From 2148ff547be80bd765b85e7edee40494e307f373 Mon Sep 17 00:00:00 2001 From: Jeff Hammond Date: Sat, 18 Feb 2012 23:33:57 +0000 Subject: [PATCH] add the bug output from 6.1 --- QA/tests/zmatrix/h2o_zmat.bug | 241 ++++++++++++++++++++++++++++++++++ 1 file changed, 241 insertions(+) create mode 100644 QA/tests/zmatrix/h2o_zmat.bug diff --git a/QA/tests/zmatrix/h2o_zmat.bug b/QA/tests/zmatrix/h2o_zmat.bug new file mode 100644 index 0000000000..f576381889 --- /dev/null +++ b/QA/tests/zmatrix/h2o_zmat.bug @@ -0,0 +1,241 @@ + argument 1 = h2o_zmat.nw + + + +============================== echo of input deck ============================== +echo + +start h2o_zmat.temp + +basis spherical noprint + * library cc-pvdz +end + +scf + singlet + rhf + print low +end + +geometry units bohr + symmetry c1 + O 0.000000000000 0.000000000000 -0.123909374404 + H 0.000000000000 1.429936611037 0.983265845431 + H 0.000000000000 -1.429936611037 0.983265845431 +end + +task scf energy + +geometry units angstrom + zmatrix + O + H 1 R + H 1 R 2 A + variables + R 0.9575091749 + A 104.4784445984 + end +end + +task scf energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1 + ------------------------------------------------------ + + + 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 = megatron + program = nwchem + date = Sat Feb 18 17:33:27 2012 + + compiled = Mon_Feb_13_15:04:47_2012 + source = /software/nwchem/nwchem-trunk + nwchem branch = Development + input = h2o_zmat.nw + prefix = h2o_zmat.temp. + data base = ./h2o_zmat.temp.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 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 + ============================================================================== + + + + 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 = ./h2o_zmat.temp.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 0.0s + + + Starting SCF solution at 0.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -76.026808177092 + One-electron energy = -123.154597349507 + Two-electron energy = 37.930854791972 + Nuclear repulsion energy = 9.196934380443 + + Time for solution = 0.1s + + + + Task times cpu: 0.1s wall: 0.2s +Segmentation fault