From 34b403afcd5bbe2606d3a1cd1dba8f2423f0bf93 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 21 Jun 2023 11:03:44 -0700 Subject: [PATCH] renamed --- .../tce_eomccsd_gradient/h2o_eomccsd.output | 3041 ----------------- ...h2o_eomccsd.nw => tce_eomccsd_gradient.nw} | 0 2 files changed, 3041 deletions(-) delete mode 100644 QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output rename QA/tests/tce_eomccsd_gradient/{h2o_eomccsd.nw => tce_eomccsd_gradient.nw} (100%) diff --git a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output b/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output deleted file mode 100644 index 4d40c76719..0000000000 --- a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.output +++ /dev/null @@ -1,3041 +0,0 @@ -HP-MPI licensed for ISV application. -All connections between all procs tested: SUCCESS - argument 1 = h2o_eomccsd.nw - - - -============================== echo of input deck ============================== -# -start h2o - -memory 1500 mb - -echo - -geometry units bohr -O 0.000000000000 0.000000000000 -0.123909374404 -H 0.000000000000 1.429936611037 0.983265845431 -H 0.000000000000 -1.429936611037 0.983265845431 -symmetry c1 -end - -basis -H library sto-3g -O library sto-3g -end - -scf -thresh 1.0e-10 -tol2e 1.0e-10 -singlet -rhf -end - - -tce -ccsd -nroots 1 -end - -task tce gradient -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 6.0 - ------------------------------------------------------ - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2010 - 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 = cu0login1 - program = /hptc_cluster/scicons/apps/nwchem-6.0.oct19/bin/LINUX64/nwchem - date = Tue Nov 2 11:07:00 2010 - - compiled = Mon_Nov_01_15:59:31_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = h2o_eomccsd.nw - prefix = h2o. - data base = ./h2o.db - status = startup - nproc = 1 - time left = -1s - - - - Memory information - ------------------ - - heap = 49152001 doubles = 375.0 Mbytes - stack = 49152001 doubles = 375.0 Mbytes - global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) - total = 196608002 doubles = 1500.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -0.22143504 - 2 H 1.0000 0.00000000 1.42993661 0.88574018 - 3 H 1.0000 0.00000000 -1.42993661 0.88574018 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.1969343804 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 0.95700 - 2 Stretch 1 3 0.95700 - 3 Bend 2 1 3 104.50000 - - - XYZ format geometry - ------------------- - 3 - geometry - O 0.00000000 0.00000000 -0.11717839 - H 0.00000000 0.75668992 0.46871355 - H 0.00000000 -0.75668992 0.46871355 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 O | 1.80847 | 1.80847 - 3 H | 1 O | 1.80847 | 1.80847 - ------------------------------------------------------------------------------ - number of included internuclear distances: 2 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 H | 1 O | 3 H | 104.50 - ------------------------------------------------------------------------------ - number of included internuclear angles: 1 - ============================================================================== - - - - Basis "ao basis" -> "" (cartesian) - ----- - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 3.42525091E+00 0.154329 - 1 S 6.23913730E-01 0.535328 - 1 S 1.68855400E-01 0.444635 - - O (Oxygen) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.30709320E+02 0.154329 - 1 S 2.38088610E+01 0.535328 - 1 S 6.44360830E+00 0.444635 - - 2 S 5.03315130E+00 -0.099967 - 2 S 1.16959610E+00 0.399513 - 2 S 3.80389000E-01 0.700115 - - 3 P 5.03315130E+00 0.155916 - 3 P 1.16959610E+00 0.607684 - 3 P 3.80389000E-01 0.391957 - - - - Summary of "ao basis" -> "" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - NWChem Numerical Gradients Module - --------------------------------- - - - No. of totally-symmetric internal modes = 3 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 0.2s - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -74.71095592 - - Non-variational initial energy - ------------------------------ - - Total energy = -74.684814 - 1-e energy = -121.789012 - 2-e energy = 37.907264 - HOMO = -0.258571 - LUMO = 0.505624 - - - Starting SCF solution at 0.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9243513093 6.49D-01 5.52D-01 0.1 - 2 -74.9620756344 1.36D-01 1.01D-01 0.1 - 3 -74.9628872941 2.06D-02 1.64D-02 0.1 - 4 -74.9629054059 5.44D-05 4.16D-05 0.1 - 5 -74.9629054062 2.50D-10 2.07D-10 0.1 - 6 -74.9629054062 3.17D-13 3.09D-13 0.1 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962905406245 - One-electron energy = -122.374423325920 - Two-electron energy = 38.214583539233 - Nuclear repulsion energy = 9.196934380443 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2417 - 2 -1.2685 - 3 -0.6180 - 4 -0.4531 - 5 -0.3913 - 6 0.6059 - 7 0.7426 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.268536D+00 - MO Center= -4.3D-21, -1.1D-16, 7.3D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.833413 1 O s 1 -0.232776 1 O s - 6 0.158732 2 H s 7 0.158732 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.180077D-01 - MO Center= 5.7D-35, 6.7D-16, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606480 1 O py 6 0.444999 2 H s - 7 -0.444999 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.530671D-01 - MO Center= -1.1D-19, 1.2D-15, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776726 1 O pz 2 -0.536987 1 O s - 6 0.277769 2 H s 7 0.277769 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.912735D-01 - MO Center= 1.4D-19, 5.2D-37, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.059099D-01 - MO Center= -2.4D-20, -8.3D-15, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.885068 1 O s 7 -0.797287 3 H s - 6 -0.797287 2 H s 5 0.742437 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.425787D-01 - MO Center= -2.2D-34, 6.6D-15, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.990661 1 O py 6 -0.838899 2 H s - 7 0.838899 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.09752564 - - moments of inertia (a.u.) - ------------------ - 6.315769699608 0.000000000000 0.000000000000 - 0.000000000000 2.194332428604 0.000000000000 - 0.000000000000 0.000000000000 4.121437271004 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - 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 0.679135 0.000000 0.000000 - - 2 2 0 0 -4.530864 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.240264 0.000000 4.089437 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.009875 0.000000 1.961339 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0887686259327 -0.0354710145279 0.0 0.0 0.0 - 2 0.0306810444502 -0.0449050469722 0.0 0.0 0.0 - 3 0.0118459069592 -0.0477388948458 0.0 0.0 0.0 - 4 0.0048581229455 -0.0487166982141 0.0 0.0 0.0 - 5 0.0020873282673 -0.0490841436897 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000644327646 -0.0493369305373 0.0 0.0 0.0 - 7 0.0000206933947 -0.0493364886121 0.0 0.0 0.0 - 8 0.0000099080820 -0.0493367377564 0.0 0.0 0.0 - 9 0.0000049459631 -0.0493368681818 0.0 0.0 0.0 - 10 0.0000024986008 -0.0493369350349 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001656560 -0.0493370018840 0.0 0.0 0.0 - 12 0.0000000560529 -0.0493370133158 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049337013315753 - CCSD total energy / hartree = -75.012242419560370 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3412084923025 0.5111969304272 13.91038 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0599987194272 0.4590879289862 12.49242 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0240953888452 0.4575683401678 12.45107 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0092993199975 0.4574965939148 12.44912 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0010734899291 0.4574813935574 12.44871 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0002505865968 0.4574806773975 12.44869 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0000777895751 0.4574803626391 12.44868 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0000034545309 0.4574803637636 12.44868 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000000000000 0.4574803768470 12.44868 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) -0.9501100826 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1035473259 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1309853447 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1309853447 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1035473259 - - Parallel integral file used 1 records with 0 large values - - Reference energy -74.55476204 - - - Saving state for tce with suffix numg - ./h2o.movecs - - Finite difference step 1.00000D-02 - Use five point formula F - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 0.8s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 0.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9629953039 7.53D-03 5.77D-03 0.4 - 2 -74.9629983542 2.48D-05 1.91D-05 0.4 - 3 -74.9629983543 4.48D-11 2.74D-11 0.4 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962998354317 - One-electron energy = -122.350846960910 - Two-electron energy = 38.204980176741 - Nuclear repulsion energy = 9.182868429852 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2417 - 2 -1.2676 - 3 -0.6175 - 4 -0.4525 - 5 -0.3911 - 6 0.6040 - 7 0.7415 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.267643D+00 - MO Center= -5.3D-21, -6.8D-03, 7.2D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.833957 1 O s 1 -0.232842 1 O s - 7 0.160546 3 H s 6 0.156765 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.174662D-01 - MO Center= 1.0D-21, 2.2D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606206 1 O py 7 -0.445042 3 H s - 6 0.444945 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.525435D-01 - MO Center= -1.1D-19, -3.1D-04, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776834 1 O pz 2 -0.536049 1 O s - 6 0.281345 2 H s 7 0.275037 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.910721D-01 - MO Center= 1.4D-19, -3.4D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.040127D-01 - MO Center= -2.6D-20, 4.2D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.881913 1 O s 6 -0.823773 2 H s - 7 -0.767580 3 H s 5 0.740877 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.414858D-01 - MO Center= 1.5D-21, -4.5D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.989521 1 O py 7 0.871308 3 H s - 6 -0.802746 2 H s - - - center of mass - -------------- - x = 0.00000000 y = -0.00536121 z = -0.09746334 - - moments of inertia (a.u.) - ------------------ - 6.336026088902 0.000000000000 0.000000000000 - 0.000000000000 2.193899799168 -0.026358638298 - 0.000000000000 -0.026358638298 4.142126289734 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - 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 -0.000512 0.000000 -0.045099 - 1 0 0 1 0.678037 0.000000 0.000524 - - 2 2 0 0 -4.531717 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.236366 0.000000 4.110153 - 2 0 1 1 -0.000246 0.000000 0.024267 - 2 0 0 2 -4.011394 0.000000 1.960954 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0889146955194 -0.0355706235821 0.0 0.0 0.0 - 2 0.0307738847441 -0.0450415300847 0.0 0.0 0.0 - 3 0.0118982878970 -0.0478901695424 0.0 0.0 0.0 - 4 0.0048867604300 -0.0488745663318 0.0 0.0 0.0 - 5 0.0021030277356 -0.0492450628099 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000649969764 -0.0495006597098 0.0 0.0 0.0 - 7 0.0000209552999 -0.0495002159557 0.0 0.0 0.0 - 8 0.0000100451743 -0.0495004674062 0.0 0.0 0.0 - 9 0.0000050186275 -0.0495005991647 0.0 0.0 0.0 - 10 0.0000025376293 -0.0495006668446 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001688303 -0.0495007347566 0.0 0.0 0.0 - 12 0.0000000572413 -0.0495007464260 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049500746425997 - CCSD total energy / hartree = -75.012499100742870 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3413900966575 0.5093273521165 13.85951 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0602670341293 0.4570147739614 12.43601 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0242556313119 0.4554763348758 12.39415 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0101315915341 0.4553997698673 12.39206 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0022737828744 0.4553789321323 12.39150 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0017175628079 0.4553711442058 12.39128 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0015488732668 0.4553639796027 12.39109 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007880253273 0.4553645076637 12.39110 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000191267874 0.4553646117765 12.39111 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000013698004 0.4553645398343 12.39110 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000003317790 0.4553645430260 12.39110 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000001409245 0.4553645431200 12.39110 0.0 0.0 - - Iteration 13 using 13 trial vectors - 0.0000000649107 0.4553645430781 12.39110 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9495600006 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1034161770 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1307076910 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1307076910 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1034161770 - - Parallel integral file used 1 records with 0 large values - - step 1 energy -74.55713456 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 1.5s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9626600098 7.60D-03 5.79D-03 0.8 - 2 -74.9626631468 2.52D-05 1.92D-05 0.8 - 3 -74.9626631469 4.47D-11 3.24D-11 0.8 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962663146928 - One-electron energy = -122.398453831270 - Two-electron energy = 38.224347582412 - Nuclear repulsion energy = 9.211443101929 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2418 - 2 -1.2695 - 3 -0.6185 - 4 -0.4536 - 5 -0.3915 - 6 0.6074 - 7 0.7441 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.269488D+00 - MO Center= -3.2D-21, 6.8D-03, 7.3D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.832826 1 O s 1 -0.232706 1 O s - 6 0.160693 2 H s 7 0.156907 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.185353D-01 - MO Center= -1.1D-21, -2.2D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606730 1 O py 6 0.444992 2 H s - 7 -0.444942 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.535893D-01 - MO Center= -1.1D-19, 3.6D-04, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776575 1 O pz 2 -0.537859 1 O s - 7 0.280484 3 H s 6 0.274209 2 H s - - Vector 5 Occ=2.000000D+00 E=-3.914878D-01 - MO Center= 1.3D-19, 3.4D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.074293D-01 - MO Center= -2.2D-20, -4.2D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.886334 1 O s 7 -0.825953 3 H s - 6 -0.768989 2 H s 5 0.742626 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.441044D-01 - MO Center= -1.6D-21, 4.5D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.990347 1 O py 6 -0.874576 2 H s - 7 0.805235 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00536121 z = -0.09758795 - - moments of inertia (a.u.) - ------------------ - 6.295923771883 0.000000000000 0.000000000000 - 0.000000000000 2.194790183377 0.026326772056 - 0.000000000000 0.026326772056 4.101133588506 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.81 0.81 - 3 H 1 0.82 0.82 - - 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 0.000494 0.000000 0.045099 - 1 0 0 1 0.680269 0.000000 -0.000524 - - 2 2 0 0 -4.529988 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.244108 0.000000 4.069478 - 2 0 1 1 0.000253 0.000000 -0.024240 - 2 0 0 2 -4.008331 0.000000 1.961750 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0886277774159 -0.0353748839116 0.0 0.0 0.0 - 2 0.0305934317511 -0.0447738171067 0.0 0.0 0.0 - 3 0.0117969884692 -0.0475937622505 0.0 0.0 0.0 - 4 0.0048315068544 -0.0485654236747 0.0 0.0 0.0 - 5 0.0020727830297 -0.0489300416572 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000640804290 -0.0491802386357 0.0 0.0 0.0 - 7 0.0000205642190 -0.0491797972920 0.0 0.0 0.0 - 8 0.0000098424259 -0.0491800442061 0.0 0.0 0.0 - 9 0.0000049117442 -0.0491801734652 0.0 0.0 0.0 - 10 0.0000024804612 -0.0491802396405 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001633993 -0.0491803056881 0.0 0.0 0.0 - 12 0.0000000551977 -0.0491803169409 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049180316940929 - CCSD total energy / hartree = -75.011843463869300 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3409890230466 0.5126230900638 13.94919 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0600208383626 0.4606593522597 12.53518 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0241978991115 0.4591350918949 12.49371 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0100621689360 0.4590587153682 12.49163 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0022947908297 0.4590377539436 12.49106 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0017638717264 0.4590295971311 12.49084 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0015562304054 0.4590223401106 12.49064 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007953846598 0.4590228712829 12.49065 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000191561039 0.4590229767182 12.49066 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000013583204 0.4590229055620 12.49065 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000003344735 0.4590229086479 12.49065 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000001402019 0.4590229087488 12.49065 0.0 0.0 - - Iteration 13 using 13 trial vectors - 0.0000000643406 0.4590229087103 12.49065 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9500595319 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1027768415 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1302360443 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1302360443 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1027768415 - - Parallel integral file used 1 records with 0 large values - - step -1 energy -74.55282056 - gradient -0.215700 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 2.1s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 2.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9625556998 5.93D-03 3.37D-03 1.2 - 2 -74.9625574330 2.24D-05 1.23D-05 1.2 - 3 -74.9625574331 5.48D-11 2.80D-11 1.2 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962557433088 - One-electron energy = -122.416906827104 - Two-electron energy = 38.231954378201 - Nuclear repulsion energy = 9.222395015815 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2418 - 2 -1.2702 - 3 -0.6190 - 4 -0.4539 - 5 -0.3916 - 6 0.6088 - 7 0.7450 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.270165D+00 - MO Center= -4.2D-21, -4.0D-03, 7.4D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.832406 1 O s 1 -0.232657 1 O s - 7 0.159962 3 H s 6 0.157758 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.189878D-01 - MO Center= 6.0D-22, 1.3D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606913 1 O py 7 -0.444967 3 H s - 6 0.444950 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.539455D-01 - MO Center= -1.1D-19, -2.2D-04, -1.6D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776554 1 O pz 2 -0.538519 1 O s - 6 0.278815 2 H s 7 0.275174 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.916303D-01 - MO Center= 1.4D-19, -2.0D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.088447D-01 - MO Center= -2.5D-20, 2.5D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.888743 1 O s 6 -0.815346 2 H s - 7 -0.782005 3 H s 5 0.743656 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.450413D-01 - MO Center= 8.9D-22, -2.6D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.991219 1 O py 7 0.861583 3 H s - 6 -0.821035 2 H s - - - center of mass - -------------- - x = 0.00000000 y = -0.00311880 z = -0.09748838 - - moments of inertia (a.u.) - ------------------ - 6.280406408548 0.000000000000 0.000000000000 - 0.000000000000 2.194070406082 -0.015305869865 - 0.000000000000 -0.015305869865 4.086336002466 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.81 0.81 - - 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 -0.000283 0.000000 -0.026236 - 1 0 0 1 0.681072 0.000000 0.000313 - - 2 2 0 0 -4.529308 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.246634 0.000000 4.054672 - 2 0 1 1 -0.000149 0.000000 0.014090 - 2 0 0 2 -4.007189 0.000000 1.961105 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0885149387240 -0.0352952658271 0.0 0.0 0.0 - 2 0.0305220261879 -0.0446655084435 0.0 0.0 0.0 - 3 0.0117568810543 -0.0474741022713 0.0 0.0 0.0 - 4 0.0048097576848 -0.0484407386715 0.0 0.0 0.0 - 5 0.0020609821498 -0.0488030435409 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000636742064 -0.0490511351608 0.0 0.0 0.0 - 7 0.0000203813750 -0.0490506951792 0.0 0.0 0.0 - 8 0.0000097469795 -0.0490509404610 0.0 0.0 0.0 - 9 0.0000048611601 -0.0490510687996 0.0 0.0 0.0 - 10 0.0000024532918 -0.0490511344027 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001611289 -0.0490511997149 0.0 0.0 0.0 - 12 0.0000000543553 -0.0490512107960 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049051210796017 - CCSD total energy / hartree = -75.011608643884410 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3408665405704 0.5140211265491 13.98723 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0598327127289 0.4622073690222 12.57731 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0240851999527 0.4606964382497 12.53619 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0094988109684 0.4606233195291 12.53420 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0014975705025 0.4606062565568 12.53374 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0009510113668 0.4606035553983 12.53367 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0012552460304 0.4605999456230 12.53357 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007914041965 0.4606003214535 12.53358 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000178210022 0.4606004209150 12.53358 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000008136892 0.4606003489837 12.53358 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000001984580 0.4606003501506 12.53358 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000000817460 0.4606003501881 12.53358 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) -0.9504522478 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1028352174 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1303934030 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1303934030 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1028352174 - - Parallel integral file used 1 records with 0 large values - - step 2 energy -74.55100829 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 2.8s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 2.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9631637255 5.86D-03 3.35D-03 1.5 - 2 -74.9631654022 2.22D-05 1.28D-05 1.5 - 3 -74.9631654023 6.11D-11 4.27D-11 1.5 - - - Final RHF results - ------------------ - - Total SCF energy = -74.963165402271 - One-electron energy = -122.332176946638 - Two-electron energy = 38.197294010323 - Nuclear repulsion energy = 9.171717534043 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2417 - 2 -1.2669 - 3 -0.6170 - 4 -0.4522 - 5 -0.3909 - 6 0.6028 - 7 0.7403 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.266938D+00 - MO Center= -4.3D-21, 4.0D-03, 7.1D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.834406 1 O s 1 -0.232895 1 O s - 6 0.159695 2 H s 7 0.157497 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.170183D-01 - MO Center= -6.1D-22, -1.3D-03, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.606043 1 O py 6 0.445065 2 H s - 7 -0.444997 3 H s - - Vector 4 Occ=2.000000D+00 E=-4.521904D-01 - MO Center= -1.1D-19, 1.7D-04, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.776880 1 O pz 2 -0.535433 1 O s - 7 0.280383 3 H s 6 0.276704 2 H s - - Vector 5 Occ=2.000000D+00 E=-3.909243D-01 - MO Center= 1.4D-19, 2.0D-03, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.028470D-01 - MO Center= -2.3D-20, -2.4D-02, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.880763 1 O s 7 -0.811717 3 H s - 6 -0.779125 2 H s 5 0.740766 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.402663D-01 - MO Center= -9.1D-22, 2.6D-02, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.989607 1 O py 6 -0.856104 2 H s - 7 0.816320 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00311880 z = -0.09756291 - - moments of inertia (a.u.) - ------------------ - 6.351405249596 0.000000000000 0.000000000000 - 0.000000000000 2.194602954747 0.015342974004 - 0.000000000000 0.015342974004 4.156802294849 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.36 2.00 1.83 4.54 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - 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 0.000302 0.000000 0.026236 - 1 0 0 1 0.677215 0.000000 -0.000313 - - 2 2 0 0 -4.532407 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.233881 0.000000 4.124591 - 2 0 1 1 0.000142 0.000000 -0.014128 - 2 0 0 2 -4.012535 0.000000 1.961581 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0890248020193 -0.0356493255918 0.0 0.0 0.0 - 2 0.0308426861773 -0.0451482501347 0.0 0.0 0.0 - 3 0.0119368083676 -0.0480078880588 0.0 0.0 0.0 - 4 0.0049076781654 -0.0489971427381 0.0 0.0 0.0 - 5 0.0021144105803 -0.0493698778648 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000652745138 -0.0496275245270 0.0 0.0 0.0 - 7 0.0000210564797 -0.0496270802488 0.0 0.0 0.0 - 8 0.0000100963930 -0.0496273333037 0.0 0.0 0.0 - 9 0.0000050453066 -0.0496274658846 0.0 0.0 0.0 - 10 0.0000025517895 -0.0496275340514 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001706008 -0.0496276025523 0.0 0.0 0.0 - 12 0.0000000579086 -0.0496276143651 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049627614365051 - CCSD total energy / hartree = -75.012793016636140 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3415388941192 0.5082275457323 13.82958 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0602639748117 0.4558015384561 12.40300 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0241951766974 0.4542651994822 12.36119 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0096470398361 0.4541916242538 12.35919 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0015061496452 0.4541745507030 12.35872 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0009074477177 0.4541720038543 12.35865 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0012320551593 0.4541685092973 12.35856 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0007793706804 0.4541688822092 12.35857 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000177822440 0.4541689802753 12.35857 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000008289038 0.4541689065820 12.35857 0.0 0.0 - - Iteration 11 using 11 trial vectors - 0.0000001957256 0.4541689078285 12.35857 0.0 0.0 - - Iteration 12 using 12 trial vectors - 0.0000000826848 0.4541689078619 12.35857 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9495582085 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1039531839 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1312282464 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1312282464 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1039531839 - - Parallel integral file used 1 records with 0 large values - - step -2 energy -74.55862411 - gradient 0.380791 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 3.4s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 3.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9620751900 9.75D-03 8.33D-03 1.9 - 2 -74.9620875439 4.25D-05 2.79D-05 1.9 - 3 -74.9620875441 1.32D-09 9.47D-10 1.9 - 4 -74.9620875441 1.41D-12 8.84D-13 1.9 - - - Final RHF results - ------------------ - - Total SCF energy = -74.962087544076 - One-electron energy = -122.442506830226 - Two-electron energy = 38.246784783699 - Nuclear repulsion energy = 9.233634502450 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2404 - 2 -1.2698 - 3 -0.6211 - 4 -0.4521 - 5 -0.3911 - 6 0.6087 - 7 0.7491 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.269824D+00 - MO Center= -3.8D-21, 8.5D-05, 7.7D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.832099 1 O s 1 -0.232674 1 O s - 6 0.159129 2 H s 7 0.159082 3 H s - - Vector 3 Occ=2.000000D+00 E=-6.211059D-01 - MO Center= -1.3D-23, -2.9D-05, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.605777 1 O py 7 -0.444366 3 H s - 6 0.444365 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.520554D-01 - MO Center= -1.1D-19, 5.3D-06, -1.6D-01, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.779539 1 O pz 2 -0.536343 1 O s - 7 0.275520 3 H s 6 0.275444 2 H s - - Vector 5 Occ=2.000000D+00 E=-3.910697D-01 - MO Center= 1.3D-19, 4.2D-05, -1.1D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.087449D-01 - MO Center= -2.4D-20, -5.1D-04, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.893450 1 O s 7 -0.801205 3 H s - 6 -0.800516 2 H s 5 0.739259 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.491090D-01 - MO Center= -5.6D-25, 5.5D-04, 2.4D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994752 1 O py 6 -0.842547 2 H s - 7 0.841702 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00006627 z = -0.09073174 - - moments of inertia (a.u.) - ------------------ - 6.267499348935 0.000000000000 0.000000000000 - 0.000000000000 2.146056760929 0.000323024097 - 0.000000000000 0.000323024097 4.121442588006 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.37 2.00 1.83 4.55 - 2 H 1 0.81 0.81 - 3 H 1 0.81 0.81 - - 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 0.000006 0.000000 0.000558 - 1 0 0 1 0.679559 0.000000 0.057151 - - 2 2 0 0 -4.527856 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.227110 0.000000 4.089443 - 2 0 1 1 0.000003 0.000000 -0.000294 - 2 0 0 2 -4.007966 0.000000 1.918516 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0883762668417 -0.0350607092571 0.0 0.0 0.0 - 2 0.0304353785527 -0.0443786177663 0.0 0.0 0.0 - 3 0.0117101524134 -0.0471721917122 0.0 0.0 0.0 - 4 0.0047893135486 -0.0481330037587 0.0 0.0 0.0 - 5 0.0020536783418 -0.0484928538575 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000638196697 -0.0487392800799 0.0 0.0 0.0 - 7 0.0000206005774 -0.0487388422114 0.0 0.0 0.0 - 8 0.0000098700620 -0.0487390917953 0.0 0.0 0.0 - 9 0.0000049252527 -0.0487392233000 0.0 0.0 0.0 - 10 0.0000024864288 -0.0487392905622 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001622333 -0.0487393575827 0.0 0.0 0.0 - 12 0.0000000550405 -0.0487393686399 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.048739368639852 - CCSD total energy / hartree = -75.010826912716130 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3416023620696 0.5140907370318 13.98913 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0598613338039 0.4622729353738 12.57909 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0239405398844 0.4607734491855 12.53829 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0092420638136 0.4607018384082 12.53634 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0010697040526 0.4606866929735 12.53593 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0002479595398 0.4606860777023 12.53591 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0000778658824 0.4606857825415 12.53590 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0000206064175 0.4606857849557 12.53590 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000118540215 0.4606858471920 12.53591 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000000167359 0.4606857973500 12.53590 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) -0.9507295277 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) -0.1029707668 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) -0.1302374869 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) -0.1302374869 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) -0.1029707668 - - Parallel integral file used 1 records with 0 large values - - step 3 energy -74.55014112 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - - Forming initial guess at 4.0s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 4.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-10 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9636115704 9.70D-03 8.27D-03 2.2 - 2 -74.9636237447 5.71D-05 3.54D-05 2.2 - 3 -74.9636237449 1.47D-09 1.11D-09 2.2 - 4 -74.9636237449 1.91D-12 1.37D-12 2.2 - - - Final RHF results - ------------------ - - Total SCF energy = -74.963623744947 - One-electron energy = -122.306343897290 - Two-electron energy = 38.182435450718 - Nuclear repulsion energy = 9.160284701624 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.2431 - 2 -1.2672 - 3 -0.6149 - 4 -0.4541 - 5 -0.3915 - 6 0.6030 - 7 0.7361 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.267234D+00 - MO Center= -4.8D-21, -8.4D-05, 6.8D-02, r^2= 5.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.834742 1 O s 1 -0.232883 1 O s - 7 0.158376 3 H s 6 0.158329 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.149100D-01 - MO Center= 1.3D-23, 2.6D-05, 1.4D-01, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.607213 1 O py 7 -0.445615 3 H s - 6 0.445612 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.540574D-01 - MO Center= -1.1D-19, -2.9D-06, -1.6D-01, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.773934 1 O pz 2 -0.537535 1 O s - 6 0.280078 2 H s 7 0.279998 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.914741D-01 - MO Center= 1.4D-19, -4.2D-05, -1.2D-01, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.000000 1 O px - - Vector 6 Occ=0.000000D+00 E= 6.030394D-01 - MO Center= -2.4D-20, 5.3D-04, 3.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.876716 1 O s 6 -0.794067 2 H s - 7 -0.793354 3 H s 5 0.745529 1 O pz - - Vector 7 Occ=0.000000D+00 E= 7.360868D-01 - MO Center= 1.9D-23, -5.6D-04, 2.3D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.986596 1 O py 7 0.836151 3 H s - 6 -0.835288 2 H s - - - center of mass - -------------- - x = 0.00000000 y = -0.00006627 z = -0.10431955 - - moments of inertia (a.u.) - ------------------ - 6.364577064517 0.000000000000 0.000000000000 - 0.000000000000 2.243145059415 -0.000328261993 - 0.000000000000 -0.000328261993 4.121432005103 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.36 2.00 1.83 4.53 - 2 H 1 0.82 0.82 - 3 H 1 0.82 0.82 - - 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 -0.000007 0.000000 -0.000558 - 1 0 0 1 0.678627 0.000000 -0.057151 - - 2 2 0 0 -4.533861 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.253303 0.000000 4.089432 - 2 0 1 1 -0.000003 0.000000 0.000305 - 2 0 0 2 -4.011750 0.000000 2.005296 - - - Parallel integral file used 1 records with 0 large values - - 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 : 1 - Wavefunction type : Restricted Hartree-Fock - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of orbitals : 14 - Alpha orbitals : 7 - Beta orbitals : 7 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : singlet - Number of AO functions : 7 - Number of AO shells : 5 - Use of symmetry is : off - Symmetry adaption is : off - Schwarz screening : 0.10D-09 - - Correlation Information - ----------------------- - Calculation type : Coupled-cluster singles & doubles - Perturbative correction : none - Max iterations : 100 - Residual threshold : 0.10D-06 - 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 - CC-T/L Amplitude update : 5-th order DIIS - No. of excited states : 1 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Dipole & oscillator str : off - I/O scheme : Global Array Library - - Memory Information - ------------------ - Available GA space size is 98303951 doubles - Available MA space size is 98303156 doubles - - Maximum block size 63 doubles - - tile_dim = 5 - - Block Spin Irrep Size Offset Alpha - ------------------------------------------------- - 1 alpha a 5 doubles 0 1 - 2 beta a 5 doubles 5 1 - 3 alpha a 2 doubles 10 3 - 4 beta a 2 doubles 12 3 - - Global array virtual files algorithm will be used - - Parallel file system coherency ......... OK - - #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = ****** - No. of bits per label = 8 No. of bits per value = 64 - - - Fock matrix recomputed - 1-e file size = 49 - 1-e file name = ./h2o.f1 - Cpu & wall time / sec 0.0 0.1 - - tce_ao2e: fast2e=1 - half-transformed integrals in memory - - 2-e (intermediate) file size = 6223 - 2-e (intermediate) file name = ./h2o.v2i - Cpu & wall time / sec 0.0 0.0 - - tce_mo2e: fast2e=1 - 2-e integrals stored in memory - - 2-e file size = 3922 - 2-e file name = ./h2o.v2 - Cpu & wall time / sec 0.0 0.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 1 - - t1 file size = 10 - t1 file name = ./h2o.t1 - t1 file handle = -999 - T2-number-of-boxes 2 - - t2 file size = 200 - t2 file name = ./h2o.t2 - t2 file handle = -996 - - CCSD iterations - ----------------------------------------------------------------- - Iter Residuum Correlation Cpu Wall V2*C2 - ----------------------------------------------------------------- - 1 0.0891599164062 -0.0358882565409 0.0 0.0 0.0 - 2 0.0309278294232 -0.0454397732923 0.0 0.0 0.0 - 3 0.0119830147439 -0.0483143600805 0.0 0.0 0.0 - 4 0.0049278849373 -0.0493094283051 0.0 0.0 0.0 - 5 0.0021215539692 -0.0496846252877 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000651015222 -0.0499439405079 0.0 0.0 0.0 - 7 0.0000208044329 -0.0499434948357 0.0 0.0 0.0 - 8 0.0000099517749 -0.0499437432675 0.0 0.0 0.0 - 9 0.0000049682719 -0.0499438723613 0.0 0.0 0.0 - 10 0.0000025110984 -0.0499439386713 0.0 0.0 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001693216 -0.0499440052012 0.0 0.0 0.0 - 12 0.0000000571873 -0.0499440170331 0.0 0.0 0.0 - ----------------------------------------------------------------- - Iterations converged - CCSD correlation energy / hartree = -0.049944017033058 - CCSD total energy / hartree = -75.013567761979970 - - Singles contributions - - Doubles contributions - - Ground-state symmetry is a - - ========================================= - Excited-state calculation ( a symmetry) - ========================================= - Dim. of EOMCC iter. space 500 - - x1 file size = 10 - - x2 file size = 200 - EOMCCSD SOLVER TYPE 1 - - No. of initial right vectors 1 - - EOM-CCSD right-hand side iterations - -------------------------------------------------------------- - Residuum Omega / hartree Omega / eV Cpu Wall - -------------------------------------------------------------- - - Iteration 1 using 1 trial vectors - 0.3408234800630 0.5082741302369 13.83085 0.0 0.0 - - Iteration 2 using 2 trial vectors - 0.0601429317063 0.4558705671297 12.40487 0.0 0.0 - - Iteration 3 using 3 trial vectors - 0.0242548285686 0.4543302543447 12.36296 0.0 0.0 - - Iteration 4 using 4 trial vectors - 0.0093575705200 0.4542584354715 12.36101 0.0 0.0 - - Iteration 5 using 5 trial vectors - 0.0010781931713 0.4542431850774 12.36059 0.0 0.0 - - Iteration 6 using 6 trial vectors - 0.0002535938441 0.4542423586059 12.36057 0.0 0.0 - - Iteration 7 using 7 trial vectors - 0.0000810200448 0.4542420223504 12.36056 0.0 0.0 - - Iteration 8 using 8 trial vectors - 0.0000215546971 0.4542420228064 12.36056 0.0 0.0 - - Iteration 9 using 9 trial vectors - 0.0000131739369 0.4542420929913 12.36056 0.0 0.0 - - Iteration 10 using 10 trial vectors - 0.0000000189042 0.4542420370317 12.36056 0.0 0.0 - -------------------------------------------------------------- - Iterations converged - largest EOMCCSD amplitudes: R1 and R2 - - Singles contributions - 6a (alpha) --- 5a (alpha) 0.9494832164 - - Doubles contributions - 6a (alpha) 7a (beta ) --- 3a (alpha) 5a (beta ) 0.1041302666 - 6a (alpha) 7a (beta ) --- 5a (alpha) 3a (beta ) 0.1317324418 - 7a (alpha) 6a (beta ) --- 3a (alpha) 5a (beta ) 0.1317324418 - 7a (alpha) 6a (beta ) --- 5a (alpha) 3a (beta ) 0.1041302666 - - Parallel integral file used 1 records with 0 large values - - step -3 energy -74.55932572 - gradient 0.459230 - - - TCE ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -0.221435 0.000000 -0.000091 0.375029 - 2 H 0.000000 1.429937 0.885740 0.000000 -0.309350 -0.187479 - 3 H 0.000000 -1.429937 0.885740 0.000000 0.309441 -0.187550 - - - - Deleting state for tce with suffix numg - ./h2o.movecs - - - Task times cpu: 2.5s wall: 4.5s - - - 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: 5750 5750 6.09e+04 5970 3.05e+04 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 5.29e+07 2.34e+06 4.19e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 145664 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 17 37 - current total bytes 0 0 - maximum total bytes 1053576 22510536 - maximum total K-bytes 1054 22511 - 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 & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 2.5s wall: 4.8s diff --git a/QA/tests/tce_eomccsd_gradient/h2o_eomccsd.nw b/QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw similarity index 100% rename from QA/tests/tce_eomccsd_gradient/h2o_eomccsd.nw rename to QA/tests/tce_eomccsd_gradient/tce_eomccsd_gradient.nw