0.11646795 0.08628487 -0.00000000 +VR 2 -0.04625284 0.18982874 0.68118580 -0.70710678 +VR 3 -0.04625284 0.18982874 0.68118580 0.70710678 +VR 4 -0.14398339 -0.95622451 0.25402112 -0.00000000 +Target root: 1 + +BWCC iter. # 32 -82.0684177761213 -76.0621816230129 -0.0000000005958 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 + 0 2 0.00645268 -81.83596925 0.06953143 -0.05275572 + 0 3 0.00645268 0.06953143 -81.83596925 -0.05275572 + 0 4 0.07310505 -0.05148573 -0.05148573 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417776538 0.00000000 + -81.504650340645 0.00000000 + -81.785293614231 0.00000000 + -81.905500682115 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938140 -0.12210204 0.10120285 0.00000000 + 2 -0.03742240 0.18616380 0.67951074 -0.70710678 + 3 -0.03742240 0.18616380 0.67951074 0.70710678 + 4 -0.13536457 -0.95696247 0.25746510 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741589 -0.11646795 0.08628490 0.00000000 +VR 2 -0.04625284 0.18982873 0.68118579 -0.70710678 +VR 3 -0.04625284 0.18982873 0.68118579 0.70710678 +VR 4 -0.14398339 -0.95622451 0.25402115 0.00000000 +Target root: 1 + +BWCC iter. # 33 -82.0684177765384 -76.0621816234299 -0.0000000004170 + Residues and T update / sec 0.5 0.5 + +Heff +============================================= + 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 + 0 2 0.00645268 -81.83596928 0.06953146 -0.05275572 + 0 3 0.00645268 0.06953146 -81.83596928 -0.05275572 + 0 4 0.07310505 -0.05148573 -0.05148573 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417776832 0.00000000 + -81.504650338659 0.00000000 + -81.785293618052 0.00000000 + -81.905500730503 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938140 0.12210204 -0.10120285 0.00000000 + 2 0.03742241 -0.18616382 -0.67951075 -0.70710678 + 3 0.03742241 -0.18616382 -0.67951075 0.70710678 + 4 0.13536457 0.95696246 -0.25746510 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646795 -0.08628492 -0.00000000 +VR 2 0.04625284 -0.18982873 -0.68118579 -0.70710678 +VR 3 0.04625284 -0.18982873 -0.68118579 0.70710678 +VR 4 0.14398339 0.95622451 -0.25402118 -0.00000000 +Target root: 1 + +BWCC iter. # 34 -82.0684177768319 -76.0621816237235 -0.0000000002936 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 + 0 2 0.00645268 -81.83596929 0.06953147 -0.05275572 + 0 3 0.00645268 0.06953147 -81.83596929 -0.05275572 + 0 4 0.07310505 -0.05148574 -0.05148574 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417777040 0.00000000 + -81.504650337215 0.00000000 + -81.785293620801 0.00000000 + -81.905500765216 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938140 -0.12210204 0.10120285 -0.00000000 + 2 -0.03742242 0.18616383 0.67951075 -0.70710678 + 3 -0.03742242 0.18616383 0.67951075 0.70710678 + 4 -0.13536457 -0.95696246 0.25746509 -0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741589 -0.11646795 0.08628494 -0.00000000 +VR 2 -0.04625284 0.18982873 0.68118578 -0.70710678 +VR 3 -0.04625284 0.18982873 0.68118578 0.70710678 +VR 4 -0.14398339 -0.95622452 0.25402119 -0.00000000 +Target root: 1 + +BWCC iter. # 35 -82.0684177770399 -76.0621816239315 -0.0000000002080 + Residues and T update / sec 0.6 0.9 + +Heff +============================================= + 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 + 0 2 0.00645268 -81.83596931 0.06953148 -0.05275572 + 0 3 0.00645268 0.06953148 -81.83596931 -0.05275572 + 0 4 0.07310505 -0.05148574 -0.05148574 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417777188 0.00000000 + -81.504650336167 0.00000000 + -81.785293622777 0.00000000 + -81.905500790120 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938140 -0.12210203 0.10120286 -0.00000000 + 2 -0.03742243 0.18616384 0.67951075 -0.70710678 + 3 -0.03742243 0.18616384 0.67951075 0.70710678 + 4 -0.13536457 -0.95696246 0.25746509 -0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741589 -0.11646795 0.08628495 -0.00000000 +VR 2 -0.04625284 0.18982873 0.68118578 -0.70710678 +VR 3 -0.04625284 0.18982873 0.68118578 0.70710678 +VR 4 -0.14398339 -0.95622452 0.25402120 -0.00000000 +Target root: 1 + +BWCC iter. # 36 -82.0684177771878 -76.0621816240793 -0.0000000001479 + Residues and T update / sec 0.9 1.2 + +Heff +============================================= + 0 1 -82.05792760 0.00437797 0.00437797 0.06912727 + 0 2 0.00645268 -81.83596932 0.06953149 -0.05275572 + 0 3 0.00645268 0.06953149 -81.83596932 -0.05275572 + 0 4 0.07310505 -0.05148574 -0.05148574 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417777293 0.00000000 + -81.504650335407 0.00000000 + -81.785293624198 0.00000000 + -81.905500807989 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98938140 0.12210203 -0.10120286 0.00000000 + 2 0.03742243 -0.18616385 -0.67951075 -0.70710678 + 3 0.03742243 -0.18616385 -0.67951075 0.70710678 + 4 0.13536457 0.95696245 -0.25746509 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98741589 0.11646795 -0.08628495 -0.00000000 +VR 2 0.04625284 -0.18982873 -0.68118578 -0.70710678 +VR 3 0.04625284 -0.18982873 -0.68118578 0.70710678 +VR 4 0.14398339 0.95622452 -0.25402121 -0.00000000 +Target root: 1 + +BWCC iter. # 37 -82.0684177772930 -76.0621816241846 -0.0000000001053 + Residues and T update / sec 0.8 1.0 + +Heff +============================================= + 0 1 -82.05792760 0.00437797 0.00437797 0.06912727 + 0 2 0.00645268 -81.83596932 0.06953150 -0.05275572 + 0 3 0.00645268 0.06953150 -81.83596932 -0.05275572 + 0 4 0.07310505 -0.05148575 -0.05148575 -81.53399631 + +Eigenvalues (real and imaginary) +============================================= + -82.068417777368 0.00000000 + -81.504650334857 0.00000000 + -81.785293625219 0.00000000 + -81.905500820810 0.00000000 + +Left eigenvectors +============================================= + 1 0.98938140 -0.12210203 0.10120286 0.00000000 + 2 -0.03742243 0.18616385 0.67951075 -0.70710678 + 3 -0.03742243 0.18616385 0.67951075 0.70710678 + 4 -0.13536457 -0.95696245 0.25746509 0.00000000 + +Right eigenvectors +============================================= +VR 1 0.98741589 -0.11646795 0.08628496 0.00000000 +VR 2 -0.04625284 0.18982873 0.68118578 -0.70710678 +VR 3 -0.04625284 0.18982873 0.68118578 0.70710678 +VR 4 -0.14398339 -0.95622452 0.25402122 0.00000000 +Target root: 1 + +BWCC iter. # 38 -82.0684177773684 -76.0621816242600 -0.0000000000754 + +The MR-BWCCSD iteration has converged. + +No a posteriori correction to Energy: Iter 38 -82.0684177773684 -76.0621816242600 -0.0000000000754 + Residues and T update / sec 0.5 0.6 + +Heff +============================================= + 0 1 -82.05895824 0.00667191 0.00667191 0.06210281 + 0 2 0.00655385 -81.86258084 0.06712172 -0.04006505 + 0 3 0.00655385 0.06712172 -81.86258084 -0.04006505 + 0 4 0.07303671 -0.04567785 -0.04567785 -81.62995000 + +Eigenvalues (real and imaginary) +============================================= + -82.070549693150 0.00000000 + -81.601945167579 0.00000000 + -81.811872502682 0.00000000 + -81.929702562885 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98662508 0.14411521 -0.11286713 0.00000000 + 2 0.04848462 -0.21708579 -0.67808117 -0.70710678 + 3 0.04848462 -0.21708579 -0.67808117 0.70710678 + 4 0.14788315 0.94073287 -0.26014011 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98253045 0.12397875 -0.10993676 -0.00000000 +VR 2 0.04859666 -0.19329390 -0.67156700 -0.70710678 +VR 3 0.04859666 -0.19329390 -0.67156700 0.70710678 +VR 4 0.17294694 0.95388899 -0.29310313 -0.00000000 +Target root: 1 + +BWCC iter. # 39 -82.0705496931504 -76.0643135400420 -0.0021319157820 + +Final1 MR-BWCCSD energy before (T) correction: -76.064313540042 + +Heff +============================================= + 0 1 -82.06632087 0.00667191 0.00667191 0.06210281 + 0 2 0.00655385 -81.87127743 0.06712172 -0.04006505 + 0 3 0.00655385 0.06712172 -81.87127743 -0.04006505 + 0 4 0.07303671 -0.04567785 -0.04567785 -81.63822079 + +Eigenvalues (real and imaginary) +============================================= + -82.077941940457 0.00000000 + -81.610235379034 0.00000000 + -81.820520061943 0.00000000 + -81.938399149858 0.00000000 + +Left eigenvectors +============================================= + 1 -0.98654650 0.14444446 -0.11327258 0.00000000 + 2 0.04876981 -0.21665448 -0.67816939 -0.70710678 + 3 0.04876981 -0.21665448 -0.67816939 0.70710678 + 4 0.14821949 0.94088122 -0.25950313 -0.00000000 + +Right eigenvectors +============================================= +VR 1 -0.98243353 0.12425880 -0.11033951 -0.00000000 +VR 2 0.04888276 -0.19290443 -0.67168795 -0.70710678 +VR 3 0.04888276 -0.19290443 -0.67168795 0.70710678 +VR 4 0.17333583 0.95401023 -0.29239661 -0.00000000 +Target root: 1 + +Final2 MR-BWCCSD energy after (T) correction: -76.071705787349 +Iter cpu (t) 154.38800 159.53481 +Iter cpu (t)n 154.38800 159.53481 -Processor list +===================================================================================================== -g0 + BW-MRCCSD(T) with a posteriori correction (Hartrees) = -76.071705787349032 -0: argument 1 = /home/kowalski/nwchem_mic/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw -0: -0: -0: -0: ============================== echo of input deck ============================== -0: echo -0: -0: start tce_mrcc_bwcc_subgroups -0: -0: memory stack 1000 mb heap 100 mb global 500 mb verify -0: -0: geometry units au -0: H 0.00000000 -2.27289450 -1.58834700 -0: O 0.00000000 0.00000000 -.01350000 -0: H 0.00000000 2.27289450 -1.58834700 -0: end -0: -0: basis spherical -0: O library cc-pvdz -0: H library cc-pvdz -0: end -0: -0: charge 0 -0: -0: scf -0: rohf -0: singlet -0: thresh 1e-12 -0: tol2e 1e-12 -0: end -0: -0: tce -0: bwccsd -0: targetsym a1 -0: io ga -0: diis 0 -0: thresh 1e-10 -0: tilesize 18 -0: end -0: -0: mrccdata -0: subgroupsize 2 -0: improvetiling -0: se4t -0: root 1 -0: cas 2 2 -0: end -0: -0: task tce energy -0: -0: ================================================================================ -0: -0: -0: -0: -0: -0: -0: Northwest Computational Chemistry Package (NWChem) 6.5 -0: ------------------------------------------------------ -0: -0: -0: Environmental Molecular Sciences Laboratory -0: Pacific Northwest National Laboratory -0: Richland, WA 99352 -0: -0: Copyright (c) 1994-2013 -0: Pacific Northwest National Laboratory -0: Battelle Memorial Institute -0: -0: NWChem is an open-source computational chemistry package -0: distributed under the terms of the -0: Educational Community License (ECL) 2.0 -0: A copy of the license is included with this distribution -0: in the LICENSE.TXT file -0: -0: ACKNOWLEDGMENT -0: -------------- -0: -0: This software and its documentation were developed at the -0: EMSL at Pacific Northwest National Laboratory, a multiprogram -0: national laboratory, operated for the U.S. Department of Energy -0: by Battelle under Contract Number DE-AC05-76RL01830. Support -0: for this work was provided by the Department of Energy Office -0: of Biological and Environmental Research, Office of Basic -0: Energy Sciences, and the Office of Advanced Scientific Computing. -0: -0: -0: Job information -0: --------------- -0: -0: hostname = g0 -0: program = /home/kowalski/nwchem_mic/bin/LINUX64/nwchem -0: date = Mon Jan 19 11:39:03 2015 -0: -0: compiled = Mon_Jan_19_11:29:34_2015 -0: source = /home/kowalski/nwchem_mic -0: nwchem branch = Development -0: nwchem revision = 26686 -0: ga revision = 10514 -0: input = /home/kowalski/nwchem_mic/QA/tests/tce_mrcc_bwcc_subgroups/tce_mrcc_bwcc_subgroups.nw -0: prefix = tce_mrcc_bwcc_subgroups. -0: data base = ./tce_mrcc_bwcc_subgroups.db -0: status = startup -0: nproc = 4 -0: time left = 1796s -0: -0: -0: -0: Memory information -0: ------------------ -0: -0: heap = 13107198 doubles = 100.0 Mbytes -0: stack = 131071995 doubles = 1000.0 Mbytes -0: global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) -0: total = 209715193 doubles = 1600.0 Mbytes -0: verify = yes -0: hardfail = no -0: -0: -0: Directory information -0: --------------------- -0: -0: 0 permanent = . -0: 0 scratch = . -0: -0: -0: -0: -0: NWChem Input Module -0: ------------------- -0: -0: -0: C2V symmetry detected -0: -0: ------ -0: auto-z -0: ------ -0: 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 -0: 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 -0: -0: -0: Geometry "geometry" -> "" -0: ------------------------- -0: -0: Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) -0: -0: No. Tag Charge X Y Z -0: ---- ---------------- ---------- -------------- -------------- -------------- -0: 1 H 1.0000 2.27289450 0.00000000 -1.25987760 -0: 2 O 8.0000 0.00000000 0.00000000 0.31496940 -0: 3 H 1.0000 -2.27289450 0.00000000 -1.25987760 -0: -0: Atomic Mass -0: ----------- -0: -0: H 1.007825 -0: O 15.994910 -0: -0: -0: Effective nuclear repulsion energy (a.u.) 6.0062361531 -0: -0: Nuclear Dipole moment (a.u.) -0: ---------------------------- -0: X Y Z -0: ---------------- ---------------- ---------------- -0: 0.0000000000 0.0000000000 0.0000000000 -0: -0: Symmetry information -0: -------------------- -0: -0: Group name C2v -0: Group number 16 -0: Group order 4 -0: No. of unique centers 2 -0: -0: Symmetry unique atoms -0: -0: 1 2 -0: -0: -0: -0: Z-matrix (autoz) -0: -------- -0: -0: Units are Angstrom for bonds and degrees for angles -0: -0: Type Name I J K L M Value -0: ----------- -------- ----- ----- ----- ----- ----- ---------- -0: 1 Stretch 1 2 1.46327 -0: 2 Stretch 2 3 1.46327 -0: 3 Bend 1 2 3 110.56524 -0: -0: -0: XYZ format geometry -0: ------------------- -0: 3 -0: geometry -0: H 1.20276406 0.00000000 -0.66669856 -0: O 0.00000000 0.00000000 0.16667464 -0: H -1.20276406 0.00000000 -0.66669856 -0: -0: library name resolved from: environment -0: library file name is: < -0: /home/scicons/cascade/apps/nwchem-6.5//src/basis/libraries/> -0: -0: Basis "ao basis" -> "" (spherical) -0: ----- -0: O (Oxygen) -0: ---------- -0: Exponent Coefficients -0: -------------- --------------------------------------------------------- -0: 1 S 1.17200000E+04 0.000710 -0: 1 S 1.75900000E+03 0.005470 -0: 1 S 4.00800000E+02 0.027837 -0: 1 S 1.13700000E+02 0.104800 -0: 1 S 3.70300000E+01 0.283062 -0: 1 S 1.32700000E+01 0.448719 -0: 1 S 5.02500000E+00 0.270952 -0: 1 S 1.01300000E+00 0.015458 -0: -0: 2 S 1.17200000E+04 -0.000160 -0: 2 S 1.75900000E+03 -0.001263 -0: 2 S 4.00800000E+02 -0.006267 -0: 2 S 1.13700000E+02 -0.025716 -0: 2 S 3.70300000E+01 -0.070924 -0: 2 S 1.32700000E+01 -0.165411 -0: 2 S 5.02500000E+00 -0.116955 -0: 2 S 1.01300000E+00 0.557368 -0: -0: 3 S 3.02300000E-01 1.000000 -0: -0: 4 P 1.77000000E+01 0.043018 -0: 4 P 3.85400000E+00 0.228913 -0: 4 P 1.04600000E+00 0.508728 -0: -0: 5 P 2.75300000E-01 1.000000 -0: -0: 6 D 1.18500000E+00 1.000000 -0: -0: H (Hydrogen) -0: ------------ -0: Exponent Coefficients -0: -------------- --------------------------------------------------------- -0: 1 S 1.30100000E+01 0.019685 -0: 1 S 1.96200000E+00 0.137977 -0: 1 S 4.44600000E-01 0.478148 -0: -0: 2 S 1.22000000E-01 1.000000 -0: -0: 3 P 7.27000000E-01 1.000000 -0: -0: -0: -0: Summary of "ao basis" -> "" (spherical) -0: ------------------------------------------------------------------------------ -0: Tag Description Shells Functions and Types -0: ---------------- ------------------------------ ------ --------------------- -0: O cc-pvdz 6 14 3s2p1d -0: H cc-pvdz 3 5 2s1p -0: -0: -0: Entering MRCC input module -0: -0: roottooverlap 0 -0: usesamefock_it F -0: ignorecomplex F -0: savet F -0: se4t T -0: no_aposteriori F -0: Using fermivacuum by default -0: Using rootfromoverlap F -0: standard version of CCSD is used -0: All integrlas stored in memory -0: BYTES BYTES 8 -0: NWChem SCF Module -0: ----------------- -0: -0: -0: -0: ao basis = "ao basis" -0: functions = 24 -0: atoms = 3 -0: closed shells = 5 -0: open shells = 0 -0: charge = 0.00 -0: wavefunction = RHF -0: input vectors = atomic -0: output vectors = ./tce_mrcc_bwcc_subgroups.movecs -0: use symmetry = T -0: symmetry adapt = T -0: -0: -0: Summary of "ao basis" -> "ao basis" (spherical) -0: ------------------------------------------------------------------------------ -0: Tag Description Shells Functions and Types -0: ---------------- ------------------------------ ------ --------------------- -0: O cc-pvdz 6 14 3s2p1d -0: H cc-pvdz 3 5 2s1p -0: -0: -0: Symmetry analysis of basis -0: -------------------------- -0: -0: a1 11 -0: a2 2 -0: b1 7 -0: b2 4 -0: -0: -0: Forming initial guess at 1.0s -0: -0: -0: Superposition of Atomic Density Guess -0: ------------------------------------- -0: -0: Sum of atomic energies: -75.76222910 -0: -0: Non-variational initial energy -0: ------------------------------ -0: -0: Total energy = -75.222540 -0: 1-e energy = -116.161369 -0: 2-e energy = 34.932593 -0: HOMO = -0.385681 -0: LUMO = -0.069462 -0: -0: -0: Symmetry analysis of molecular orbitals - initial -0: ------------------------------------------------- -0: -0: Numbering of irreducible representations: -0: -0: 1 a1 2 a2 3 b1 4 b2 -0: -0: Orbital symmetries: -0: -0: 1 a1 2 a1 3 b1 4 a1 5 b2 -0: 6 a1 7 b1 8 a1 9 b1 10 b2 -0: 11 a1 12 b1 13 a1 14 a2 15 a1 -0: -0: -0: Starting SCF solution at 1.1s -0: -0: -0: -0: ---------------------------------------------- -0: Quadratically convergent ROHF -0: -0: Convergence threshold : 1.000E-12 -0: Maximum no. of iterations : 30 -0: Final Fock-matrix accuracy: 1.000E-12 -0: ---------------------------------------------- -0: -0: -0: #quartets = 1.953D+03 #integrals = 1.482D+04 #direct = 0.0% #cached =100.0% -0: -0: -0: Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 -0: Record size in doubles = 65536 No. of integs per rec = 43688 -0: Max. records in memory = 2 Max. records in file = 114113 -0: No. of bits per label = 8 No. of bits per value = 64 -0: -0: -0: File balance: exchanges= 0 moved= 0 time= 0.0 -0: -0: -0: iter energy gnorm gmax time -0: ----- ------------------- --------- --------- -------- -0: 1 -75.7145460857 1.07D+00 5.30D-01 0.1 -0: 2 -75.7822530254 3.23D-01 1.81D-01 0.1 -0: 3 -75.7967312239 3.07D-01 1.83D-01 0.1 -0: 4 -75.8019437894 9.19D-02 4.36D-02 0.1 -0: 5 -75.8023797839 5.95D-03 3.01D-03 0.1 -0: 6 -75.8023866359 2.44D-05 1.05D-05 0.1 -0: 7 -75.8023866359 7.22D-11 2.94D-11 0.1 -0: 8 -75.8023866359 3.84D-14 2.02D-14 0.1 -0: -0: -0: Final RHF results -0: ------------------ -0: -0: Total SCF energy = -75.802386635940 -0: One-electron energy = -116.993363154896 -0: Two-electron energy = 35.184740365847 -0: Nuclear repulsion energy = 6.006236153108 -0: -0: Time for solution = 0.1s -0: -0: -0: -0: Symmetry analysis of molecular orbitals - final -0: ----------------------------------------------- -0: -0: Numbering of irreducible representations: -0: -0: 1 a1 2 a2 3 b1 4 b2 -0: -0: Orbital symmetries: -0: -0: 1 a1 2 a1 3 b1 4 b2 5 a1 -0: 6 a1 7 b1 8 a1 9 b1 10 b2 -0: 11 a1 12 b1 13 a2 14 a1 15 a1 -0: -0: Final eigenvalues -0: ----------------- -0: -0: 1 -0: 1 -20.6240 -0: 2 -1.2092 -0: 3 -0.5151 -0: 4 -0.4891 -0: 5 -0.4746 -0: 6 0.0615 -0: 7 0.1307 -0: 8 0.6104 -0: 9 0.6385 -0: 10 1.1422 -0: 11 1.1920 -0: 12 1.3139 -0: 13 1.4467 -0: 14 1.4979 -0: 15 1.5698 -0: -0: ROHF Final Molecular Orbital Analysis -0: ------------------------------------- -0: -0: Vector 2 Occ=2.000000D+00 E=-1.209222D+00 Symmetry=a1 -0: MO Center= 1.4D-16, 1.9D-19, 1.1D-01, r^2= 5.1D-01 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 8 0.551385 2 O s 7 0.479555 2 O s -0: -0: Vector 3 Occ=2.000000D+00 E=-5.150884D-01 Symmetry=b1 -0: MO Center= -7.3D-17, -2.3D-33, -1.7D-01, r^2= 1.4D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 9 0.443189 2 O px 12 0.322163 2 O px -0: 1 0.251198 1 H s 20 -0.251198 3 H s -0: 2 0.183505 1 H s 21 -0.183505 3 H s -0: -0: Vector 4 Occ=2.000000D+00 E=-4.890532D-01 Symmetry=b2 -0: MO Center= 2.1D-17, 9.5D-18, 1.6D-01, r^2= 5.8D-01 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 10 0.655421 2 O py 13 0.491569 2 O py -0: -0: Vector 5 Occ=2.000000D+00 E=-4.745911D-01 Symmetry=a1 -0: MO Center= 7.0D-16, -1.3D-17, -5.5D-02, r^2= 1.2D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 11 0.500308 2 O pz 14 0.397478 2 O pz -0: 1 -0.202327 1 H s 20 -0.202327 3 H s -0: 8 0.181505 2 O s 2 -0.152393 1 H s -0: 21 -0.152393 3 H s -0: -0: Vector 6 Occ=0.000000D+00 E= 6.145975D-02 Symmetry=a1 -0: MO Center= 3.9D-15, 6.8D-17, -4.9D-01, r^2= 2.7D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 2 0.549888 1 H s 21 0.549888 3 H s -0: 8 -0.463072 2 O s 14 0.409259 2 O pz -0: 11 0.347122 2 O pz 1 0.201990 1 H s -0: 20 0.201990 3 H s -0: -0: Vector 7 Occ=0.000000D+00 E= 1.306550D-01 Symmetry=b1 -0: MO Center= -4.7D-15, 1.3D-16, -5.0D-01, r^2= 2.9D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 2 0.691459 1 H s 21 -0.691459 3 H s -0: 12 -0.566310 2 O px 9 -0.413063 2 O px -0: 1 0.182776 1 H s 20 -0.182776 3 H s -0: -0: Vector 8 Occ=0.000000D+00 E= 6.103577D-01 Symmetry=a1 -0: MO Center= -1.6D-14, -3.3D-17, -7.5D-01, r^2= 3.1D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 1 0.897120 1 H s 20 0.897120 3 H s -0: 2 -0.826011 1 H s 21 -0.826011 3 H s -0: 8 0.422287 2 O s 11 0.197076 2 O pz -0: -0: Vector 9 Occ=0.000000D+00 E= 6.385240D-01 Symmetry=b1 -0: MO Center= 1.2D-14, 5.3D-33, -6.6D-01, r^2= 3.6D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 2 1.023395 1 H s 21 -1.023395 3 H s -0: 1 -0.918043 1 H s 20 0.918043 3 H s -0: 9 0.220638 2 O px -0: -0: Vector 10 Occ=0.000000D+00 E= 1.142243D+00 Symmetry=b2 -0: MO Center= -1.4D-17, -5.1D-17, -9.0D-03, r^2= 1.3D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 13 -0.883218 2 O py 10 0.867638 2 O py -0: 4 -0.242795 1 H py 23 -0.242795 3 H py -0: -0: Vector 11 Occ=0.000000D+00 E= 1.191960D+00 Symmetry=a1 -0: MO Center= -5.6D-17, -2.1D-18, 1.1D-01, r^2= 1.4D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 14 -0.888191 2 O pz 11 0.808307 2 O pz -0: 5 -0.312836 1 H pz 24 -0.312836 3 H pz -0: 7 0.288792 2 O s 8 -0.172507 2 O s -0: -0: Vector 12 Occ=0.000000D+00 E= 1.313850D+00 Symmetry=b1 -0: MO Center= 4.0D-14, 5.9D-17, -5.9D-02, r^2= 1.6D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 12 1.031264 2 O px 9 -0.802203 2 O px -0: 3 0.294908 1 H px 22 0.294908 3 H px -0: 5 0.261413 1 H pz 24 -0.261413 3 H pz -0: 2 -0.222048 1 H s 21 0.222048 3 H s -0: 1 -0.153463 1 H s 20 0.153463 3 H s -0: -0: Vector 13 Occ=0.000000D+00 E= 1.446731D+00 Symmetry=a2 -0: MO Center= -2.7D-15, -2.3D-16, -6.5D-01, r^2= 1.9D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 4 0.697136 1 H py 23 -0.697136 3 H py -0: -0: Vector 14 Occ=0.000000D+00 E= 1.497928D+00 Symmetry=a1 -0: MO Center= 7.0D-16, 3.4D-20, -2.8D-01, r^2= 1.6D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 7 1.132572 2 O s 8 -1.016480 2 O s -0: 3 0.439295 1 H px 6 0.439711 2 O s -0: 22 -0.439295 3 H px 11 -0.157928 2 O pz -0: -0: Vector 15 Occ=0.000000D+00 E= 1.569817D+00 Symmetry=a1 -0: MO Center= 3.3D-14, -1.9D-17, -3.3D-01, r^2= 2.0D+00 -0: Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function -0: ----- ------------ --------------- ----- ------------ --------------- -0: 5 0.602531 1 H pz 14 -0.603655 2 O pz -0: 24 0.602531 3 H pz 11 0.504503 2 O pz -0: 8 -0.239641 2 O s 1 -0.180489 1 H s -0: 20 -0.180489 3 H s -0: -0: -0: center of mass -0: -------------- -0: x = 0.00000000 y = 0.00000000 z = 0.13872056 -0: -0: moments of inertia (a.u.) -0: ------------------ -0: 4.439626572061 0.000000000000 0.000000000000 -0: 0.000000000000 14.852574061559 0.000000000000 -0: 0.000000000000 0.000000000000 10.412947489498 -0: -0: Mulliken analysis of the total density -0: -------------------------------------- -0: -0: Atom Charge Shell Charges -0: ----------- ------ ------------------------------------------------------- -0: 1 H 1 0.75 0.45 0.29 0.02 -0: 2 O 8 8.49 2.00 0.89 1.05 2.53 2.02 0.00 -0: 3 H 1 0.75 0.45 0.29 0.02 -0: -0: Multipole analysis of the density wrt the origin -0: ------------------------------------------------ -0: -0: L x y z total open nuclear -0: - - - - ----- ---- ------- -0: 0 0 0 0 -0.000000 0.000000 10.000000 -0: -0: 1 1 0 0 -0.000000 0.000000 0.000000 -0: 1 0 1 0 0.000000 0.000000 0.000000 -0: 1 0 0 1 -0.822042 0.000000 0.000000 -0: -0: 2 2 0 0 -1.957574 0.000000 10.332099 -0: 2 1 1 0 0.000000 0.000000 0.000000 -0: 2 1 0 1 0.000000 0.000000 0.000000 -0: 2 0 2 0 -5.976175 0.000000 0.000000 -0: 2 0 1 1 -0.000000 0.000000 0.000000 -0: 2 0 0 2 -4.573687 0.000000 3.968229 -0: -0: -0: Parallel integral file used 4 records with 0 large values -0: -0: WARNING!!!!!!!! ROHF FOR MRCC CODE. OCC HAS BEEN CHANGED. -0: Occupation nocc(1) 5 nocc(2) 5 mult 1 nopen 0 -0: NWChem Extensible Many-Electron Theory Module -0: --------------------------------------------- -0: -0: ====================================================== -0: This portion of the program was automatically -0: generated by a Tensor Contraction Engine (TCE). -0: The development of this portion of the program -0: and TCE was supported by US Department of Energy, -0: Office of Science, Office of Basic Energy Science. -0: TCE is a product of Battelle and PNNL. -0: Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). -0: ====================================================== -0: -0: General Information -0: ------------------- -0: Number of processors : 4 -0: Wavefunction type : Restricted open-shell Hartree-Fock -0: No. of electrons : 10 -0: Alpha electrons : 5 -0: Beta electrons : 5 -0: No. of orbitals : 48 -0: Alpha orbitals : 24 -0: Beta orbitals : 24 -0: Alpha frozen cores : 0 -0: Beta frozen cores : 0 -0: Alpha frozen virtuals : 0 -0: Beta frozen virtuals : 0 -0: Spin multiplicity : singlet -0: Number of AO functions : 24 -0: Number of AO shells : 12 -0: Use of symmetry is : on -0: Symmetry adaption is : on -0: Schwarz screening : 0.10D-11 -0: -0: Correlation Information -0: ----------------------- -0: Calculation type : State Specific Multireference Brillouin-Wigner CCSD theory -0: Perturbative correction : none -0: Max iterations : 100 -0: Residual threshold : 0.10D-09 -0: T(0) DIIS level shift : 0.00D+00 -0: L(0) DIIS level shift : 0.00D+00 -0: T(1) DIIS level shift : 0.00D+00 -0: L(1) DIIS level shift : 0.00D+00 -0: T(R) DIIS level shift : 0.00D+00 -0: T(I) DIIS level shift : 0.00D+00 -0: Amplitude update : Jacobi -0: I/O scheme : Global Array Library -0: -0: Active elec : 2 -0: Active orbs : 2 -0: -0: -0: Alpha 10 -0: Beta 10 -0: 222220 1 -0: 2222ab 2 -0: 2222ba 3 -0: 222202 4 -0: -0: Total no. of references: 4 -0: -0: -0: MRCC module - reference analysis -0: -0: Fermi vacuum according to SCF wave function has been requested. -0: -0: MRCC module finished -0: -0: -0: Global array virtual files algorithm will be used -0: -0: Parallel file system coherency ......... OK -0: -0: Memory Information -0: ------------------ -0: Available GA space size is 262142848 doubles -0: Available MA space size is 144177276 doubles -0: -0: Maximum block size 18 supplied by input -0: Maximum block size doubles -0: -0: nbf,nmo(1): 24 24 -0: -0: -0: Blocks for reference 1 -0: -0: Block Spin Irrep Size Offset Alpha Active -0: ----------------------------------------------------------- -0: 1 alpha a1 3 doubles 0 1 T -0: 2 alpha b1 1 doubles 3 2 T -0: 3 alpha b2 1 doubles 4 3 T -0: 4 beta a1 3 doubles 5 4 T -0: 5 beta b1 1 doubles 8 5 T -0: 6 beta b2 1 doubles 9 6 T -0: 7 alpha a1 8 doubles 10 7 T -0: 8 alpha a2 2 doubles 18 8 F -0: 9 alpha b1 6 doubles 20 9 F -0: 10 alpha b2 3 doubles 26 10 F -0: 11 beta a1 8 doubles 29 11 T -0: 12 beta a2 2 doubles 37 12 F -0: 13 beta b1 6 doubles 39 13 F -0: 14 beta b2 3 doubles 45 14 F -0: -0: Blocks for reference 2 -0: -0: Block Spin Irrep Size Offset Alpha Active -0: ----------------------------------------------------------- -0: 1 alpha a1 3 doubles 0 1 T -0: 2 alpha b1 1 doubles 3 2 T -0: 3 alpha b2 1 doubles 4 3 T -0: 4 beta a1 3 doubles 5 4 T -0: 5 beta b1 1 doubles 8 5 T -0: 6 beta b2 1 doubles 9 6 T -0: 7 alpha a1 8 doubles 10 7 T -0: 8 alpha a2 2 doubles 18 8 F -0: 9 alpha b1 6 doubles 20 9 F -0: 10 alpha b2 3 doubles 26 10 F -0: 11 beta a1 8 doubles 29 11 T -0: 12 beta a2 2 doubles 37 12 F -0: 13 beta b1 6 doubles 39 13 F -0: 14 beta b2 3 doubles 45 14 F -0: -0: Blocks for reference 3 -0: -0: Block Spin Irrep Size Offset Alpha Active -0: ----------------------------------------------------------- -0: 1 alpha a1 3 doubles 0 1 T -0: 2 alpha b1 1 doubles 3 2 T -0: 3 alpha b2 1 doubles 4 3 T -0: 4 beta a1 3 doubles 5 4 T -0: 5 beta b1 1 doubles 8 5 T -0: 6 beta b2 1 doubles 9 6 T -0: 7 alpha a1 8 doubles 10 7 T -0: 8 alpha a2 2 doubles 18 8 F -0: 9 alpha b1 6 doubles 20 9 F -0: 10 alpha b2 3 doubles 26 10 F -0: 11 beta a1 8 doubles 29 11 T -0: 12 beta a2 2 doubles 37 12 F -0: 13 beta b1 6 doubles 39 13 F -0: 14 beta b2 3 doubles 45 14 F -0: -0: Blocks for reference 4 -0: -0: Block Spin Irrep Size Offset Alpha Active -0: ----------------------------------------------------------- -0: 1 alpha a1 3 doubles 0 1 T -0: 2 alpha b1 1 doubles 3 2 T -0: 3 alpha b2 1 doubles 4 3 T -0: 4 beta a1 3 doubles 5 4 T -0: 5 beta b1 1 doubles 8 5 T -0: 6 beta b2 1 doubles 9 6 T -0: 7 alpha a1 8 doubles 10 7 T -0: 8 alpha a2 2 doubles 18 8 F -0: 9 alpha b1 6 doubles 20 9 F -0: 10 alpha b2 3 doubles 26 10 F -0: 11 beta a1 8 doubles 29 11 T -0: 12 beta a2 2 doubles 37 12 F -0: 13 beta b1 6 doubles 39 13 F -0: 14 beta b2 3 doubles 45 14 F -0: -0: MRCC tiling completed in 0.0 0.0 -0: -0: #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% -0: -0: -0: Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 -0: Record size in doubles = 65536 No. of integs per rec = 43688 -0: Max. records in memory = 2 Max. records in file = 114113 -0: No. of bits per label = 8 No. of bits per value = 64 -0: -0: -0: File balance: exchanges= 0 moved= 0 time= 0.0 -0: -0: tce_ao1e_fock2e 0.01300 0.02452 -0: F: 1 in bytes = 3040 -0: tce_mo1e 0.00000 0.00021 -0: eone,etwo,enrep,energy -116.993363154896 35.184740365847 6.006236153108 -75.802386635940 -0: mrcc_uhf_energy 0.00200 0.00213 -0: -0: Parallel integral file used 4 records with 0 large values -0: -0: -0: #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% -0: -0: -0: Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 -0: Record size in doubles = 65536 No. of integs per rec = 43688 -0: Max. records in memory = 2 Max. records in file = 114113 -0: No. of bits per label = 8 No. of bits per value = 64 -0: -0: -0: File balance: exchanges= 0 moved= 0 time= 0.0 -0: -0: tce_ao1e_fock2e 0.01400 0.02467 -0: F: 2 in bytes = 3040 -0: tce_mo1e 0.00000 0.00023 -0: eone,etwo,enrep,energy -115.195170344204 33.608227410781 6.006236153108 -75.580706780315 -0: mrcc_uhf_energy 0.00200 0.00212 -0: -0: Parallel integral file used 4 records with 0 large values -0: -0: -0: #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% -0: -0: -0: Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 -0: Record size in doubles = 65536 No. of integs per rec = 43688 -0: Max. records in memory = 2 Max. records in file = 114113 -0: No. of bits per label = 8 No. of bits per value = 64 -0: -0: -0: File balance: exchanges= 0 moved= 0 time= 0.0 -0: -0: tce_ao1e_fock2e 0.01400 0.02460 -0: F: 3 in bytes = 3040 -0: tce_mo1e 0.00100 0.00018 -0: eone,etwo,enrep,energy -115.195170344204 33.608227410781 6.006236153108 -75.580706780315 -0: mrcc_uhf_energy 0.00200 0.00205 -0: -0: Parallel integral file used 4 records with 0 large values -0: -0: -0: #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% -0: -0: -0: Integral file = ./tce_mrcc_bwcc_subgroups.aoints.0 -0: Record size in doubles = 65536 No. of integs per rec = 43688 -0: Max. records in memory = 2 Max. records in file = 114113 -0: No. of bits per label = 8 No. of bits per value = 64 -0: -0: -0: File balance: exchanges= 0 moved= 0 time= 0.0 -0: -0: tce_ao1e_fock2e 0.01400 0.02444 -0: F: 4 in bytes = 3040 -0: tce_mo1e 0.00000 0.00021 -0: eone,etwo,enrep,energy -113.396977533512 32.151825970335 6.006236153108 -75.238915410069 -0: mrcc_uhf_energy 0.00200 0.00213 -0: -0: Parallel integral file used 4 records with 0 large values -0: -0: -0: Subgroups will be used -0: ====================== -0: -0: Total Number of cores: 4 -0: -0: Nodes per ref: 2 -0: Free nodes left: 0 -0: Total number of non-overlapping groups: 2 -0: -0: -0: Processor distribution -0: ====================== -0: -0: Subgroup no. 1 size: 2 -0: Subgroup no. 2 size: 2 -0: -0: Reference static distribution -0: ============================= -0: -0: Reference no. 1 will run on: 1 -0: Reference no. 2 will run on: 2 -0: Reference no. 3 will run on: 1 -0: Reference no. 4 will run on: 2 -0: -0: 2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 -2: 2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 -2: Ref. 2 Half 2-e 0.12 0.12 -2: V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 -0: Ref. 1 Half 2-e 0.12 0.12 -0: V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 -2: Ref. 2 2-e transform. completed -2: 2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 -0: Ref. 1 2-e transform. completed -0: 2-e(intermediate) ./tce_mrcc_bwcc_subg in bytes= 5879808 -2: Ref. 4 Half 2-e 0.12 0.12 -2: V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 -0: Ref. 3 Half 2-e 0.12 0.12 -0: V 2-e ./tce_mrcc_bwcc_subg in bytes= 1311456 -2: Ref. 4 2-e transform. completed -2: T2: 2 in bytes = 44424 -2: T1: 2 in bytes = 528 -2: T2: 4 in bytes = 44424 -2: T1: 4 in bytes = 528 -0: Ref. 3 2-e transform. completed -0: -0: Integral replication completed. -0: Proceeding the allocation of the memory for intermediates. -0: -0: T2: 1 in bytes = 44424 -0: T1: 1 in bytes = 528 -0: T2: 3 in bytes = 44424 -0: T1: 3 in bytes = 528 -0: Done. -0: -0: -0: Symmetry of references -0: -0: Ref. 1 sym:a1 -0: Ref. 2 sym:a1 -0: Ref. 3 sym:a1 -0: Ref. 4 sym:a1 -0: MR BWCCSD, version 1.0 -0: -0: Heff -0: ============================================= -0: 0 1 -81.80862279 -0.00000000 0.00000000 0.08855622 -0: 0 2 -0.00000000 -81.58694293 0.08855622 -0.07974666 -0: 0 3 -0.00000000 0.08855622 -81.58694293 -0.07974666 -0: 0 4 0.08855622 -0.07974666 -0.07974666 -81.24515156 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -81.823176017146 0.00000000 -0: -81.191065893092 0.00000000 -0: -81.537919159781 0.00000000 -0: -81.675499149054 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98520321 -0.13341581 -0.10758653 0.00000000 -0: 2 0.03975364 0.24142695 -0.66342496 0.70710678 -0: 3 0.03975364 0.24142695 -0.66342496 -0.70710678 -0: 4 0.16190718 -0.93039039 -0.32887656 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98520321 -0.13341581 -0.10758653 0.00000000 -0: VR 2 0.03975364 0.24142695 -0.66342496 0.70710678 -0: VR 3 0.03975364 0.24142695 -0.66342496 -0.70710678 -0: VR 4 0.16190718 -0.93039039 -0.32887656 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 1 -81.8231760171457 -75.8169398640373 -81.8231760171457 -0: Residues and T update / sec 0.1 0.2 -0: -0: Heff -0: ============================================= -0: 0 1 -82.04558482 0.00152283 0.00152283 0.06660336 -0: 0 2 0.00438777 -81.82161815 0.06442618 -0.06179644 -0: 0 3 0.00438777 0.06442618 -81.82161815 -0.06179644 -0: 0 4 0.06674386 -0.04869077 -0.04869077 -81.49532114 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -81.467131629818 0.00000000 -0: -82.054142255854 0.00000000 -0: -81.776824048240 0.00000000 -0: -81.886044329332 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.10915871 -0.99165684 0.09055497 0.00000000 -0: 2 0.16180656 0.02538579 0.67668505 -0.70710678 -0: 3 0.16180656 0.02538579 0.67668505 0.70710678 -0: 4 -0.96732706 0.12380560 0.27567098 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.10860696 -0.99043380 0.06305860 0.00000000 -0: VR 2 0.20127574 0.04072928 0.68785668 -0.70710678 -0: VR 3 0.20127574 0.04072928 0.68785668 0.70710678 -0: VR 4 -0.95246033 0.12539192 0.22300219 0.00000000 -0: Target root: 2 -0: -0: BWCC iter. # 2 -82.0541422558542 -76.0479061027457 -0.2309662387084 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.04317066 0.00371484 0.00371484 0.06936149 -0: 0 2 0.00562823 -81.82334660 0.06810882 -0.05464085 -0: 0 3 0.00562823 0.06810882 -81.82334660 -0.05464085 -0: 0 4 0.07164374 -0.05234077 -0.05234077 -81.51601541 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.053359308670 0.00000000 -0: -81.486283609488 0.00000000 -0: -81.774780922203 0.00000000 -0: -81.891455419721 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98952545 0.11949183 -0.09803351 0.00000000 -0: 2 0.03604262 -0.18475305 -0.67915633 -0.70710678 -0: 3 0.03604262 -0.18475305 -0.67915633 0.70710678 -0: 4 0.13506017 0.95783836 -0.26054324 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98810445 0.11645075 -0.08411167 0.00000000 -0: VR 2 0.04438567 -0.19168039 -0.68161299 -0.70710678 -0: VR 3 0.04438567 -0.19168039 -0.68161299 0.70710678 -0: VR 4 0.14039027 0.95548756 -0.25245335 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 3 -82.0533593086704 -76.0471231555620 0.0007829471837 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05337137 0.00420445 0.00420445 0.06913356 -0: 0 2 0.00596305 -81.83160403 0.06798224 -0.05344035 -0: 0 3 0.00596305 0.06798224 -81.83160403 -0.05344035 -0: 0 4 0.07177056 -0.05110953 -0.05110953 -81.52777410 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.063609077964 0.00000000 -0: -81.498704847237 0.00000000 -0: -81.782453337923 0.00000000 -0: -81.899586270792 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98947042 -0.12008123 0.09838599 -0.00000000 -0: 2 -0.03687088 0.18300217 0.67952713 -0.70710678 -0: 3 -0.03687088 0.18300217 0.67952713 0.70710678 -0: 4 -0.13501618 -0.95843670 0.25846849 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98800496 -0.11628154 0.08491916 -0.00000000 -0: VR 2 -0.04473387 0.19024788 0.68204815 -0.70710678 -0: VR 3 -0.04473387 0.19024788 0.68204815 0.70710678 -0: VR 4 -0.14086860 -0.95608059 0.24981868 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 4 -82.0636090779637 -76.0573729248552 -0.0102497692932 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05518927 0.00426950 0.00426950 0.06923421 -0: 0 2 0.00617775 -81.83342479 0.06845615 -0.05299580 -0: 0 3 0.00617775 0.06845615 -81.83342479 -0.05299580 -0: 0 4 0.07247058 -0.05130380 -0.05130380 -81.53102366 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.065579735893 0.00000000 -0: -81.501809313405 0.00000000 -0: -81.783792516529 0.00000000 -0: -81.901880943283 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98937934 -0.12128593 0.09973741 0.00000000 -0: 2 -0.03717933 0.18472426 0.67958469 -0.70710678 -0: 3 -0.03717933 0.18472426 0.67958469 0.70710678 -0: 4 -0.13551356 -0.95762394 0.25764655 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98768836 -0.11670237 0.08575358 0.00000000 -0: VR 2 -0.04544148 0.18982242 0.68157796 -0.70710678 -0: VR 3 -0.04544148 0.18982242 0.68157796 0.70710678 -0: VR 4 -0.14262487 -0.95619844 0.25208985 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 5 -82.0655797358932 -76.0593435827848 -0.0019706579295 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05664706 0.00434693 0.00434693 0.06920687 -0: 0 2 0.00628857 -81.83459367 0.06875090 -0.05282551 -0: 0 3 0.00628857 0.06875090 -81.83459367 -0.05282551 -0: 0 4 0.07273877 -0.05130848 -0.05130848 -81.53262257 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.067083693846 0.00000000 -0: -81.503395456390 0.00000000 -0: -81.784633249666 0.00000000 -0: -81.903344567820 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98936842 -0.12166603 0.10024805 -0.00000000 -0: 2 -0.03735496 0.18515823 0.67959775 -0.70710678 -0: 3 -0.03735496 0.18515823 0.67959775 0.70710678 -0: 4 -0.13549663 -0.95740808 0.25737932 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98758088 -0.11663919 0.08605896 -0.00000000 -0: VR 2 -0.04572544 0.18968197 0.68145601 -0.70710678 -0: VR 3 -0.04572544 0.18968197 0.68145601 0.70710678 -0: VR 4 -0.14318651 -0.95626189 0.25264454 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 6 -82.0670836938460 -76.0608475407376 -0.0015039579528 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05724440 0.00435835 0.00435835 0.06918543 -0: 0 2 0.00635741 -81.83513292 0.06898131 -0.05277526 -0: 0 3 0.00635741 0.06898131 -81.83513292 -0.05277526 -0: 0 4 0.07291632 -0.05136423 -0.05136423 -81.53331414 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.067708866406 0.00000000 -0: -81.504042511881 0.00000000 -0: -81.784958777938 0.00000000 -0: -81.904114229472 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98937053 -0.12190476 0.10065492 -0.00000000 -0: 2 -0.03737392 0.18555543 0.67956996 -0.70710678 -0: 3 -0.03737392 0.18555543 0.67956996 0.70710678 -0: 4 -0.13547077 -0.95722390 0.25736731 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98750425 -0.11660337 0.08614434 -0.00000000 -0: VR 2 -0.04594521 0.18971211 0.68135025 -0.70710678 -0: VR 3 -0.04594521 0.18971211 0.68135025 0.70710678 -0: VR 4 -0.14357376 -0.95625430 0.25318536 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 7 -82.0677088664057 -76.0614727132973 -0.0006251725597 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05757828 0.00436693 0.00436693 0.06916598 -0: 0 2 0.00639752 -81.83544736 0.06914368 -0.05275823 -0: 0 3 0.00639752 0.06914368 -81.83544736 -0.05275823 -0: 0 4 0.07300510 -0.05139716 -0.05139716 -81.53365542 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068055345843 0.00000000 -0: -81.504358932138 0.00000000 -0: -81.785123104782 0.00000000 -0: -81.904591038970 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98937460 -0.12201008 0.10088199 -0.00000000 -0: 2 -0.03738654 0.18576764 0.67954832 -0.70710678 -0: 3 -0.03738654 0.18576764 0.67954832 0.70710678 -0: 4 -0.13543407 -0.95712816 0.25739266 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98746534 -0.11655837 0.08618746 -0.00000000 -0: VR 2 -0.04607065 0.18975029 0.68129352 -0.70710678 -0: VR 3 -0.04607065 0.18975029 0.68129352 0.70710678 -0: VR 4 -0.14376089 -0.95624463 0.25347582 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 8 -82.0680553458429 -76.0618191927344 -0.0003464794371 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05774407 0.00436911 0.00436911 0.06915252 -0: 0 2 0.00642106 -81.83562973 0.06925866 -0.05275457 -0: 0 3 0.00642106 0.06925866 -81.83562973 -0.05275457 -0: 0 4 0.07305369 -0.05142290 -0.05142290 -81.53382126 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068227595735 0.00000000 -0: -81.504507049300 0.00000000 -0: -81.785201741720 0.00000000 -0: -81.904888391090 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98937811 0.12206328 -0.10102034 0.00000000 -0: 2 0.03738784 -0.18590526 -0.67953234 -0.70710678 -0: 3 0.03738784 -0.18590526 -0.67953234 0.70710678 -0: 4 0.13540774 0.95706793 -0.25742276 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98744296 0.11652816 -0.08620551 -0.00000000 -0: VR 2 0.04614767 -0.18978374 -0.68125692 -0.70710678 -0: VR 3 0.04614767 -0.18978374 -0.68125692 0.70710678 -0: VR 4 0.14386514 0.95623504 -0.25366639 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 9 -82.0682275957346 -76.0619914426261 -0.0001722498917 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05783176 0.00437067 0.00437067 0.06914339 -0: 0 2 0.00643467 -81.83574297 0.06933935 -0.05275421 -0: 0 3 0.00643467 0.06933935 -81.83574297 -0.05275421 -0: 0 4 0.07307873 -0.05144070 -0.05144070 -81.53390519 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068318435193 0.00000000 -0: -81.504580003928 0.00000000 -0: -81.785242116721 0.00000000 -0: -81.905082319376 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938034 0.12208742 -0.10109934 0.00000000 -0: 2 0.03739068 -0.18599077 -0.67952259 -0.70710678 -0: 3 0.03739068 -0.18599077 -0.67952259 0.70710678 -0: 4 0.13538988 0.95703163 -0.25744326 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98743085 0.11650714 -0.08621913 0.00000000 -0: VR 2 0.04619234 -0.18980498 -0.68123398 -0.70710678 -0: VR 3 0.04619234 -0.18980498 -0.68123398 0.70710678 -0: VR 4 0.14391957 0.95622917 -0.25378491 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 10 -82.0683184351932 -76.0620822820847 -0.0000908394586 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05787722 0.00437176 0.00437176 0.06913744 -0: 0 2 0.00644248 -81.83581533 0.06939599 -0.05275469 -0: 0 3 0.00644248 0.06939599 -81.83581533 -0.05275469 -0: 0 4 0.07309178 -0.05145344 -0.05145344 -81.53394806 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068365481033 0.00000000 -0: -81.504615826257 0.00000000 -0: -81.785263313254 0.00000000 -0: -81.905211324203 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938159 0.12209828 -0.10114463 0.00000000 -0: 2 0.03739424 -0.18604640 -0.67951687 -0.70710678 -0: 3 0.03739424 -0.18604640 -0.67951687 0.70710678 -0: 4 0.13537874 0.95700861 -0.25745564 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98742416 0.11649346 -0.08623046 -0.00000000 -0: VR 2 0.04621829 -0.18981753 -0.68121891 -0.70710678 -0: VR 3 0.04621829 -0.18981753 -0.68121891 0.70710678 -0: VR 4 0.14394884 0.95622585 -0.25386195 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 11 -82.0683654810332 -76.0621293279248 -0.0000470458400 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05790112 0.00437281 0.00437281 0.06913362 -0: 0 2 0.00644693 -81.83586306 0.06943577 -0.05275516 -0: 0 3 0.00644693 0.06943577 -81.83586306 -0.05275516 -0: 0 4 0.07309844 -0.05146251 -0.05146251 -81.53397041 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068390185480 0.00000000 -0: -81.504633667459 0.00000000 -0: -81.785274971408 0.00000000 -0: -81.905298831665 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938219 0.12210266 -0.10117020 0.00000000 -0: 2 0.03739850 -0.18608309 -0.67951371 -0.70710678 -0: 3 0.03739850 -0.18608309 -0.67951371 0.70710678 -0: 4 0.13537206 0.95699379 -0.25746227 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98742049 0.11648457 -0.08624073 0.00000000 -0: VR 2 0.04623315 -0.18982430 -0.68120885 -0.70710678 -0: VR 3 0.04623315 -0.18982430 -0.68120885 0.70710678 -0: VR 4 0.14396444 0.95622425 -0.25391249 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 12 -82.0683901854804 -76.0621540323720 -0.0000247044472 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05791365 0.00437376 0.00437376 0.06913121 -0: 0 2 0.00644945 -81.83589522 0.06946375 -0.05275546 -0: 0 3 0.00644945 0.06946375 -81.83589522 -0.05275546 -0: 0 4 0.07310182 -0.05146900 -0.05146900 -81.53398222 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068403143093 0.00000000 -0: -81.504642530840 0.00000000 -0: -81.785281661011 0.00000000 -0: -81.905358970016 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938239 -0.12210413 0.10118457 0.00000000 -0: 2 -0.03740281 0.18610779 0.67951203 -0.70710678 -0: 3 -0.03740281 0.18610779 0.67951203 0.70710678 -0: 4 -0.13536822 -0.95698399 0.25746548 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741847 -0.11647883 0.08624976 -0.00000000 -0: VR 2 -0.04624162 0.18982771 0.68120198 -0.70710678 -0: VR 3 -0.04624162 0.18982771 0.68120198 0.70710678 -0: VR 4 -0.14397286 -0.95622360 0.25394628 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 13 -82.0684031430934 -76.0621669899850 -0.0000129576130 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792025 0.00437462 0.00437462 0.06912970 -0: 0 2 0.00645087 -81.83591725 0.06948348 -0.05275563 -0: 0 3 0.00645087 0.06948348 -81.83591725 -0.05275563 -0: 0 4 0.07310351 -0.05147368 -0.05147368 -81.53398854 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068409976092 0.00000000 -0: -81.504646910532 0.00000000 -0: -81.785285683925 0.00000000 -0: -81.905400725989 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938238 0.12210434 -0.10119262 0.00000000 -0: 2 0.03740678 -0.18612464 -0.67951119 -0.70710678 -0: 3 0.03740678 -0.18612464 -0.67951119 0.70710678 -0: 4 0.13536609 0.95697741 -0.25746679 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741736 0.11647512 -0.08625746 -0.00000000 -0: VR 2 0.04624644 -0.18982925 -0.68119722 -0.70710678 -0: VR 3 0.04624644 -0.18982925 -0.68119722 0.70710678 -0: VR 4 0.14397743 0.95622344 -0.25396917 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 14 -82.0684099760920 -76.0621738229835 -0.0000068329986 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792373 0.00437535 0.00437535 0.06912876 -0: 0 2 0.00645167 -81.83593253 0.06949740 -0.05275571 -0: 0 3 0.00645167 0.06949740 -81.83593253 -0.05275571 -0: 0 4 0.07310434 -0.05147704 -0.05147704 -81.53399198 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068413589826 0.00000000 -0: -81.504649033447 0.00000000 -0: -81.785288210842 0.00000000 -0: -81.905429936807 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938227 -0.12210408 0.10119711 -0.00000000 -0: 2 -0.03741021 0.18613627 0.67951079 -0.70710678 -0: 3 -0.03741021 0.18613627 0.67951079 0.70710678 -0: 4 -0.13536498 -0.95697292 0.25746713 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741673 -0.11647271 0.08626380 -0.00000000 -0: VR 2 -0.04624917 0.18982982 0.68119390 -0.70710678 -0: VR 3 -0.04624917 0.18982982 0.68119390 0.70710678 -0: VR 4 -0.14397994 -0.95622350 0.25398485 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 15 -82.0684135898262 -76.0621774367177 -0.0000036137342 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792556 0.00437595 0.00437595 0.06912818 -0: 0 2 0.00645212 -81.83594323 0.06950726 -0.05275574 -0: 0 3 0.00645212 0.06950726 -81.83594323 -0.05275574 -0: 0 4 0.07310474 -0.05147947 -0.05147947 -81.53399387 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068415510517 0.00000000 -0: -81.504650024730 0.00000000 -0: -81.785289860534 0.00000000 -0: -81.905450487954 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938213 -0.12210368 0.10119962 0.00000000 -0: 2 -0.03741305 0.18614437 0.67951062 -0.70710678 -0: 3 -0.03741305 0.18614437 0.67951062 0.70710678 -0: 4 -0.13536445 -0.95696982 0.25746702 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741638 -0.11647113 0.08626888 0.00000000 -0: VR 2 -0.04625072 0.18982992 0.68119156 -0.70710678 -0: VR 3 -0.04625072 0.18982992 0.68119156 0.70710678 -0: VR 4 -0.14398134 -0.95622366 0.25399568 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 16 -82.0684155105173 -76.0621793574089 -0.0000019206911 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792653 0.00437643 0.00437643 0.06912782 -0: 0 2 0.00645237 -81.83595076 0.06951425 -0.05275575 -0: 0 3 0.00645237 0.06951425 -81.83595076 -0.05275575 -0: 0 4 0.07310493 -0.05148122 -0.05148122 -81.53399492 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068416536992 0.00000000 -0: -81.504650453708 0.00000000 -0: -81.785290971584 0.00000000 -0: -81.905465008373 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938199 0.12210330 -0.10120102 0.00000000 -0: 2 0.03741532 -0.18615005 -0.67951057 -0.70710678 -0: 3 0.03741532 -0.18615005 -0.67951057 0.70710678 -0: 4 0.13536423 0.95696766 -0.25746674 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741618 0.11647009 -0.08627287 0.00000000 -0: VR 2 0.04625161 -0.18982981 -0.68118990 -0.70710678 -0: VR 3 0.04625161 -0.18982981 -0.68118990 0.70710678 -0: VR 4 0.14398214 0.95622382 -0.25400322 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 17 -82.0684165369922 -76.0621803838837 -0.0000010264748 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792704 0.00437681 0.00437681 0.06912761 -0: 0 2 0.00645251 -81.83595609 0.06951921 -0.05275575 -0: 0 3 0.00645251 0.06951921 -81.83595609 -0.05275575 -0: 0 4 0.07310501 -0.05148249 -0.05148249 -81.53399551 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417089583 0.00000000 -0: -81.504650609546 0.00000000 -0: -81.785291737721 0.00000000 -0: -81.905475301094 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938186 0.12210298 -0.10120181 0.00000000 -0: 2 0.03741710 -0.18615405 -0.67951057 -0.70710678 -0: 3 0.03741710 -0.18615405 -0.67951057 0.70710678 -0: 4 0.13536417 0.95696614 -0.25746643 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741607 0.11646941 -0.08627595 0.00000000 -0: VR 2 0.04625212 -0.18982963 -0.68118872 -0.70710678 -0: VR 3 0.04625212 -0.18982963 -0.68118872 0.70710678 -0: VR 4 0.14398261 0.95622398 -0.25400850 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 18 -82.0684170895831 -76.0621809364746 -0.0000005525909 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792731 0.00437710 0.00437710 0.06912747 -0: 0 2 0.00645259 -81.83595988 0.06952273 -0.05275574 -0: 0 3 0.00645259 0.06952273 -81.83595988 -0.05275574 -0: 0 4 0.07310505 -0.05148340 -0.05148340 -81.53399585 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417389785 0.00000000 -0: -81.504650638347 0.00000000 -0: -81.785292274972 0.00000000 -0: -81.905482615163 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938175 0.12210273 -0.10120225 0.00000000 -0: 2 0.03741846 -0.18615688 -0.67951059 -0.70710678 -0: 3 0.03741846 -0.18615688 -0.67951059 0.70710678 -0: 4 0.13536419 0.95696508 -0.25746613 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741600 0.11646895 -0.08627829 -0.00000000 -0: VR 2 0.04625241 -0.18982945 -0.68118788 -0.70710678 -0: VR 3 0.04625241 -0.18982945 -0.68118788 0.70710678 -0: VR 4 0.14398289 0.95622411 -0.25401220 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 19 -82.0684173897854 -76.0621812366770 -0.0000003002023 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792745 0.00437733 0.00437733 0.06912739 -0: 0 2 0.00645263 -81.83596258 0.06952524 -0.05275574 -0: 0 3 0.00645263 0.06952524 -81.83596258 -0.05275574 -0: 0 4 0.07310506 -0.05148406 -0.05148406 -81.53399604 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417554764 0.00000000 -0: -81.504650613040 0.00000000 -0: -81.785292656040 0.00000000 -0: -81.905487822580 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938167 0.12210254 -0.10120250 0.00000000 -0: 2 0.03741950 -0.18615889 -0.67951062 -0.70710678 -0: 3 0.03741950 -0.18615889 -0.67951062 0.70710678 -0: 4 0.13536424 0.95696432 -0.25746589 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741596 0.11646864 -0.08628005 0.00000000 -0: VR 2 0.04625258 -0.18982929 -0.68118728 -0.70710678 -0: VR 3 0.04625258 -0.18982929 -0.68118728 0.70710678 -0: VR 4 0.14398306 0.95622421 -0.25401482 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 20 -82.0684175547643 -76.0621814016558 -0.0000001649788 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792752 0.00437750 0.00437750 0.06912735 -0: 0 2 0.00645266 -81.83596450 0.06952703 -0.05275573 -0: 0 3 0.00645266 0.06952703 -81.83596450 -0.05275573 -0: 0 4 0.07310506 -0.05148453 -0.05148453 -81.53399615 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417646728 0.00000000 -0: -81.504650569088 0.00000000 -0: -81.785292928336 0.00000000 -0: -81.905491535692 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938160 0.12210240 -0.10120265 0.00000000 -0: 2 0.03742028 -0.18616031 -0.67951065 -0.70710678 -0: 3 0.03742028 -0.18616031 -0.67951065 0.70710678 -0: 4 0.13536430 0.95696378 -0.25746569 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741593 0.11646842 -0.08628136 -0.00000000 -0: VR 2 0.04625268 -0.18982915 -0.68118685 -0.70710678 -0: VR 3 0.04625268 -0.18982915 -0.68118685 0.70710678 -0: VR 4 0.14398317 0.95622429 -0.25401667 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 21 -82.0684176467283 -76.0621814936198 -0.0000000919640 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792756 0.00437762 0.00437762 0.06912732 -0: 0 2 0.00645267 -81.83596588 0.06952831 -0.05275573 -0: 0 3 0.00645267 0.06952831 -81.83596588 -0.05275573 -0: 0 4 0.07310506 -0.05148487 -0.05148487 -81.53399622 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417698879 0.00000000 -0: -81.504650522902 0.00000000 -0: -81.785293123800 0.00000000 -0: -81.905494186445 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938155 0.12210229 -0.10120273 0.00000000 -0: 2 0.03742086 -0.18616133 -0.67951067 -0.70710678 -0: 3 0.03742086 -0.18616133 -0.67951067 0.70710678 -0: 4 0.13536436 0.95696340 -0.25746553 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741592 0.11646828 -0.08628233 -0.00000000 -0: VR 2 0.04625274 -0.18982904 -0.68118655 -0.70710678 -0: VR 3 0.04625274 -0.18982904 -0.68118655 0.70710678 -0: VR 4 0.14398324 0.95622435 -0.25401798 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 22 -82.0684176988791 -76.0621815457707 -0.0000000521508 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792758 0.00437771 0.00437771 0.06912730 -0: 0 2 0.00645268 -81.83596686 0.06952922 -0.05275573 -0: 0 3 0.00645268 0.06952922 -81.83596686 -0.05275573 -0: 0 4 0.07310506 -0.05148512 -0.05148512 -81.53399626 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417729051 0.00000000 -0: -81.504650481349 0.00000000 -0: -81.785293264485 0.00000000 -0: -81.905496080585 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938151 -0.12210222 0.10120278 -0.00000000 -0: 2 -0.03742128 0.18616205 0.67951069 -0.70710678 -0: 3 -0.03742128 0.18616205 0.67951069 0.70710678 -0: 4 -0.13536441 -0.95696313 0.25746542 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741591 -0.11646818 0.08628305 -0.00000000 -0: VR 2 -0.04625278 0.18982896 0.68118633 -0.70710678 -0: VR 3 -0.04625278 0.18982896 0.68118633 0.70710678 -0: VR 4 -0.14398329 -0.95622440 0.25401891 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 23 -82.0684177290514 -76.0621815759430 -0.0000000301723 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792759 0.00437778 0.00437778 0.06912729 -0: 0 2 0.00645268 -81.83596756 0.06952987 -0.05275573 -0: 0 3 0.00645268 0.06952987 -81.83596756 -0.05275573 -0: 0 4 0.07310506 -0.05148530 -0.05148530 -81.53399628 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417746905 0.00000000 -0: -81.504650446651 0.00000000 -0: -81.785293365886 0.00000000 -0: -81.905497435108 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938148 0.12210217 -0.10120281 0.00000000 -0: 2 0.03742160 -0.18616257 -0.67951070 -0.70710678 -0: 3 0.03742160 -0.18616257 -0.67951070 0.70710678 -0: 4 0.13536445 0.95696294 -0.25746533 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741590 0.11646811 -0.08628358 0.00000000 -0: VR 2 0.04625280 -0.18982890 -0.68118617 -0.70710678 -0: VR 3 0.04625280 -0.18982890 -0.68118617 0.70710678 -0: VR 4 0.14398332 0.95622443 -0.25401958 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 24 -82.0684177469053 -76.0621815937969 -0.0000000178539 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437783 0.00437783 0.06912728 -0: 0 2 0.00645268 -81.83596806 0.06953034 -0.05275573 -0: 0 3 0.00645268 0.06953034 -81.83596806 -0.05275573 -0: 0 4 0.07310506 -0.05148542 -0.05148542 -81.53399629 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417757729 0.00000000 -0: -81.504650418893 0.00000000 -0: -81.785293439018 0.00000000 -0: -81.905498404345 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938146 -0.12210213 0.10120282 0.00000000 -0: 2 -0.03742183 0.18616294 0.67951072 -0.70710678 -0: 3 -0.03742183 0.18616294 0.67951072 0.70710678 -0: 4 -0.13536448 -0.95696280 0.25746526 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741590 -0.11646806 0.08628396 0.00000000 -0: VR 2 -0.04625282 0.18982885 0.68118606 -0.70710678 -0: VR 3 -0.04625282 0.18982885 0.68118606 0.70710678 -0: VR 4 -0.14398334 -0.95622445 0.25402005 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 25 -82.0684177577292 -76.0621816046207 -0.0000000108239 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437787 0.00437787 0.06912728 -0: 0 2 0.00645268 -81.83596843 0.06953067 -0.05275573 -0: 0 3 0.00645268 0.06953067 -81.83596843 -0.05275573 -0: 0 4 0.07310506 -0.05148552 -0.05148552 -81.53399630 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417764456 0.00000000 -0: -81.504650397287 0.00000000 -0: -81.785293491769 0.00000000 -0: -81.905499098240 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938144 0.12210210 -0.10120283 0.00000000 -0: 2 0.03742200 -0.18616320 -0.67951072 -0.70710678 -0: 3 0.03742200 -0.18616320 -0.67951072 0.70710678 -0: 4 0.13536450 0.95696270 -0.25746522 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741589 0.11646803 -0.08628424 -0.00000000 -0: VR 2 0.04625283 -0.18982882 -0.68118598 -0.70710678 -0: VR 3 0.04625283 -0.18982882 -0.68118598 0.70710678 -0: VR 4 0.14398336 0.95622447 -0.25402039 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 26 -82.0684177644560 -76.0621816113475 -0.0000000067268 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437790 0.00437790 0.06912728 -0: 0 2 0.00645268 -81.83596868 0.06953091 -0.05275572 -0: 0 3 0.00645268 0.06953091 -81.83596868 -0.05275572 -0: 0 4 0.07310506 -0.05148558 -0.05148558 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417768739 0.00000000 -0: -81.504650380777 0.00000000 -0: -81.785293529813 0.00000000 -0: -81.905499595222 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938143 0.12210208 -0.10120284 0.00000000 -0: 2 0.03742212 -0.18616339 -0.67951073 -0.70710678 -0: 3 0.03742212 -0.18616339 -0.67951073 0.70710678 -0: 4 0.13536452 0.95696263 -0.25746518 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741589 0.11646800 -0.08628444 0.00000000 -0: VR 2 0.04625283 -0.18982879 -0.68118592 -0.70710678 -0: VR 3 0.04625283 -0.18982879 -0.68118592 0.70710678 -0: VR 4 0.14398337 0.95622448 -0.25402063 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 27 -82.0684177687393 -76.0621816156309 -0.0000000042834 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437792 0.00437792 0.06912728 -0: 0 2 0.00645268 -81.83596887 0.06953108 -0.05275572 -0: 0 3 0.00645268 0.06953108 -81.83596887 -0.05275572 -0: 0 4 0.07310506 -0.05148563 -0.05148563 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417771529 0.00000000 -0: -81.504650368328 0.00000000 -0: -81.785293557242 0.00000000 -0: -81.905499951293 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938142 -0.12210207 0.10120285 0.00000000 -0: 2 -0.03742221 0.18616352 0.67951073 -0.70710678 -0: 3 -0.03742221 0.18616352 0.67951073 0.70710678 -0: 4 -0.13536454 -0.95696258 0.25746515 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646799 0.08628459 0.00000000 -0: VR 2 -0.04625284 0.18982877 0.68118588 -0.70710678 -0: VR 3 -0.04625284 0.18982877 0.68118588 0.70710678 -0: VR 4 -0.14398338 -0.95622449 0.25402080 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 28 -82.0684177715289 -76.0621816184204 -0.0000000027895 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437793 0.00437793 0.06912727 -0: 0 2 0.00645268 -81.83596900 0.06953120 -0.05275572 -0: 0 3 0.00645268 0.06953120 -81.83596900 -0.05275572 -0: 0 4 0.07310506 -0.05148566 -0.05148566 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417773383 0.00000000 -0: -81.504650359032 0.00000000 -0: -81.785293577010 0.00000000 -0: -81.905500206479 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938142 -0.12210206 0.10120285 -0.00000000 -0: 2 -0.03742227 0.18616362 0.67951074 -0.70710678 -0: 3 -0.03742227 0.18616362 0.67951074 0.70710678 -0: 4 -0.13536455 -0.95696254 0.25746514 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646797 0.08628470 -0.00000000 -0: VR 2 -0.04625284 0.18982876 0.68118585 -0.70710678 -0: VR 3 -0.04625284 0.18982876 0.68118585 0.70710678 -0: VR 4 -0.14398338 -0.95622450 0.25402092 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 29 -82.0684177733826 -76.0621816202741 -0.0000000018537 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437794 0.00437794 0.06912727 -0: 0 2 0.00645268 -81.83596910 0.06953129 -0.05275572 -0: 0 3 0.00645268 0.06953129 -81.83596910 -0.05275572 -0: 0 4 0.07310506 -0.05148569 -0.05148569 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417774636 0.00000000 -0: -81.504650352141 0.00000000 -0: -81.785293591251 0.00000000 -0: -81.905500389409 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938141 -0.12210205 0.10120285 0.00000000 -0: 2 -0.03742232 0.18616369 0.67951074 -0.70710678 -0: 3 -0.03742232 0.18616369 0.67951074 0.70710678 -0: 4 -0.13536456 -0.95696251 0.25746512 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646797 0.08628477 0.00000000 -0: VR 2 -0.04625284 0.18982875 0.68118583 -0.70710678 -0: VR 3 -0.04625284 0.18982875 0.68118583 0.70710678 -0: VR 4 -0.14398339 -0.95622451 0.25402101 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 30 -82.0684177746357 -76.0621816215273 -0.0000000012531 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437795 0.00437795 0.06912727 -0: 0 2 0.00645268 -81.83596917 0.06953135 -0.05275572 -0: 0 3 0.00645268 0.06953135 -81.83596917 -0.05275572 -0: 0 4 0.07310506 -0.05148571 -0.05148571 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417775495 0.00000000 -0: -81.504650347062 0.00000000 -0: -81.785293601506 0.00000000 -0: -81.905500520569 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938141 0.12210204 -0.10120285 0.00000000 -0: 2 0.03742236 -0.18616374 -0.67951074 -0.70710678 -0: 3 0.03742236 -0.18616374 -0.67951074 0.70710678 -0: 4 0.13536456 0.95696249 -0.25746511 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741589 0.11646796 -0.08628483 0.00000000 -0: VR 2 0.04625284 -0.18982874 -0.68118581 -0.70710678 -0: VR 3 0.04625284 -0.18982874 -0.68118581 0.70710678 -0: VR 4 0.14398339 0.95622451 -0.25402107 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 31 -82.0684177754950 -76.0621816223865 -0.0000000008592 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437795 0.00437795 0.06912727 -0: 0 2 0.00645268 -81.83596921 0.06953140 -0.05275572 -0: 0 3 0.00645268 0.06953140 -81.83596921 -0.05275572 -0: 0 4 0.07310505 -0.05148572 -0.05148572 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417776091 0.00000000 -0: -81.504650343336 0.00000000 -0: -81.785293608889 0.00000000 -0: -81.905500614625 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938141 -0.12210204 0.10120285 -0.00000000 -0: 2 -0.03742238 0.18616377 0.67951074 -0.70710678 -0: 3 -0.03742238 0.18616377 0.67951074 0.70710678 -0: 4 -0.13536456 -0.95696248 0.25746511 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646795 0.08628487 -0.00000000 -0: VR 2 -0.04625284 0.18982874 0.68118580 -0.70710678 -0: VR 3 -0.04625284 0.18982874 0.68118580 0.70710678 -0: VR 4 -0.14398339 -0.95622451 0.25402112 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 32 -82.0684177760906 -76.0621816229822 -0.0000000005957 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 -0: 0 2 0.00645268 -81.83596925 0.06953143 -0.05275572 -0: 0 3 0.00645268 0.06953143 -81.83596925 -0.05275572 -0: 0 4 0.07310505 -0.05148573 -0.05148573 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417776508 0.00000000 -0: -81.504650340611 0.00000000 -0: -81.785293614201 0.00000000 -0: -81.905500682083 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938140 0.12210204 -0.10120285 0.00000000 -0: 2 0.03742240 -0.18616380 -0.67951074 -0.70710678 -0: 3 0.03742240 -0.18616380 -0.67951074 0.70710678 -0: 4 0.13536457 0.95696247 -0.25746510 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741589 0.11646795 -0.08628490 0.00000000 -0: VR 2 0.04625284 -0.18982873 -0.68118579 -0.70710678 -0: VR 3 0.04625284 -0.18982873 -0.68118579 0.70710678 -0: VR 4 0.14398339 0.95622451 -0.25402115 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 33 -82.0684177765076 -76.0621816233991 -0.0000000004169 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 -0: 0 2 0.00645268 -81.83596928 0.06953146 -0.05275572 -0: 0 3 0.00645268 0.06953146 -81.83596928 -0.05275572 -0: 0 4 0.07310505 -0.05148573 -0.05148573 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417776801 0.00000000 -0: -81.504650338625 0.00000000 -0: -81.785293618023 0.00000000 -0: -81.905500730472 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938140 0.12210204 -0.10120285 0.00000000 -0: 2 0.03742241 -0.18616382 -0.67951075 -0.70710678 -0: 3 0.03742241 -0.18616382 -0.67951075 0.70710678 -0: 4 0.13536457 0.95696246 -0.25746510 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741589 0.11646795 -0.08628492 -0.00000000 -0: VR 2 0.04625284 -0.18982873 -0.68118579 -0.70710678 -0: VR 3 0.04625284 -0.18982873 -0.68118579 0.70710678 -0: VR 4 0.14398339 0.95622451 -0.25402118 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 34 -82.0684177768013 -76.0621816236929 -0.0000000002937 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 -0: 0 2 0.00645268 -81.83596929 0.06953147 -0.05275572 -0: 0 3 0.00645268 0.06953147 -81.83596929 -0.05275572 -0: 0 4 0.07310505 -0.05148574 -0.05148574 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417777009 0.00000000 -0: -81.504650337181 0.00000000 -0: -81.785293620772 0.00000000 -0: -81.905500765184 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98938140 0.12210204 -0.10120285 0.00000000 -0: 2 0.03742242 -0.18616383 -0.67951075 -0.70710678 -0: 3 0.03742242 -0.18616383 -0.67951075 0.70710678 -0: 4 0.13536457 0.95696246 -0.25746509 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98741589 0.11646795 -0.08628494 0.00000000 -0: VR 2 0.04625284 -0.18982873 -0.68118578 -0.70710678 -0: VR 3 0.04625284 -0.18982873 -0.68118578 0.70710678 -0: VR 4 0.14398339 0.95622452 -0.25402119 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 35 -82.0684177770092 -76.0621816239008 -0.0000000002079 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437796 0.00437796 0.06912727 -0: 0 2 0.00645268 -81.83596931 0.06953148 -0.05275572 -0: 0 3 0.00645268 0.06953148 -81.83596931 -0.05275572 -0: 0 4 0.07310505 -0.05148574 -0.05148574 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417777157 0.00000000 -0: -81.504650336133 0.00000000 -0: -81.785293622748 0.00000000 -0: -81.905500790089 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938140 -0.12210203 0.10120286 0.00000000 -0: 2 -0.03742243 0.18616384 0.67951075 -0.70710678 -0: 3 -0.03742243 0.18616384 0.67951075 0.70710678 -0: 4 -0.13536457 -0.95696246 0.25746509 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646795 0.08628495 0.00000000 -0: VR 2 -0.04625284 0.18982873 0.68118578 -0.70710678 -0: VR 3 -0.04625284 0.18982873 0.68118578 0.70710678 -0: VR 4 -0.14398339 -0.95622452 0.25402120 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 36 -82.0684177771572 -76.0621816240487 -0.0000000001480 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437797 0.00437797 0.06912727 -0: 0 2 0.00645268 -81.83596932 0.06953149 -0.05275572 -0: 0 3 0.00645268 0.06953149 -81.83596932 -0.05275572 -0: 0 4 0.07310505 -0.05148574 -0.05148574 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417777262 0.00000000 -0: -81.504650335373 0.00000000 -0: -81.785293624169 0.00000000 -0: -81.905500807957 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938140 -0.12210203 0.10120286 -0.00000000 -0: 2 -0.03742243 0.18616385 0.67951075 -0.70710678 -0: 3 -0.03742243 0.18616385 0.67951075 0.70710678 -0: 4 -0.13536457 -0.95696245 0.25746509 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646795 0.08628495 -0.00000000 -0: VR 2 -0.04625284 0.18982873 0.68118578 -0.70710678 -0: VR 3 -0.04625284 0.18982873 0.68118578 0.70710678 -0: VR 4 -0.14398339 -0.95622452 0.25402121 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 37 -82.0684177772625 -76.0621816241540 -0.0000000001053 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05792760 0.00437797 0.00437797 0.06912727 -0: 0 2 0.00645268 -81.83596932 0.06953150 -0.05275572 -0: 0 3 0.00645268 0.06953150 -81.83596932 -0.05275572 -0: 0 4 0.07310505 -0.05148575 -0.05148575 -81.53399631 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.068417777338 0.00000000 -0: -81.504650334823 0.00000000 -0: -81.785293625190 0.00000000 -0: -81.905500820779 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98938140 -0.12210203 0.10120286 0.00000000 -0: 2 -0.03742243 0.18616385 0.67951075 -0.70710678 -0: 3 -0.03742243 0.18616385 0.67951075 0.70710678 -0: 4 -0.13536457 -0.95696245 0.25746509 0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98741589 -0.11646795 0.08628496 0.00000000 -0: VR 2 -0.04625284 0.18982873 0.68118578 -0.70710678 -0: VR 3 -0.04625284 0.18982873 0.68118578 0.70710678 -0: VR 4 -0.14398339 -0.95622452 0.25402122 0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 38 -82.0684177773378 -76.0621816242293 -0.0000000000753 -0: -0: The MR-BWCCSD iteration has converged. -0: -0: No a posteriori correction to Energy: Iter 38 -82.0684177773378 -76.0621816242293 -0.0000000000753 -0: Residues and T update / sec 0.1 0.1 -0: -0: Heff -0: ============================================= -0: 0 1 -82.05895824 0.00667191 0.00667191 0.06210281 -0: 0 2 0.00655385 -81.86258084 0.06712172 -0.04006505 -0: 0 3 0.00655385 0.06712172 -81.86258084 -0.04006505 -0: 0 4 0.07303671 -0.04567785 -0.04567785 -81.62995000 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.070549693120 0.00000000 -0: -81.601945167546 0.00000000 -0: -81.811872502653 0.00000000 -0: -81.929702562854 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 -0.98662508 0.14411521 -0.11286713 0.00000000 -0: 2 0.04848462 -0.21708579 -0.67808117 -0.70710678 -0: 3 0.04848462 -0.21708579 -0.67808117 0.70710678 -0: 4 0.14788315 0.94073287 -0.26014011 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 -0.98253045 0.12397875 -0.10993676 -0.00000000 -0: VR 2 0.04859666 -0.19329390 -0.67156700 -0.70710678 -0: VR 3 0.04859666 -0.19329390 -0.67156700 0.70710678 -0: VR 4 0.17294694 0.95388899 -0.29310313 -0.00000000 -0: Target root: 1 -0: -0: BWCC iter. # 39 -82.0705496931198 -76.0643135400113 -0.0021319157820 -0: -0: Final1 MR-BWCCSD energy before (T) correction: -76.064313540011 -0: -0: Heff -0: ============================================= -0: 0 1 -82.06632087 0.00667191 0.00667191 0.06210281 -0: 0 2 0.00655385 -81.87127743 0.06712172 -0.04006505 -0: 0 3 0.00655385 0.06712172 -81.87127743 -0.04006505 -0: 0 4 0.07303671 -0.04567785 -0.04567785 -81.63822079 -0: -0: Eigenvalues (real and imaginary) -0: ============================================= -0: -82.077941940427 0.00000000 -0: -81.610235379001 0.00000000 -0: -81.820520061914 0.00000000 -0: -81.938399149826 0.00000000 -0: -0: Left eigenvectors -0: ============================================= -0: 1 0.98654650 -0.14444446 0.11327258 -0.00000000 -0: 2 -0.04876981 0.21665448 0.67816939 -0.70710678 -0: 3 -0.04876981 0.21665448 0.67816939 0.70710678 -0: 4 -0.14821949 -0.94088122 0.25950313 -0.00000000 -0: -0: Right eigenvectors -0: ============================================= -0: VR 1 0.98243353 -0.12425880 0.11033951 -0.00000000 -0: VR 2 -0.04888276 0.19290443 0.67168795 -0.70710678 -0: VR 3 -0.04888276 0.19290443 0.67168795 0.70710678 -0: VR 4 -0.17333583 -0.95401023 0.29239661 -0.00000000 -0: Target root: 1 -0: -0: Final2 MR-BWCCSD energy after (T) correction: -76.071705787318 -0: Iter cpu (t) 0.43893 0.44370 -0: Iter cpu (t)n 0.43793 0.44369 -0: -0: ===================================================================================================== -0: -0: BW-MRCCSD(T) with a posteriori correction (Hartrees) = -76.071705787318294 -0: -0: ===================================================================================================== -0: -0: MRCC cpu & wall time / sec 4.5 5.5 -0: -0: Task times cpu: 5.0s wall: 6.2s -0: -0: -0: NWChem Input Module -0: ------------------- -0: -0: -0: Summary of allocated global arrays -0: ----------------------------------- -0: No active global arrays -0: -0: -0: -0: GA Statistics for process 0 -0: ------------------------------ -0: -0: create destroy get put acc scatter gather read&inc -0: calls: 8312 8312 6.30e+05 1.92e+04 1.56e+05 0 0 1.68e+06 -0: number of processes/call 1.01e+00 1.03e+00 1.01e+00 0.00e+00 0.00e+00 -0: bytes total: 3.51e+08 1.52e+07 5.93e+07 0.00e+00 0.00e+00 1.35e+07 -0: bytes remote: 1.35e+08 6.99e+06 3.17e+07 0.00e+00 0.00e+00 0.00e+00 -0: Max memory consumed for GA by this process: 4263624 bytes -0: -0: MA_summarize_allocated_blocks: starting scan ... -0: MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -0: MA usage statistics: -0: -0: allocation statistics: -0: heap stack -0: ---- ----- -0: current number of blocks 0 0 -0: maximum number of blocks 18 109 -0: current total bytes 0 0 -0: maximum total bytes 1061712 22509624 -0: maximum total K-bytes 1062 22510 -0: maximum total M-bytes 2 23 -0: -0: -0: CITATION -0: -------- -0: Please cite the following reference when publishing -0: results obtained with NWChem: -0: -0: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, -0: T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, -0: E. Apra, T.L. Windus, W.A. de Jong -0: "NWChem: a comprehensive and scalable open-source -0: solution for large scale molecular simulations" -0: Comput. Phys. Commun. 181, 1477 (2010) -0: doi:10.1016/j.cpc.2010.04.018 -0: -0: AUTHORS -0: ------- -0: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, -0: T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, -0: J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, -0: S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, -0: F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, -0: A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, -0: P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, -0: D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, -0: A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, -0: A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, -0: H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, -0: K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, -0: H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, -0: A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, -0: R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, -0: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, -0: A. T. Wong, Z. Zhang. -0: -0: Total times cpu: 5.0s wall: 7.1s +===================================================================================================== + + MRCC cpu & wall time / sec 178.0 189.0 + + Task times cpu: 179.3s wall: 190.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 8312 8312 8.76e+05 2.47e+04 2.54e+05 0 0 2.53e+06 +number of processes/call 1.01e+00 1.02e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 5.02e+08 2.14e+07 1.05e+08 0.00e+00 0.00e+00 2.02e+07 +bytes remote: 1.68e+08 8.20e+06 5.10e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 4263624 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 109 + current total bytes 0 0 + maximum total bytes 1061728 22509608 + maximum total K-bytes 1062 22510 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 179.4s wall: 190.9s