diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000000000000000000000000000000000000..bcd4ed1af23e548a1a05f48d6dcc78c2bf2cd957
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,55 @@
+# use glob syntax.
+syntax: glob
+*.ser
+*.class
+*~
+*.bak
+#*.off
+*.old
+*.pyc
+*.bk
+*.swp
+.DS_Store
+**/__pycache__
+
+# logging files
+detailed.log
+
+# eclipse conf file
+.settings
+.classpath
+.project
+.manager
+.scala_dependencies
+
+# idea
+.idea
+*.iml
+
+# building
+target
+build
+null
+tmp*
+temp*
+dist
+test-output
+build.log
+
+# other scm
+.svn
+.CVS
+.hg*
+
+# switch to regexp syntax.
+# syntax: regexp
+# ^\.pc/
+
+#SHITTY output not in target directory
+build.log
+
+#emacs TAGS
+TAGS
+
+lib/
+env/
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 0000000000000000000000000000000000000000..1bbda31fdf1d62f96da31354a95eaec495d4dda8
--- /dev/null
+++ b/.gitlab-ci.yml
@@ -0,0 +1,19 @@
+stages:
+ - test
+
+testing:
+ stage: test
+ script:
+ - cd .. && rm -rf nomad-lab-base
+ - git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git
+ - cd nomad-lab-base
+ - git submodule foreach git checkout master
+ - git submodule foreach git pull
+ - sbt nwchem/test
+ - export PYTHONEXE=/labEnv/bin/python
+ - sbt nwchem/test
+ only:
+ - master
+ tags:
+ - test
+ - spec2
diff --git a/parser/parser-nwchem/nwchemparser/__init__.py b/parser/parser-nwchem/nwchemparser/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..993d91ef0a1e235f9de90809462c5f7520dcfe6c
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/__init__.py
@@ -0,0 +1 @@
+from nwchemparser.parser import NWChemParser
diff --git a/parser/parser-nwchem/nwchemparser/generic/__init__.py b/parser/parser-nwchem/nwchemparser/generic/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/parser/parser-nwchem/nwchemparser/parser.py b/parser/parser-nwchem/nwchemparser/parser.py
new file mode 100644
index 0000000000000000000000000000000000000000..1bf55a58f9822d1a85dfe4008d46118f0e715eed
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/parser.py
@@ -0,0 +1,86 @@
+from builtins import next
+from builtins import range
+import os
+import re
+import logging
+import importlib
+from nomadcore.baseclasses import ParserInterface
+logger = logging.getLogger("nomad")
+
+
+#===============================================================================
+class NWChemParser(ParserInterface):
+ """This class handles the initial setup before any parsing can happen. It
+ determines which version of NWChem was used to generate the output and then
+ sets up a correct main parser.
+
+ After the implementation has been setup, you can parse the files with
+ parse().
+ """
+ def __init__(self, main_file, metainfo_to_keep=None, backend=None, default_units=None, metainfo_units=None, debug=True, log_level=logging.ERROR, store=True):
+ super(NWChemParser, self).__init__(main_file, metainfo_to_keep, backend, default_units, metainfo_units, debug, log_level, store)
+
+ def setup_version(self):
+ """Setups the version by looking at the output file and the version
+ specified in it.
+ """
+ # Search for the NWChem version specification. The correct parser is
+ # initialized based on this information.
+ regex_version = re.compile(" Northwest Computational Chemistry Package \(NWChem\) (\d+\.\d+)")
+ n_lines = 1000
+ version_id = None
+ with open(self.parser_context.main_file, 'r') as outputfile:
+ for i_line in range(n_lines):
+ try:
+ line = next(outputfile)
+ except StopIteration:
+ break
+
+ # Look for version
+ result_version = regex_version.match(line)
+ if result_version:
+ version_id = result_version.group(1).replace('.', '')
+
+ if version_id is None:
+ msg = "Could not find a version specification from the given main file."
+ logger.exception(msg)
+ raise RuntimeError(msg)
+
+ # Setup the root folder to the fileservice that is used to access files
+ dirpath, filename = os.path.split(self.parser_context.main_file)
+ dirpath = os.path.abspath(dirpath)
+ self.parser_context.file_service.setup_root_folder(dirpath)
+ self.parser_context.file_service.set_file_id(filename, "output")
+
+ # Setup the correct main parser based on the version id. If no match
+ # for the version is found, use the main parser for NWChem 6.6
+ self.setup_main_parser(version_id)
+
+ def get_metainfo_filename(self):
+ return "nwchem.nomadmetainfo.json"
+
+ def get_parser_info(self):
+ return {'name': 'nwchem-parser', 'version': '1.0'}
+
+ def setup_main_parser(self, version_id):
+ # Currently the version id is a pure integer, so it can directly be mapped
+ # into a package name.
+ base = "nwchemparser.versions.nwchem{}.mainparser".format(version_id)
+ parser_module = None
+ parser_class = None
+ try:
+ parser_module = importlib.import_module(base)
+ except ImportError:
+ logger.warning("Could not find a parser for version '{}'. Trying to default to the base implementation for NWChem 6.6".format(version_id))
+ base = "nwchemparser.versions.nwchem66.mainparser"
+ try:
+ parser_module = importlib.import_module(base)
+ except ImportError:
+ logger.exception("Tried to default to the NWChem 6.6 implementation but could not find the correct module.")
+ raise
+ try:
+ parser_class = getattr(parser_module, "NWChemMainParser")
+ except AttributeError:
+ logger.exception("A parser class 'NWChemMainParser' could not be found in the module '[]'.".format(parser_module))
+ raise
+ self.main_parser = parser_class(self.parser_context.main_file, self.parser_context)
diff --git a/parser/parser-nwchem/nwchemparser/scalainterface.py b/parser/parser-nwchem/nwchemparser/scalainterface.py
new file mode 100644
index 0000000000000000000000000000000000000000..eb0a691fa7f6b3659acc9f138b3c39bb706d501c
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/scalainterface.py
@@ -0,0 +1,17 @@
+"""
+This is the access point to the parser for the scala layer in the
+nomad project.
+"""
+from __future__ import absolute_import
+import sys
+import setup_paths
+from nomadcore.parser_backend import JsonParseEventsWriterBackend
+from cpmdparser import CPMDParser
+
+
+if __name__ == "__main__":
+
+ # Initialise the parser with the main filename and a JSON backend
+ main_file = sys.argv[1]
+ parser = CPMDParser(main_file, backend=JsonParseEventsWriterBackend)
+ parser.parse()
diff --git a/parser/parser-nwchem/nwchemparser/setup_paths.py b/parser/parser-nwchem/nwchemparser/setup_paths.py
new file mode 100644
index 0000000000000000000000000000000000000000..e45903eefd9047ee6fe85af8ebe720298a683ae2
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/setup_paths.py
@@ -0,0 +1,17 @@
+"""
+Setups the python-common library in the PYTHONPATH system variable.
+"""
+import sys
+import os
+import os.path
+
+baseDir = os.path.dirname(os.path.abspath(__file__))
+commonDir = os.path.normpath(os.path.join(baseDir, "../../../../../python-common/common/python"))
+parserDir = os.path.normpath(os.path.join(baseDir, "../../parser-cpmd"))
+
+# Using sys.path.insert(1, ...) instead of sys.path.insert(0, ...) based on
+# this discusssion:
+# http://stackoverflow.com/questions/10095037/why-use-sys-path-appendpath-instead-of-sys-path-insert1-path
+if commonDir not in sys.path:
+ sys.path.insert(1, commonDir)
+ sys.path.insert(1, parserDir)
diff --git a/parser/parser-nwchem/nwchemparser/tools/__init__.py b/parser/parser-nwchem/nwchemparser/tools/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/parser/parser-nwchem/nwchemparser/versions/__init__.py b/parser/parser-nwchem/nwchemparser/versions/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/parser/parser-nwchem/nwchemparser/versions/nwchem66/__init__.py b/parser/parser-nwchem/nwchemparser/versions/nwchem66/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py b/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
new file mode 100644
index 0000000000000000000000000000000000000000..6fad181faf8d9df1bb25eece737f2ed4dd496bf6
--- /dev/null
+++ b/parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
@@ -0,0 +1,391 @@
+from __future__ import absolute_import
+from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.caching_backend import CachingLevel
+from nomadcore.baseclasses import MainHierarchicalParser
+import re
+import logging
+import numpy as np
+LOGGER = logging.getLogger("nomad")
+
+
+#===============================================================================
+class NWChemMainParser(MainHierarchicalParser):
+ """The main parser class that is called for all run types. Parses the CPMD
+ output file.
+ """
+ def __init__(self, file_path, parser_context):
+ """
+ """
+ super(NWChemMainParser, self).__init__(file_path, parser_context)
+ self.n_scf_iterations = 0
+ self.latest_dft_section = None
+ self.frame_sequence_local_frames_ref = []
+ self.method_index = None
+ self.system_index = None
+
+ #=======================================================================
+ # Cache levels
+ self.caching_levels.update({
+ 'x_nwchem_section_geo_opt_task': CachingLevel.Cache,
+ 'x_nwchem_section_geo_opt_step': CachingLevel.Cache,
+ })
+
+ #=======================================================================
+ # Globally cached values
+ self.cache_service.add("current_positions", single=False, update=False)
+ self.cache_service.add("current_labels", single=False, update=False)
+
+ #=======================================================================
+ # Main Structure
+ self.root_matcher = SM("",
+ forwardMatch=True,
+ sections=['section_run'],
+ subMatchers=[
+ self.header(),
+ self.input_module(),
+
+ self.energy_force_task(),
+ self.geo_opt_task(),
+
+ # SM("(?:\s+NWChem DFT Module)|(?:\s+NWChem Geometry Optimization)",
+ # repeats=True,
+ # # weak=True,
+ # # forwardMatch=True,
+ # # subFlags=SM.SubFlags.Unordered,
+ # # subMatchers=[
+ # # # self.energy_force_task(),
+ # # self.geo_opt_task(),
+ # # ]
+ # ),
+ ]
+ )
+
+ def input(self):
+ """Returns the simplematcher that parses the NWChem input
+ """
+ return SM( re.escape("============================== echo of input deck =============================="),
+ endReStr=re.escape("================================================================================"),
+ )
+
+ def input_module(self):
+ return SM( " NWChem Input Module",
+ subMatchers=[
+ self.geometry(),
+ SM( r" No\. Tag Charge X Y Z"),
+ SM( re.escape(r" ---- ---------------- ---------- -------------- -------------- --------------"),
+ adHoc=self.adHoc_atoms(),
+ ),
+ ]
+ )
+
+ def header(self):
+ """Returns the simplematcher that parser the NWChem header
+ """
+ return SM( " Northwest Computational Chemistry Package \(NWChem\) (?P<program_version>{})".format(self.regexs.float),
+ sections=["x_nwchem_section_start_information"],
+ subMatchers=[
+ SM( r"\s+hostname\s+= (?P<x_nwchem_run_host_name>{})".format(self.regexs.eol)),
+ SM( r"\s+program\s+= (?P<x_nwchem_program_name>{})".format(self.regexs.eol)),
+ SM( r"\s+date\s+= (?P<x_nwchem_start_datetime>{})".format(self.regexs.eol)),
+ SM( r"\s+compiled\s+= (?P<x_nwchem_compilation_datetime>{})".format(self.regexs.eol)),
+ SM( r"\s+compiled\s+= (?P<x_nwchem_compilation_datetime>{})".format(self.regexs.eol)),
+ SM( r"\s+source\s+= (?P<x_nwchem_source>{})".format(self.regexs.eol)),
+ SM( r"\s+nwchem branch\s+= (?P<x_nwchem_branch>{})".format(self.regexs.eol)),
+ SM( r"\s+nwchem revision\s+= (?P<x_nwchem_revision>{})".format(self.regexs.eol)),
+ SM( r"\s+ga revision\s+= (?P<x_nwchem_ga_revision>{})".format(self.regexs.eol)),
+ SM( r"\s+input\s+= (?P<x_nwchem_input_filename>{})".format(self.regexs.eol)),
+ SM( r"\s+prefix\s+= (?P<x_nwchem_input_prefix>{})".format(self.regexs.eol)),
+ SM( r"\s+data base\s+= (?P<x_nwchem_db_filename>{})".format(self.regexs.eol)),
+ SM( r"\s+status\s+= (?P<x_nwchem_status>{})".format(self.regexs.eol)),
+ SM( r"\s+nproc\s+= (?P<x_nwchem_nproc>{})".format(self.regexs.eol)),
+ SM( r"\s+time left\s+= (?P<x_nwchem_time_left>{})".format(self.regexs.eol)),
+ ]
+ )
+
+ def dft_module(self, dft_on_close=None, scf_on_close=None, force_on_close=None):
+ return SM( " NWChem DFT Module",
+ sections=["x_nwchem_section_dft"],
+ onClose={"x_nwchem_section_dft": dft_on_close},
+ subMatchers=[
+ SM( r" No. of atoms :\s+(?P<x_nwchem_dft_number_of_atoms>{})".format(self.regexs.int)),
+ SM( r" Charge :\s+(?P<x_nwchem_dft_total_charge>{})".format(self.regexs.int)),
+ SM( r" Spin multiplicity:\s+(?P<x_nwchem_dft_spin_multiplicity>{})".format(self.regexs.int)),
+ SM( r" Maximum number of iterations:\s+(?P<x_nwchem_dft_max_iteration>{})".format(self.regexs.int)),
+ SM( r" Convergence on energy requested:\s+(?P<x_nwchem_dft_scf_threshold_energy_change__hartree>{})".format(self.regexs.float)),
+ SM( r" Convergence on density requested:\s+{}".format(self.regexs.float)),
+ SM( r" Convergence on gradient requested:\s+{}".format(self.regexs.float)),
+ SM( r" XC Information",
+ adHoc=self.adHoc_xc_functionals()
+ ),
+ SM( r" convergence iter energy DeltaE RMS-Dens Diis-err time",
+ sections=["x_nwchem_section_dft_scf"],
+ subMatchers=[
+ SM( r" d=\s+{1},ls={0},diis\s+{1}\s+(?P<x_nwchem_dft_scf_energy__hartree>{0})\s+(?P<x_nwchem_dft_energy_change_scf_iteration__hartree>{0})\s+{0}\s+{0}\s+{0}".format(self.regexs.float, self.regexs.int),
+ sections=["x_nwchem_section_dft_scf_step"],
+ onClose={"x_nwchem_section_dft_scf_step": scf_on_close},
+ repeats=True,
+ )
+ ]
+ ),
+ SM( r" Total DFT energy =\s+(?P<x_nwchem_dft_energy_total__hartree>{})".format(self.regexs.float)),
+ SM( r" One electron energy =\s+{}".format(self.regexs.float)),
+ SM( r" Coulomb energy =\s+{}".format(self.regexs.float)),
+ SM( r" Exchange energy =\s+(?P<x_nwchem_dft_energy_X__hartree>{})".format(self.regexs.float)),
+ SM( r" Correlation energy =\s+(?P<x_nwchem_dft_energy_C__hartree>{})".format(self.regexs.float)),
+ SM( r" Nuclear repulsion energy =\s+{}".format(self.regexs.float)),
+ self.dft_gradient_module(force_on_close),
+ ],
+ )
+
+ def dft_gradient_module(self, on_close=None):
+ return SM( r" NWChem DFT Gradient Module",
+ sections=["x_nwchem_section_dft_gradient"],
+ onClose={"x_nwchem_section_dft_gradient": on_close},
+ subMatchers=[
+ SM( r" DFT ENERGY GRADIENTS"),
+ SM( r" atom coordinates gradient"),
+ SM( r" x y z x y z",
+ adHoc=self.adHoc_forces(),
+ ),
+ ],
+ )
+
+ def geometry(self):
+ return SM( r" Geometry \"geometry\" -> \"geometry\"",
+ sections=["x_nwchem_section_geometry"],
+ subMatchers=[
+ SM(r" ---------------------------------"),
+ SM(r" Output coordinates in angstroms \(scale by\s+{}to convert to a\.u\.\)"),
+ SM(r" No\. Tag Charge X Y Z"),
+ SM(r" ---- ---------------- ---------- -------------- -------------- --------------",
+ adHoc=self.adHoc_atoms()),
+ ]
+ )
+
+ def energy_force_task(self):
+ return SM( " NWChem DFT Module",
+ forwardMatch=True,
+ sections=["section_single_configuration_calculation", "section_system", "section_method", "x_nwchem_section_dft_energy_force_task"],
+ # onClose={
+ # "section_single_configuration_calculation": self.close_energy_force_single_configuration_calculation()
+ # },
+ # onOpen={
+ # "section_system": self.open_energy_force_section_system()
+ # },
+ subMatchers=[
+ self.dft_module(dft_on_close=self.save_dft_data(), scf_on_close=self.save_scf_data(), force_on_close=self.save_force_data()),
+ ],
+ )
+
+ def geo_opt_task(self):
+ return SM( " NWChem Geometry Optimization",
+ sections=["section_method", "section_frame_sequence", "section_sampling_method", "x_nwchem_section_geo_opt_task"],
+ onClose={
+ "section_sampling_method": self.save_geo_opt_sampling_id(),
+ "section_frame_sequence": self.save_local_frames_ref(),
+ },
+ subFlags=SM.SubFlags.Sequenced,
+ subMatchers=[
+ SM( r" maximum gradient threshold \(gmax\) =\s+(?P<geometry_optimization_threshold_force__forceAu>{})".format(self.regexs.float)),
+ SM( r" rms gradient threshold \(grms\) =\s+{}".format(self.regexs.float)),
+ SM( r" maximum cartesian step threshold \(xmax\) =\s+(?P<geometry_optimization_geometry_change__bohr>{})".format(self.regexs.float)),
+ SM( r" rms cartesian step threshold \(xrms\) =\s+{}".format(self.regexs.float)),
+ SM( r" fixed trust radius \(trust\) =\s+{}".format(self.regexs.float)),
+ SM( r" maximum step size to saddle \(sadstp\) =\s+{}".format(self.regexs.float)),
+ SM( r" energy precision \(eprec\) =\s+(?P<geometry_optimization_energy_change__hartree>{})".format(self.regexs.float)),
+ SM( r" maximum number of steps \(nptopt\) =\s+{}".format(self.regexs.int)),
+ SM( r" initial hessian option \(inhess\) =\s+{}".format(self.regexs.int)),
+ SM( r" line search option \(linopt\) =\s+{}".format(self.regexs.int)),
+ SM( r" hessian update option \(modupd\) =\s+{}".format(self.regexs.int)),
+ SM( r" saddle point option \(modsad\) =\s+{}".format(self.regexs.int)),
+ SM( r" initial eigen-mode to follow \(moddir\) =\s+{}".format(self.regexs.int)),
+ SM( r" initial variable to follow \(vardir\) =\s+{}".format(self.regexs.int)),
+ SM( r" follow first negative mode \(firstneg\) =\s+{}".format(self.regexs.word)),
+ SM( r" apply conjugacy \(opcg\) =\s+{}".format(self.regexs.word)),
+ SM( r" source of zmatrix =\s+{}".format(self.regexs.word)),
+
+ SM(" Step\s+\d+$",
+ endReStr=" Optimization converged",
+ forwardMatch=True,
+ subMatchers=[
+ SM(" Step\s+\d+$",
+ repeats=True,
+ weak=True,
+ forwardMatch=True,
+ sections=["section_single_configuration_calculation", "section_system"],
+ onClose={
+ "section_single_configuration_calculation": self.close_geo_opt_single_configuration_calculation()
+ },
+ subMatchers=[
+ SM(" Step\s+\d+$",
+ sections=["x_nwchem_section_geo_opt_step"],
+ subMatchers=[
+ self.geometry(),
+ self.dft_module(dft_on_close=self.save_dft_data(), scf_on_close=self.save_scf_data(), force_on_close=self.save_force_data()),
+ SM( "[.@] Step Energy Delta E Gmax Grms Xrms Xmax Walltime"),
+ SM( "[.@] ---- ---------------- -------- -------- -------- -------- -------- --------"),
+ SM( "@\s+{0}\s+(?P<x_nwchem_geo_opt_step_energy>{1})\s+{1}\s+{1}\s+{1}\s+{1}\s+{1}\s+{1}".format(self.regexs.int, self.regexs.float)),
+ self.dft_module(),
+ ],
+ ),
+ ]
+ )
+ ]
+ )
+ ]
+ )
+
+ #=======================================================================
+ # onClose triggers
+ def onClose_section_run(self, backend, gIndex, section):
+ backend.addValue("program_name", "NWChem")
+
+ def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+ backend.addValue("single_configuration_to_calculation_method_ref", self.method_index)
+ backend.addValue("single_configuration_calculation_to_system_ref", self.system_index)
+
+ def onClose_x_nwchem_section_dft(self, backend, gIndex, section):
+ backend.addValue("electronic_structure_method", "DFT")
+
+ def onClose_x_nwchem_section_dft_scf(self, backend, gIndex, section):
+ backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
+ self.n_scf_iterations = 0
+
+ def onClose_x_nwchem_section_geo_opt_task(self, backend, gIndex, section):
+ steps = section["x_nwchem_section_geo_opt_step"]
+ if steps:
+ n_steps = len(steps)
+ backend.addValue("number_of_frames_in_sequence", n_steps)
+ pot_eners = []
+ for step in steps:
+ pot_ener = step.get_latest_value("x_nwchem_geo_opt_step_energy")
+ if pot_ener:
+ pot_eners.append(pot_ener)
+
+ pot_eners = np.array(pot_eners)
+ backend.addArrayValues("frame_sequence_potential_energy", pot_eners, unit="hartree")
+ backend.addArrayValues("frame_sequence_potential_energy_stats", np.array([pot_eners.mean(), pot_eners.std()]), unit="hartree")
+
+ # Sampling method
+ backend.addValue("sampling_method", "geometry_optimization")
+
+ def onClose_section_system(self, backend, gIndex, section):
+ self.cache_service.addArrayValues("atom_positions", "current_positions", unit="angstrom")
+ self.cache_service.addArrayValues("atom_labels", "current_labels")
+ self.system_index = gIndex
+
+ #=======================================================================
+ # onOpen triggers
+ def onOpen_section_method(self, backend, gIndex, section):
+ self.method_index = gIndex
+
+ #=======================================================================
+ # adHoc
+ def adHoc_xc_functionals(self):
+ def wrapper(parser):
+ pass
+ return wrapper
+
+ def adHoc_forces(self):
+ def wrapper(parser):
+ # Define the regex that extracts the information
+ regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.int, self.regexs.word, self.regexs.float)
+ regex_compiled = re.compile(regex_string)
+
+ match = True
+ forces = []
+
+ while match:
+ line = parser.fIn.readline()
+ result = regex_compiled.match(line)
+
+ if result:
+ match = True
+ force = [float(x) for x in result.groups()[5:8]]
+ forces.append(force)
+ else:
+ match = False
+ forces = -np.array(forces)
+
+ # If anything found, push the results to the correct section
+ if len(forces) != 0:
+ self.backend.addArrayValues("x_nwchem_dft_forces", forces, unit="forceAu")
+
+ return wrapper
+
+ def adHoc_atoms(self):
+ def wrapper(parser):
+ # Define the regex that extracts the information
+ regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.int, self.regexs.word, self.regexs.float)
+ regex_compiled = re.compile(regex_string)
+
+ match = True
+ coordinates = []
+ labels = []
+
+ while match:
+ line = parser.fIn.readline()
+ result = regex_compiled.match(line)
+
+ if result:
+ match = True
+ results = result.groups()
+ label = results[1]
+ labels.append(label)
+ coordinate = [float(x) for x in results[3:6]]
+ coordinates.append(coordinate)
+ else:
+ match = False
+ coordinates = np.array(coordinates)
+ labels = np.array(labels)
+
+ # If anything found, push the results to the correct section
+ if len(coordinates) != 0:
+ self.cache_service["current_positions"] = coordinates
+ self.cache_service["current_labels"] = labels
+
+ return wrapper
+
+ #=======================================================================
+ # SimpleMatcher specific onClose functions
+ def save_dft_data(self):
+ def wrapper(backend, gIndex, section):
+ section.add_latest_value("x_nwchem_dft_energy_total", "energy_total")
+ section.add_latest_value("x_nwchem_dft_energy_X", "energy_X")
+ section.add_latest_value("x_nwchem_dft_energy_C", "energy_C")
+ section.add_latest_value("x_nwchem_dft_spin_multiplicity", "spin_target_multiplicity")
+ section.add_latest_value("x_nwchem_dft_number_of_atoms", "number_of_atoms")
+ section.add_latest_value("x_nwchem_dft_total_charge", "total_charge")
+ section.add_latest_value("x_nwchem_dft_max_iteration", "scf_max_iteration")
+ section.add_latest_value("x_nwchem_dft_scf_threshold_energy_change", "scf_threshold_energy_change")
+ return wrapper
+
+ def save_scf_data(self):
+ def wrapper(backend, gIndex, section):
+ self.n_scf_iterations += 1
+ scf_id = backend.openSection("section_scf_iteration")
+ section.add_latest_value("x_nwchem_dft_scf_energy", "energy_total_scf_iteration")
+ section.add_latest_value("x_nwchem_dft_energy_change_scf_iteration", "energy_change_scf_iteration")
+ backend.closeSection("section_scf_iteration", scf_id)
+ return wrapper
+
+ def save_force_data(self):
+ def wrapper(backend, gIndex, section):
+ section.add_latest_array_values("x_nwchem_dft_forces", "atom_forces")
+ return wrapper
+
+ def save_geo_opt_sampling_id(self):
+ def wrapper(backend, gIndex, section):
+ backend.addValue("frame_sequence_to_sampling_ref", gIndex)
+ return wrapper
+
+ def close_geo_opt_single_configuration_calculation(self):
+ def wrapper(backend, gIndex, section):
+ self.frame_sequence_local_frames_ref.append(gIndex)
+ return wrapper
+
+ def save_local_frames_ref(self):
+ def wrapper(backend, gIndex, section):
+ backend.addArrayValues("frame_sequence_local_frames_ref", np.array(self.frame_sequence_local_frames_ref))
+ self.frame_sequence_local_frames_ref = []
+ return wrapper
diff --git a/setup.py b/setup.py
new file mode 100644
index 0000000000000000000000000000000000000000..ee20097d20aca5644f820a4e08096fb691ec4b6f
--- /dev/null
+++ b/setup.py
@@ -0,0 +1,29 @@
+"""
+This is a setup script for installing the parser locally on python path with
+all the required dependencies. Used mainly for local testing.
+"""
+from setuptools import setup, find_packages
+
+
+#===============================================================================
+def main():
+ # Start package setup
+ setup(
+ name="nwchemparser",
+ version="0.1",
+ description="NoMaD parser implementation for NWChem.",
+ author="Lauri Himanen",
+ author_email="lauri.himanen@aalto.fi",
+ license="GPL3",
+ package_dir={'': 'parser/parser-nwchem'},
+ packages=find_packages(),
+ install_requires=[
+ 'pint',
+ 'numpy',
+ 'nomadcore',
+ ],
+ )
+
+# Run main function by default
+if __name__ == "__main__":
+ main()
diff --git a/src/main/scala/eu/nomad_lab/parsers/NWChemParser.scala b/src/main/scala/eu/nomad_lab/parsers/NWChemParser.scala
new file mode 100644
index 0000000000000000000000000000000000000000..ac13580b9b1a09cca5fea4f711de5423f85e480c
--- /dev/null
+++ b/src/main/scala/eu/nomad_lab/parsers/NWChemParser.scala
@@ -0,0 +1,51 @@
+package eu.nomad_lab.parsers
+
+import eu.{ nomad_lab => lab }
+import eu.nomad_lab.DefaultPythonInterpreter
+import org.{ json4s => jn }
+import scala.collection.breakOut
+
+object NWChemParser extends SimpleExternalParserGenerator(
+ name = "NWChemParser",
+ parserInfo = jn.JObject(
+ ("name" -> jn.JString("NWChemParser")) ::
+ ("parserId" -> jn.JString("NWChemParser" + lab.NWChemVersionInfo.version)) ::
+ ("versionInfo" -> jn.JObject(
+ ("nomadCoreVersion" -> jn.JObject(lab.NomadCoreVersionInfo.toMap.map {
+ case (k, v) => k -> jn.JString(v.toString)
+ }(breakOut): List[(String, jn.JString)])) ::
+ (lab.NWChemVersionInfo.toMap.map {
+ case (key, value) =>
+ (key -> jn.JString(value.toString))
+ }(breakOut): List[(String, jn.JString)])
+ )) :: Nil
+ ),
+ mainFileTypes = Seq("text/.*"),
+ mainFileRe = """ Northwest Computational Chemistry Package \(NWChem\) \d+\.\d+
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352""".r,
+ cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/nwchem/parser/parser-nwchem/nwchemparser/scalainterface.py",
+ "${mainFilePath}"),
+ cmdCwd = "${mainFilePath}/..",
+ resList = Seq(
+ "parser-nwchem/nwchemparser/__init__.py",
+ "parser-nwchem/nwchemparser/setup_paths.py",
+ "parser-nwchem/nwchemparser/parser.py",
+ "parser-nwchem/nwchemparser/scalainterface.py",
+ "parser-nwchem/nwchemparser/versions/__init__.py",
+ "parser-nwchem/nwchemparser/versions/nwchem66/__init__.py",
+ "parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py",
+ "nomad_meta_info/public.nomadmetainfo.json",
+ "nomad_meta_info/common.nomadmetainfo.json",
+ "nomad_meta_info/meta_types.nomadmetainfo.json",
+ "nomad_meta_info/nwchem.nomadmetainfo.json"
+ ) ++ DefaultPythonInterpreter.commonFiles(),
+ dirMap = Map(
+ "parser-nwchem" -> "parsers/nwchem/parser/parser-nwchem",
+ "nomad_meta_info" -> "nomad-meta-info/meta_info/nomad_meta_info"
+ ) ++ DefaultPythonInterpreter.commonDirMapping()
+)
diff --git a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
new file mode 100644
index 0000000000000000000000000000000000000000..1f9e685ae536531d222891938a2efa3b63430cf0
--- /dev/null
+++ b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
@@ -0,0 +1,19 @@
+package eu.nomad_lab.parsers
+
+import org.specs2.mutable.Specification
+
+object NWChemParserSpec extends Specification {
+ "NWChemParserTest" >> {
+ "test with json-events" >> {
+ ParserRun.parse(NWChemParser, "parsers/nwchem/test/examples/single_point/output.out", "json-events") must_== ParseResult.ParseSuccess
+ }
+ }
+
+ "test single_point with json" >> {
+ ParserRun.parse(NWChemParser, "parsers/nwchem/test/examples/single_point/output.out", "json") must_== ParseResult.ParseSuccess
+ }
+
+ "test geo_opt with json" >> {
+ ParserRun.parse(NWChemParser, "parsers/nwchem/test/examples/geo_opt/output.out", "json") must_== ParseResult.ParseSuccess
+ }
+}
diff --git a/test/examples/geo_opt/input.b b/test/examples/geo_opt/input.b
new file mode 100644
index 0000000000000000000000000000000000000000..45ae83c2a37529d790c90491a6d3bbb5ec2ffcd5
Binary files /dev/null and b/test/examples/geo_opt/input.b differ
diff --git a/test/examples/geo_opt/input.b^-1 b/test/examples/geo_opt/input.b^-1
new file mode 100644
index 0000000000000000000000000000000000000000..5a78bd09a570ea8133d34614f3422102094af6a8
Binary files /dev/null and b/test/examples/geo_opt/input.b^-1 differ
diff --git a/test/examples/geo_opt/input.c b/test/examples/geo_opt/input.c
new file mode 100644
index 0000000000000000000000000000000000000000..9018360d65a49dda333511f8531383512fceb991
Binary files /dev/null and b/test/examples/geo_opt/input.c differ
diff --git a/test/examples/geo_opt/input.db b/test/examples/geo_opt/input.db
new file mode 100644
index 0000000000000000000000000000000000000000..4f0013cc31c9c72c79fecf8d576f25e586fffd89
Binary files /dev/null and b/test/examples/geo_opt/input.db differ
diff --git a/test/examples/geo_opt/input.drv.hess b/test/examples/geo_opt/input.drv.hess
new file mode 100644
index 0000000000000000000000000000000000000000..58d27411e6efd160816d451c87f8f365148f0178
Binary files /dev/null and b/test/examples/geo_opt/input.drv.hess differ
diff --git a/test/examples/geo_opt/input.gridpts.0 b/test/examples/geo_opt/input.gridpts.0
new file mode 100644
index 0000000000000000000000000000000000000000..bb9408a8719d490fe6c3b55cedeef71fee6b2a8f
Binary files /dev/null and b/test/examples/geo_opt/input.gridpts.0 differ
diff --git a/test/examples/geo_opt/input.movecs b/test/examples/geo_opt/input.movecs
new file mode 100644
index 0000000000000000000000000000000000000000..89a84c136807ba36e7634bd06a4c8cca30a4273c
Binary files /dev/null and b/test/examples/geo_opt/input.movecs differ
diff --git a/test/examples/geo_opt/input.nw b/test/examples/geo_opt/input.nw
new file mode 100644
index 0000000000000000000000000000000000000000..e316fb098a48efd99d0dbde6b464e1e085ab805e
--- /dev/null
+++ b/test/examples/geo_opt/input.nw
@@ -0,0 +1,18 @@
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.0 0.0 0.0
+ H 0.0 0.0 1.0
+ H 0.0 1.0 0.0
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft optimize
diff --git a/test/examples/geo_opt/input.p b/test/examples/geo_opt/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..b7adbd2a988f44b60e53ad7cafea53ee6cb350bd
Binary files /dev/null and b/test/examples/geo_opt/input.p differ
diff --git a/test/examples/geo_opt/input.zmat b/test/examples/geo_opt/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..3481c10ae48240816740058bf68e66c271a2d012
Binary files /dev/null and b/test/examples/geo_opt/input.zmat differ
diff --git a/test/examples/geo_opt/output.out b/test/examples/geo_opt/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..0bc108f80f9732c2dd59b998901e1ac77f2cb7ce
--- /dev/null
+++ b/test/examples/geo_opt/output.out
@@ -0,0 +1,3159 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.0 0.0 0.0
+ H 0.0 0.0 1.0
+ H 0.0 1.0 0.0
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft optimize
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ 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 = lenovo700
+ program = nwchem
+ date = Wed Aug 17 11:37:45 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107198 doubles = 100.0 Mbytes
+ stack = 13107195 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428793 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.14142136
+ 2 H 1.0000 0.70710678 0.00000000 0.56568542
+ 3 H 1.0000 -0.70710678 0.00000000 0.56568542
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 8.8410208052
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 1.00000
+ 2 Stretch 1 3 1.00000
+ 3 Bend 2 1 3 90.00000
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.14142136
+ H 0.70710678 0.00000000 0.56568542
+ H -0.70710678 0.00000000 0.56568542
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.88973 | 1.00000
+ 3 H | 1 O | 1.88973 | 1.00000
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 90.00
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+
+ NWChem Geometry Optimization
+ ----------------------------
+
+
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+ maximum gradient threshold (gmax) = 0.000450
+ rms gradient threshold (grms) = 0.000300
+ maximum cartesian step threshold (xmax) = 0.001800
+ rms cartesian step threshold (xrms) = 0.001200
+ fixed trust radius (trust) = 0.300000
+ maximum step size to saddle (sadstp) = 0.100000
+ energy precision (eprec) = 5.0D-06
+ maximum number of steps (nptopt) = 20
+ initial hessian option (inhess) = 0
+ line search option (linopt) = 1
+ hessian update option (modupd) = 1
+ saddle point option (modsad) = 0
+ initial eigen-mode to follow (moddir) = 0
+ initial variable to follow (vardir) = 0
+ follow first negative mode (firstneg) = T
+ apply conjugacy (opcg) = F
+ source of zmatrix = autoz
+
+
+ -------------------
+ Energy Minimization
+ -------------------
+
+
+ Names of Z-matrix variables
+ 1 2 3
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian
+ Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
+
+ --------
+ Step 0
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.14142136
+ 2 H 1.0000 0.70710678 0.00000000 0.56568542
+ 3 H 1.0000 -0.70710678 0.00000000 0.56568542
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 8.8410208052
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 6.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.874278
+ 1-e energy = -121.209917
+ 2-e energy = 36.494618
+ HOMO = -0.460992
+ LUMO = 0.060714
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.717720506076
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222098
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184429
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3783943639 -8.52D+01 3.59D-02 5.01D-01 0.2
+
+ Kinetic energy = 74.474080853784
+
+ d= 0,ls=0.0,diis 2 -76.3344301008 4.40D-02 2.14D-02 1.02D+00 0.2
+
+ Kinetic energy = 76.563499897623
+
+ d= 0,ls=0.0,diis 3 -76.4271723440 -9.27D-02 2.42D-03 3.10D-02 0.2
+
+ Kinetic energy = 76.195319300833
+
+ d= 0,ls=0.0,diis 4 -76.4293867273 -2.21D-03 4.22D-04 3.84D-04 0.3
+
+ Kinetic energy = 76.208234186846
+
+ d= 0,ls=0.0,diis 5 -76.4294179747 -3.12D-05 4.73D-05 6.17D-06 0.3
+
+ Kinetic energy = 76.204164606424
+
+ d= 0,ls=0.0,diis 6 -76.4294186114 -6.37D-07 1.12D-06 1.04D-08 0.3
+
+
+ Total DFT energy = -76.429418611381
+ One electron energy = -122.449124617482
+ Coulomb energy = 46.504206560460
+ Exchange energy = -8.998933786686
+ Correlation energy = -0.326587572885
+ Nuclear repulsion energy = 8.841020805213
+
+ Numeric. integr. density = 9.999999689633
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.887723D+01 Symmetry=a1
+ MO Center= 6.4D-18, 2.2D-19, -1.4D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552160 1 O s 2 0.467343 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.378530D-01 Symmetry=a1
+ MO Center= 1.5D-16, -1.6D-17, 9.9D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.534291 1 O s 10 0.423625 1 O s
+ 2 -0.184117 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.414436D-01 Symmetry=b1
+ MO Center= -1.9D-16, 7.9D-18, 1.2D-01, r^2= 8.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.361093 1 O px 11 0.248606 1 O px
+ 3 0.238019 1 O px 21 0.189897 2 H s
+ 24 -0.189897 3 H s 20 0.150238 2 H s
+ 23 -0.150238 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.526231D-01 Symmetry=a1
+ MO Center= 3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 -0.377832 1 O s 9 0.349078 1 O pz
+ 13 0.319408 1 O pz 6 -0.260357 1 O s
+ 5 0.246884 1 O pz
+
+ Vector 5 Occ=2.000000D+00 E=-2.457410D-01 Symmetry=b2
+ MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.495690 1 O py 8 0.423857 1 O py
+ 4 0.305438 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 3.057886D-03 Symmetry=a1
+ MO Center= -1.1D-15, 7.3D-17, 7.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.827228 1 O s 22 -0.698041 2 H s
+ 25 -0.698041 3 H s 13 0.325335 1 O pz
+ 9 0.207674 1 O pz 6 0.185721 1 O s
+
+ Vector 7 Occ=0.000000D+00 E= 8.109053D-02 Symmetry=b1
+ MO Center= 7.8D-16, 5.2D-18, 6.3D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.292663 2 H s 25 -1.292663 3 H s
+ 11 -0.583754 1 O px 7 -0.253734 1 O px
+ 3 -0.188574 1 O px 21 0.188169 2 H s
+ 24 -0.188169 3 H s
+
+ Vector 8 Occ=0.000000D+00 E= 3.151192D-01 Symmetry=b1
+ MO Center= -4.4D-16, 1.8D-18, 2.5D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 -1.241676 2 H s 25 1.241676 3 H s
+ 21 1.202708 2 H s 24 -1.202708 3 H s
+ 11 -0.601141 1 O px 7 -0.164174 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.899828D-01 Symmetry=a1
+ MO Center= 7.9D-16, 5.1D-17, 5.8D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.537143 2 H s 24 1.537143 3 H s
+ 13 -0.807604 1 O pz 22 -0.776504 2 H s
+ 25 -0.776504 3 H s 10 -0.736884 1 O s
+ 9 -0.271174 1 O pz 5 -0.157938 1 O pz
+ 6 -0.157305 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.343501D-01 Symmetry=b2
+ MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.121928 1 O py 8 -0.803421 1 O py
+ 4 -0.273330 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.646430D-01 Symmetry=a1
+ MO Center= 1.4D-16, 3.2D-17, -6.2D-01, r^2= 1.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.474111 1 O pz 9 -0.747576 1 O pz
+ 21 -0.510630 2 H s 24 -0.510630 3 H s
+ 6 0.353161 1 O s 5 -0.227985 1 O pz
+
+ Vector 12 Occ=0.000000D+00 E= 8.610439D-01 Symmetry=b1
+ MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.651352 1 O px 7 -0.830382 1 O px
+ 22 -0.765944 2 H s 25 0.765944 3 H s
+ 3 -0.259163 1 O px 21 -0.231208 2 H s
+ 24 0.231208 3 H s
+
+ Vector 13 Occ=0.000000D+00 E= 1.036645D+00 Symmetry=a1
+ MO Center= 8.3D-16, 1.3D-17, 2.5D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.135118 1 O s 6 -1.408504 1 O s
+ 13 1.226308 1 O pz 21 -0.933994 2 H s
+ 24 -0.933994 3 H s 22 -0.272524 2 H s
+ 25 -0.272524 3 H s 9 -0.258569 1 O pz
+ 14 -0.239882 1 O dxx 19 -0.234906 1 O dzz
+
+ Vector 14 Occ=0.000000D+00 E= 1.984319D+00 Symmetry=b1
+ MO Center= -2.1D-16, 2.5D-32, 4.8D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.653376 2 H s 24 -1.653376 3 H s
+ 20 -0.926353 2 H s 23 0.926353 3 H s
+ 22 -0.868221 2 H s 25 0.868221 3 H s
+ 16 -0.699162 1 O dxz 11 -0.310510 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.091544D+00 Symmetry=a1
+ MO Center= -1.2D-16, -3.5D-21, 5.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.631955 2 H s 24 1.631955 3 H s
+ 20 -0.997630 2 H s 23 -0.997630 3 H s
+ 22 -0.534556 2 H s 25 -0.534556 3 H s
+ 13 -0.470237 1 O pz 10 -0.454927 1 O s
+ 14 -0.240951 1 O dxx 17 0.217685 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11770266
+
+ moments of inertia (a.u.)
+ ------------------
+ 3.196225286295 0.000000000000 0.000000000000
+ 0.000000000000 6.795233176450 0.000000000000
+ 0.000000000000 0.000000000000 3.599007890155
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.953890 0.476945 0.476945 0.000000
+
+ 2 2 0 0 -3.691602 -3.631333 -3.631333 3.571064
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.504464 -2.752232 -2.752232 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.275822 -3.566337 -3.566337 2.856851
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 6.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.267248 0.000000 0.000000 -0.056081
+ 2 H 1.336238 0.000000 1.068990 -0.006520 0.000000 0.028040
+ 3 H -1.336238 0.000000 1.068990 0.006520 0.000000 0.028040
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 0 -76.42941861 0.0D+00 0.02444 0.01880 0.00000 0.00000 0.4
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 1.00000 0.01522
+ 2 Stretch 1 3 1.00000 0.01522
+ 3 Bend 2 1 3 90.00000 -0.02444
+
+ Restricting large step in mode 3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
+ Restricting overall step due to large component. alpha= 1.00
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.4
+ Time prior to 1st pass: 0.4
+
+ Kinetic energy = 76.224888867220
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4335254523 -8.55D+01 5.71D-03 1.11D-02 0.5
+
+ Kinetic energy = 76.410189861786
+
+ d= 0,ls=0.0,diis 2 -76.4347505400 -1.23D-03 1.98D-03 6.29D-03 0.5
+
+ Kinetic energy = 76.153862196243
+
+ d= 0,ls=0.0,diis 3 -76.4350567042 -3.06D-04 7.38D-04 3.01D-03 0.6
+
+ Kinetic energy = 76.258009373114
+
+ d= 0,ls=0.0,diis 4 -76.4352913238 -2.35D-04 4.28D-05 5.89D-06 0.6
+
+ Kinetic energy = 76.261987855622
+
+ d= 0,ls=0.0,diis 5 -76.4352918871 -5.63D-07 1.06D-06 3.44D-09 0.6
+
+
+ Total DFT energy = -76.435291887120
+ One electron energy = -122.837809492827
+ Coulomb energy = 46.717635011511
+ Exchange energy = -9.020290150285
+ Correlation energy = -0.327702033264
+ Nuclear repulsion energy = 9.032874777744
+
+ Numeric. integr. density = 9.999998749318
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886839D+01 Symmetry=a1
+ MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552154 1 O s 2 0.467311 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.391500D-01 Symmetry=a1
+ MO Center= -1.6D-19, 1.4D-35, 1.3D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.536036 1 O s 10 0.422767 1 O s
+ 2 -0.184744 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.656301D-01 Symmetry=b1
+ MO Center= -2.1D-17, -1.4D-17, 1.5D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.360007 1 O px 3 0.235959 1 O px
+ 11 0.235156 1 O px 21 0.185064 2 H s
+ 24 -0.185064 3 H s 20 0.156094 2 H s
+ 23 -0.156094 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.336460D-01 Symmetry=a1
+ MO Center= 3.0D-17, 3.8D-34, -1.8D-01, r^2= 7.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 9 0.358216 1 O pz 10 -0.354312 1 O s
+ 13 0.350978 1 O pz 5 0.254973 1 O pz
+ 6 -0.246579 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.440609D-01 Symmetry=b2
+ MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.497353 1 O py 8 0.423148 1 O py
+ 4 0.304365 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.194875D-02 Symmetry=a1
+ MO Center= -1.7D-15, 5.5D-17, 6.9D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.869428 1 O s 22 -0.721607 2 H s
+ 25 -0.721607 3 H s 13 0.300162 1 O pz
+ 6 0.193314 1 O s 9 0.189483 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 8.897537D-02 Symmetry=b1
+ MO Center= 1.6D-15, 8.3D-18, 6.3D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.315447 2 H s 25 -1.315447 3 H s
+ 11 -0.580415 1 O px 7 -0.243792 1 O px
+ 3 -0.180132 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.363894D-01 Symmetry=b1
+ MO Center= 2.2D-16, 3.9D-18, 2.0D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.277047 2 H s 24 -1.277047 3 H s
+ 22 -1.113120 2 H s 25 1.113120 3 H s
+ 11 -0.756672 1 O px 7 -0.185276 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.943975D-01 Symmetry=a1
+ MO Center= 1.0D-16, -2.2D-22, 5.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.570711 2 H s 24 1.570711 3 H s
+ 10 -0.861835 1 O s 13 -0.811821 1 O pz
+ 22 -0.747057 2 H s 25 -0.747057 3 H s
+ 9 -0.237618 1 O pz 6 -0.161102 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.360069D-01 Symmetry=b2
+ MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.121303 1 O py 8 -0.804720 1 O py
+ 4 -0.273329 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.567592D-01 Symmetry=a1
+ MO Center= 2.2D-17, 5.0D-18, -4.8D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.445196 1 O pz 9 -0.769496 1 O pz
+ 21 -0.457693 2 H s 24 -0.457693 3 H s
+ 6 0.261025 1 O s 5 -0.240287 1 O pz
+ 10 0.234711 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.643527D-01 Symmetry=b1
+ MO Center= 1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.720158 1 O px 7 -0.835036 1 O px
+ 22 -0.769873 2 H s 25 0.769873 3 H s
+ 3 -0.257443 1 O px 21 -0.258483 2 H s
+ 24 0.258483 3 H s
+
+ Vector 13 Occ=0.000000D+00 E= 1.035813D+00 Symmetry=a1
+ MO Center= -8.9D-16, -2.6D-18, 2.6D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.143680 1 O s 6 -1.431353 1 O s
+ 13 1.016882 1 O pz 21 -0.817331 2 H s
+ 24 -0.817331 3 H s 22 -0.334642 2 H s
+ 25 -0.334642 3 H s 14 -0.250919 1 O dxx
+ 19 -0.222775 1 O dzz 9 -0.201033 1 O pz
+
+ Vector 14 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b1
+ MO Center= -2.8D-16, 4.9D-32, 4.5D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.644286 2 H s 24 -1.644286 3 H s
+ 20 -0.910068 2 H s 23 0.910068 3 H s
+ 22 -0.817291 2 H s 25 0.817291 3 H s
+ 16 -0.709549 1 O dxz 11 -0.387110 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.067281D+00 Symmetry=a1
+ MO Center= 1.7D-16, -9.2D-23, 5.4D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.675284 2 H s 24 1.675284 3 H s
+ 20 -0.986367 2 H s 23 -0.986367 3 H s
+ 10 -0.586609 1 O s 22 -0.522988 2 H s
+ 25 -0.522988 3 H s 13 -0.492682 1 O pz
+ 14 -0.304859 1 O dxx 17 0.211572 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.04015001
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.562431654489 0.000000000000 0.000000000000
+ 0.000000000000 6.531347043594 0.000000000000
+ 0.000000000000 0.000000000000 3.968915389105
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.913431 0.130522 0.130522 0.652386
+
+ 2 2 0 0 -3.372974 -3.655537 -3.655537 3.938100
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.475194 -2.737597 -2.737597 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.344592 -3.338754 -3.338754 2.332915
+
+
+ Parallel integral file used 1 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy= -76.435292 mode=downhill
+ new step= 1.53 predicted energy= -76.436095
+
+ --------
+ Step 1
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06559340
+ 2 H 1.0000 0.75846814 0.00000000 0.52777145
+ 3 H 1.0000 -0.75846814 0.00000000 0.52777145
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.1410541682
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0030584333
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.7
+ Time prior to 1st pass: 0.7
+
+ Kinetic energy = 76.276527443972
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4356161296 -8.56D+01 2.91D-03 3.03D-03 0.7
+
+ Kinetic energy = 76.370020459937
+
+ d= 0,ls=0.0,diis 2 -76.4359552178 -3.39D-04 9.91D-04 1.60D-03 0.8
+
+ Kinetic energy = 76.238989207584
+
+ d= 0,ls=0.0,diis 3 -76.4360295808 -7.44D-05 3.75D-04 7.98D-04 0.8
+
+ Kinetic energy = 76.293067140943
+
+ d= 0,ls=0.0,diis 4 -76.4360910558 -6.15D-05 2.24D-05 1.44D-06 0.8
+
+ Kinetic energy = 76.295047473774
+
+ d= 0,ls=0.0,diis 5 -76.4360911945 -1.39D-07 5.98D-07 1.19D-09 0.9
+
+
+ Total DFT energy = -76.436091194526
+ One electron energy = -123.051171698386
+ Coulomb energy = 46.834078704526
+ Exchange energy = -9.031723952362
+ Correlation energy = -0.328328416551
+ Nuclear repulsion energy = 9.141054168247
+
+ Numeric. integr. density = 10.000000231088
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886357D+01 Symmetry=a1
+ MO Center= 1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552149 1 O s 2 0.467292 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.400739D-01 Symmetry=a1
+ MO Center= -3.2D-17, 1.8D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.537054 1 O s 10 0.421132 1 O s
+ 2 -0.185067 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.782817D-01 Symmetry=b1
+ MO Center= 9.0D-17, -1.4D-17, 1.6D-01, r^2= 7.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.359898 1 O px 3 0.235321 1 O px
+ 11 0.228678 1 O px 21 0.182283 2 H s
+ 24 -0.182283 3 H s 20 0.158832 2 H s
+ 23 -0.158832 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.239483D-01 Symmetry=a1
+ MO Center= -8.2D-18, 2.8D-17, -1.6D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.366691 1 O pz 9 0.362993 1 O pz
+ 10 -0.341101 1 O s 5 0.259044 1 O pz
+ 6 -0.238438 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.432770D-01 Symmetry=b2
+ MO Center= 6.8D-17, 3.9D-21, -5.5D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498189 1 O py 8 0.422822 1 O py
+ 4 0.303785 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.617712D-02 Symmetry=a1
+ MO Center= -8.0D-15, -4.2D-17, 6.8D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.893108 1 O s 22 -0.732155 2 H s
+ 25 -0.732155 3 H s 13 0.287127 1 O pz
+ 6 0.197408 1 O s 9 0.180042 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.276359D-02 Symmetry=b1
+ MO Center= 9.0D-15, -6.8D-18, 6.3D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.327419 2 H s 25 -1.327419 3 H s
+ 11 -0.575945 1 O px 7 -0.237760 1 O px
+ 3 -0.175113 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.504070D-01 Symmetry=b1
+ MO Center= 3.5D-15, -5.3D-18, 1.8D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.328908 2 H s 24 -1.328908 3 H s
+ 22 -1.052430 2 H s 25 1.052430 3 H s
+ 11 -0.849570 1 O px 7 -0.195372 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.919035D-01 Symmetry=a1
+ MO Center= -3.8D-15, -2.4D-17, 5.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.574277 2 H s 24 1.574277 3 H s
+ 10 -0.923745 1 O s 13 -0.804144 1 O pz
+ 22 -0.727763 2 H s 25 -0.727763 3 H s
+ 9 -0.216136 1 O pz 6 -0.159278 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.368368D-01 Symmetry=b2
+ MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120990 1 O py 8 -0.805406 1 O py
+ 4 -0.273309 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.526955D-01 Symmetry=a1
+ MO Center= 7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.416773 1 O pz 9 -0.779645 1 O pz
+ 21 -0.413770 2 H s 24 -0.413770 3 H s
+ 10 0.287178 1 O s 5 -0.246543 1 O pz
+ 6 0.212840 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.662519D-01 Symmetry=b1
+ MO Center= -5.9D-17, 3.2D-31, -9.1D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.762563 1 O px 7 -0.837224 1 O px
+ 22 -0.774417 2 H s 25 0.774417 3 H s
+ 21 -0.277954 2 H s 24 0.277954 3 H s
+ 3 -0.256386 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.033844D+00 Symmetry=a1
+ MO Center= -5.8D-16, -2.0D-21, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.124610 1 O s 6 -1.439072 1 O s
+ 13 0.897048 1 O pz 21 -0.741052 2 H s
+ 24 -0.741052 3 H s 22 -0.368911 2 H s
+ 25 -0.368911 3 H s 14 -0.253810 1 O dxx
+ 19 -0.216989 1 O dzz 17 -0.179254 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.993161D+00 Symmetry=b1
+ MO Center= 5.0D-15, -2.4D-17, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.646926 2 H s 24 -1.646926 3 H s
+ 20 -0.904310 2 H s 23 0.904310 3 H s
+ 22 -0.793014 2 H s 25 0.793014 3 H s
+ 16 -0.709754 1 O dxz 11 -0.432786 1 O px
+ 3 0.157395 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.051346D+00 Symmetry=a1
+ MO Center= -6.8D-15, 9.1D-18, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.687543 2 H s 24 1.687543 3 H s
+ 20 -0.976448 2 H s 23 -0.976448 3 H s
+ 10 -0.650475 1 O s 22 -0.514130 2 H s
+ 25 -0.514130 3 H s 13 -0.493909 1 O pz
+ 14 -0.332983 1 O dxx 17 0.207865 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00153629
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.250665754918 0.000000000000 0.000000000000
+ 0.000000000000 6.391496542812 0.000000000000
+ 0.000000000000 0.000000000000 4.140830787894
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.887419 -0.057820 -0.057820 1.003058
+
+ 2 2 0 0 -3.213338 -3.661009 -3.661009 4.108680
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.458622 -2.729311 -2.729311 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.380088 -3.246196 -3.246196 2.112304
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.123954 0.000000 0.000000 0.005355
+ 2 H 1.433297 0.000000 0.997343 -0.007114 0.000000 -0.002678
+ 3 H -1.433297 0.000000 0.997343 0.007114 0.000000 -0.002678
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 1 -76.43609119 -6.7D-03 0.00725 0.00606 0.07309 0.14394 1.0
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96299 -0.00725
+ 2 Stretch 1 3 0.96299 -0.00725
+ 3 Bend 2 1 3 103.92643 -0.00219
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 1.0
+ Time prior to 1st pass: 1.0
+
+ Kinetic energy = 76.283049123314
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4360951811 -8.55D+01 7.11D-04 8.64D-04 1.0
+
+ Kinetic energy = 76.203573797121
+
+ d= 0,ls=0.0,diis 2 -76.4361246164 -2.94D-05 5.28D-04 6.74D-04 1.1
+
+ Kinetic energy = 76.277316544264
+
+ d= 0,ls=0.0,diis 3 -76.4361672026 -4.26D-05 1.83D-04 1.47D-04 1.1
+
+ Kinetic energy = 76.253201299014
+
+ d= 0,ls=0.0,diis 4 -76.4361787026 -1.15D-05 1.59D-05 7.92D-07 1.1
+
+ Kinetic energy = 76.254076602436
+
+ d= 0,ls=0.0,diis 5 -76.4361787618 -5.92D-08 1.53D-06 6.51D-09 1.2
+
+
+ Total DFT energy = -76.436178761780
+ One electron energy = -122.855090686315
+ Coulomb energy = 46.739242126155
+ Exchange energy = -9.021206541888
+ Correlation energy = -0.327799018772
+ Nuclear repulsion energy = 9.028675359040
+
+ Numeric. integr. density = 10.000001325641
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886478D+01 Symmetry=a1
+ MO Center= -5.5D-18, 9.0D-21, -6.4D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552155 1 O s 2 0.467303 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.341773D-01 Symmetry=a1
+ MO Center= 4.4D-17, -1.6D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538778 1 O s 10 0.424697 1 O s
+ 2 -0.185656 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.766248D-01 Symmetry=b1
+ MO Center= 4.2D-17, -1.2D-17, 1.7D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358479 1 O px 3 0.234173 1 O px
+ 11 0.229520 1 O px 21 0.182915 2 H s
+ 24 -0.182915 3 H s 20 0.158076 2 H s
+ 23 -0.158076 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.209144D-01 Symmetry=a1
+ MO Center= 1.3D-17, 1.3D-17, -1.6D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.370031 1 O pz 9 0.363118 1 O pz
+ 10 -0.335615 1 O s 5 0.259392 1 O pz
+ 6 -0.235408 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.422224D-01 Symmetry=b2
+ MO Center= 5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498409 1 O py 8 0.422465 1 O py
+ 4 0.304028 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.379279D-02 Symmetry=a1
+ MO Center= 1.2D-14, -4.5D-17, 6.7D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.889799 1 O s 22 -0.724981 2 H s
+ 25 -0.724981 3 H s 13 0.293427 1 O pz
+ 6 0.199053 1 O s 9 0.182164 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 8.989835D-02 Symmetry=b1
+ MO Center= -1.1D-14, -2.5D-32, 6.3D-01, r^2= 3.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.294495 2 H s 25 -1.294495 3 H s
+ 11 -0.579545 1 O px 7 -0.241028 1 O px
+ 3 -0.177605 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.475741D-01 Symmetry=b1
+ MO Center= -8.9D-16, 0.0D+00, 1.8D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.316878 2 H s 24 -1.316878 3 H s
+ 22 -1.063674 2 H s 25 1.063674 3 H s
+ 11 -0.829783 1 O px 7 -0.195865 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.816205D-01 Symmetry=a1
+ MO Center= 7.6D-16, -1.7D-17, 5.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.528999 2 H s 24 1.528999 3 H s
+ 10 -0.845333 1 O s 13 -0.760275 1 O pz
+ 22 -0.737462 2 H s 25 -0.737462 3 H s
+ 9 -0.208456 1 O pz 6 -0.156254 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.371605D-01 Symmetry=b2
+ MO Center= 9.2D-18, 4.1D-21, -6.4D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120904 1 O py 8 -0.805352 1 O py
+ 4 -0.273429 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.531442D-01 Symmetry=a1
+ MO Center= 3.3D-16, 7.9D-18, -3.9D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.397752 1 O pz 9 -0.781592 1 O pz
+ 21 -0.396025 2 H s 24 -0.396025 3 H s
+ 10 0.255467 1 O s 5 -0.247883 1 O pz
+ 6 0.213101 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.655674D-01 Symmetry=b1
+ MO Center= 1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.772511 1 O px 7 -0.837334 1 O px
+ 22 -0.743467 2 H s 25 0.743467 3 H s
+ 21 -0.299552 2 H s 24 0.299552 3 H s
+ 3 -0.255877 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.031682D+00 Symmetry=a1
+ MO Center= -2.3D-15, 1.4D-17, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.073332 1 O s 6 -1.435587 1 O s
+ 13 0.867664 1 O pz 21 -0.719861 2 H s
+ 24 -0.719861 3 H s 22 -0.364989 2 H s
+ 25 -0.364989 3 H s 14 -0.252901 1 O dxx
+ 19 -0.215026 1 O dzz 17 -0.179878 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.004395D+00 Symmetry=b1
+ MO Center= -2.2D-16, -4.3D-32, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.639102 2 H s 24 -1.639102 3 H s
+ 20 -0.910294 2 H s 23 0.910294 3 H s
+ 22 -0.793884 2 H s 25 0.793884 3 H s
+ 16 -0.711930 1 O dxz 11 -0.416506 1 O px
+ 3 0.155995 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047148D+00 Symmetry=a1
+ MO Center= -7.8D-16, 8.7D-23, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.674277 2 H s 24 1.674277 3 H s
+ 20 -0.979012 2 H s 23 -0.979012 3 H s
+ 10 -0.597950 1 O s 22 -0.521277 2 H s
+ 25 -0.521277 3 H s 13 -0.466032 1 O pz
+ 14 -0.339017 1 O dxx 17 0.201063 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00344348
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.236885719831 0.000000000000 0.000000000000
+ 0.000000000000 6.555747211954 0.000000000000
+ 0.000000000000 0.000000000000 4.318861492123
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.878403 -0.070350 -0.070350 1.019102
+
+ 2 2 0 0 -3.157469 -3.721399 -3.721399 4.285329
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.476746 -2.738373 -2.738373 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.409719 -3.256475 -3.256475 2.103231
+
+
+ Parallel integral file used 1 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy= -76.436179 mode=downhill
+ new step= 0.63 predicted energy= -76.436223
+
+ --------
+ Step 2
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06484821
+ 2 H 1.0000 0.76867812 0.00000000 0.52739885
+ 3 H 1.0000 -0.76867812 0.00000000 0.52739885
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0695593670
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0129158389
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 1.2
+ Time prior to 1st pass: 1.2
+
+ Kinetic energy = 76.258198126760
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4362106235 -8.55D+01 2.59D-04 1.15D-04 1.2
+
+ Kinetic energy = 76.287179053749
+
+ d= 0,ls=0.0,diis 2 -76.4362145678 -3.94D-06 1.91D-04 8.97D-05 1.3
+
+ Kinetic energy = 76.260366413439
+
+ d= 0,ls=0.0,diis 3 -76.4362202618 -5.69D-06 6.62D-05 1.91D-05 1.3
+
+ Kinetic energy = 76.269064671577
+
+ d= 0,ls=0.0,diis 4 -76.4362217488 -1.49D-06 5.89D-06 1.07D-07 1.3
+
+ Kinetic energy = 76.268735968138
+
+ d= 0,ls=0.0,diis 5 -76.4362217568 -8.00D-09 5.74D-07 9.30D-10 1.4
+
+
+ Total DFT energy = -76.436221756789
+ One electron energy = -122.926349028256
+ Coulomb energy = 46.773570262931
+ Exchange energy = -9.025010380673
+ Correlation energy = -0.327991977832
+ Nuclear repulsion energy = 9.069559367041
+
+ Numeric. integr. density = 10.000000924994
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886435D+01 Symmetry=a1
+ MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467299 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363150D-01 Symmetry=a1
+ MO Center= 1.7D-17, 1.3D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538148 1 O s 10 0.423411 1 O s
+ 2 -0.185441 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.772398D-01 Symmetry=b1
+ MO Center= 1.4D-17, -7.3D-17, 1.7D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.359002 1 O px 3 0.234591 1 O px
+ 11 0.229205 1 O px 21 0.182677 2 H s
+ 24 -0.182677 3 H s 20 0.158356 2 H s
+ 23 -0.158356 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.220245D-01 Symmetry=a1
+ MO Center= 4.3D-17, 2.5D-17, -1.6D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.368837 1 O pz 9 0.363074 1 O pz
+ 10 -0.337584 1 O s 5 0.259265 1 O pz
+ 6 -0.236519 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.426083D-01 Symmetry=b2
+ MO Center= 2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498332 1 O py 8 0.422593 1 O py
+ 4 0.303939 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.468674D-02 Symmetry=a1
+ MO Center= -1.7D-16, 4.9D-24, 6.7D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891086 1 O s 22 -0.727683 2 H s
+ 25 -0.727683 3 H s 13 0.291155 1 O pz
+ 6 0.198443 1 O s 9 0.181388 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.095263D-02 Symmetry=b1
+ MO Center= -2.2D-16, -7.7D-34, 6.3D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306433 2 H s 25 -1.306433 3 H s
+ 11 -0.578249 1 O px 7 -0.239838 1 O px
+ 3 -0.176692 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.485904D-01 Symmetry=b1
+ MO Center= 0.0D+00, 2.8D-32, 1.8D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.321195 2 H s 24 -1.321195 3 H s
+ 22 -1.059613 2 H s 25 1.059613 3 H s
+ 11 -0.837026 1 O px 7 -0.195688 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.853738D-01 Symmetry=a1
+ MO Center= -5.7D-16, 1.7D-17, 5.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545379 2 H s 24 1.545379 3 H s
+ 10 -0.873686 1 O s 13 -0.776159 1 O pz
+ 22 -0.733872 2 H s 25 -0.733872 3 H s
+ 9 -0.211266 1 O pz 6 -0.157397 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370398D-01 Symmetry=b2
+ MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120934 1 O py 8 -0.805373 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.529857D-01 Symmetry=a1
+ MO Center= -2.9D-16, 7.1D-18, -4.0D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.404577 1 O pz 9 -0.780897 1 O pz
+ 21 -0.402396 2 H s 24 -0.402396 3 H s
+ 10 0.266757 1 O s 5 -0.247396 1 O pz
+ 6 0.213070 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.657953D-01 Symmetry=b1
+ MO Center= 4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.768876 1 O px 7 -0.837297 1 O px
+ 22 -0.754743 2 H s 25 0.754743 3 H s
+ 21 -0.291632 2 H s 24 0.291632 3 H s
+ 3 -0.256066 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032492D+00 Symmetry=a1
+ MO Center= 4.2D-16, -7.1D-19, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.091949 1 O s 6 -1.436869 1 O s
+ 13 0.878415 1 O pz 21 -0.727570 2 H s
+ 24 -0.727570 3 H s 22 -0.366403 2 H s
+ 25 -0.366403 3 H s 14 -0.253257 1 O dxx
+ 19 -0.215738 1 O dzz 17 -0.179651 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000213D+00 Symmetry=b1
+ MO Center= 3.9D-14, 3.7D-17, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.641899 2 H s 24 -1.641899 3 H s
+ 20 -0.908054 2 H s 23 0.908054 3 H s
+ 22 -0.793582 2 H s 25 0.793582 3 H s
+ 16 -0.711252 1 O dxz 11 -0.422459 1 O px
+ 3 0.156540 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.048505D+00 Symmetry=a1
+ MO Center= -3.8D-14, 9.1D-24, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679084 2 H s 24 1.679084 3 H s
+ 20 -0.978056 2 H s 23 -0.978056 3 H s
+ 10 -0.616955 1 O s 22 -0.518694 2 H s
+ 25 -0.518694 3 H s 13 -0.476132 1 O pz
+ 14 -0.336839 1 O dxx 17 0.203495 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00270809
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.242194125664 0.000000000000 0.000000000000
+ 0.000000000000 6.495257333379 0.000000000000
+ 0.000000000000 0.000000000000 4.253063207715
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.881756 -0.065580 -0.065580 1.012916
+
+ 2 2 0 0 -3.178109 -3.699075 -3.699075 4.220041
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.470115 -2.735057 -2.735057 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.398870 -3.252794 -3.252794 2.106719
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.122545 0.000000 0.000000 -0.000759
+ 2 H 1.452591 0.000000 0.996639 0.000052 0.000000 0.000380
+ 3 H -1.452591 0.000000 0.996639 -0.000052 0.000000 0.000380
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 2 -76.43622176 -1.3D-04 0.00027 0.00027 0.00914 0.01934 1.5
+ ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.97037 0.00027
+ 2 Stretch 1 3 0.97037 0.00027
+ 3 Bend 2 1 3 104.77331 -0.00026
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 1.5
+ Time prior to 1st pass: 1.5
+
+ Kinetic energy = 76.269244971828
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4362222033 -8.55D+01 9.53D-05 3.37D-06 1.5
+
+ Kinetic energy = 76.272078076846
+
+ d= 0,ls=0.0,diis 2 -76.4362225940 -3.91D-07 3.28D-05 1.59D-06 1.6
+
+ Kinetic energy = 76.267794817205
+
+ d= 0,ls=0.0,diis 3 -76.4362226556 -6.17D-08 1.30D-05 9.63D-07 1.6
+
+ Kinetic energy = 76.269675766810
+
+ d= 0,ls=0.0,diis 4 -76.4362227303 -7.47D-08 8.13D-07 1.68D-09 1.6
+
+
+ Total DFT energy = -76.436222730346
+ One electron energy = -122.932825886999
+ Coulomb energy = 46.777143343671
+ Exchange energy = -9.025350028114
+ Correlation energy = -0.328011571936
+ Nuclear repulsion energy = 9.072821413032
+
+ Numeric. integr. density = 10.000000948150
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
+ MO Center= 2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467298 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363247D-01 Symmetry=a1
+ MO Center= -3.1D-17, 3.5D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538187 1 O s 10 0.423352 1 O s
+ 2 -0.185453 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.776531D-01 Symmetry=b1
+ MO Center= 0.0D+00, -3.1D-35, 1.7D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358998 1 O px 3 0.234569 1 O px
+ 11 0.229000 1 O px 21 0.182584 2 H s
+ 24 -0.182584 3 H s 20 0.158442 2 H s
+ 23 -0.158442 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.216870D-01 Symmetry=a1
+ MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.369361 1 O pz 9 0.363237 1 O pz
+ 10 -0.337122 1 O s 5 0.259403 1 O pz
+ 6 -0.236218 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.425772D-01 Symmetry=b2
+ MO Center= 6.8D-17, 1.5D-21, -5.4D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498362 1 O py 8 0.422580 1 O py
+ 4 0.303920 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.481390D-02 Symmetry=a1
+ MO Center= 6.1D-16, 1.9D-17, 6.7D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891905 1 O s 22 -0.727985 2 H s
+ 25 -0.727985 3 H s 13 0.290735 1 O pz
+ 6 0.198594 1 O s 9 0.181075 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.106942D-02 Symmetry=b1
+ MO Center= -7.8D-16, -9.2D-33, 6.3D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306741 2 H s 25 -1.306741 3 H s
+ 11 -0.578097 1 O px 7 -0.239640 1 O px
+ 3 -0.176528 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.490911D-01 Symmetry=b1
+ MO Center= 5.4D-15, -2.9D-17, 1.8D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.323078 2 H s 24 -1.323078 3 H s
+ 22 -1.057732 2 H s 25 1.057732 3 H s
+ 11 -0.840216 1 O px 7 -0.196033 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.851863D-01 Symmetry=a1
+ MO Center= -6.3D-15, -8.5D-22, 5.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545091 2 H s 24 1.545091 3 H s
+ 10 -0.875283 1 O s 13 -0.775549 1 O pz
+ 22 -0.733239 2 H s 25 -0.733239 3 H s
+ 9 -0.210498 1 O pz 6 -0.157284 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370693D-01 Symmetry=b2
+ MO Center= 3.1D-19, 6.5D-22, -6.3D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120923 1 O py 8 -0.805396 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.528595D-01 Symmetry=a1
+ MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.403458 1 O pz 9 -0.781214 1 O pz
+ 21 -0.400737 2 H s 24 -0.400737 3 H s
+ 10 0.268184 1 O s 5 -0.247600 1 O pz
+ 6 0.211486 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.658656D-01 Symmetry=b1
+ MO Center= 5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.770499 1 O px 7 -0.837371 1 O px
+ 22 -0.754789 2 H s 25 0.754789 3 H s
+ 21 -0.292511 2 H s 24 0.292511 3 H s
+ 3 -0.256025 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032415D+00 Symmetry=a1
+ MO Center= 5.8D-16, -1.2D-17, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.090960 1 O s 6 -1.437073 1 O s
+ 13 0.874308 1 O pz 21 -0.724870 2 H s
+ 24 -0.724870 3 H s 22 -0.367535 2 H s
+ 25 -0.367535 3 H s 14 -0.253314 1 O dxx
+ 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
+ MO Center= -1.9D-14, 1.1D-17, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.642070 2 H s 24 -1.642070 3 H s
+ 20 -0.907926 2 H s 23 0.907926 3 H s
+ 22 -0.792821 2 H s 25 0.792821 3 H s
+ 16 -0.711183 1 O dxz 11 -0.423992 1 O px
+ 3 0.156905 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
+ MO Center= 1.8D-14, 2.4D-22, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679273 2 H s 24 1.679273 3 H s
+ 20 -0.977675 2 H s 23 -0.977675 3 H s
+ 10 -0.618732 1 O s 22 -0.518399 2 H s
+ 25 -0.518399 3 H s 13 -0.475912 1 O pz
+ 14 -0.337735 1 O dxx 17 0.203346 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00415300
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770022548 0.000000000000 0.000000000000
+ 0.000000000000 6.491112067909 0.000000000000
+ 0.000000000000 0.000000000000 4.259342045361
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.880768 -0.072151 -0.072151 1.025071
+
+ 2 2 0 0 -3.172559 -3.699415 -3.699415 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.469619 -2.734809 -2.734809 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.400194 -3.250036 -3.250036 2.099879
+
+
+ Parallel integral file used 1 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -76.436223 mode=accept
+ new step= 1.00 predicted energy= -76.436223
+
+ --------
+ Step 3
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06392934
+ 2 H 1.0000 0.76924532 0.00000000 0.52693942
+ 3 H 1.0000 -0.76924532 0.00000000 0.52693942
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214130
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0250706909
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+
+ The DFT is already converged
+
+ Total DFT energy = -76.436222730346
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.120809 0.000000 0.000000 -0.000037
+ 2 H 1.453663 0.000000 0.995771 0.000006 0.000000 0.000018
+ 3 H -1.453663 0.000000 0.995771 -0.000006 0.000000 0.000018
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96998 0.00002
+ 2 Stretch 1 3 0.96998 0.00002
+ 3 Bend 2 1 3 104.94320 -0.00001
+
+
+ ----------------------
+ Optimization converged
+ ----------------------
+
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96998 0.00002
+ 2 Stretch 1 3 0.96998 0.00002
+ 3 Bend 2 1 3 104.94320 -0.00001
+
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06392934
+ 2 H 1.0000 0.76924532 0.00000000 0.52693942
+ 3 H 1.0000 -0.76924532 0.00000000 0.52693942
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214130
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0250706909
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ Final and change from initial internal coordinates
+ --------------------------------------------------
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Change
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96998 -0.03002
+ 2 Stretch 1 3 0.96998 -0.03002
+ 3 Bend 2 1 3 104.94320 14.94320
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+
+ Task times cpu: 1.7s wall: 1.8s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 1042 1042 5.00e+04 7390 1.00e+04 0 0 2706
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
+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: 195000 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 25 55
+ current total bytes 0 0
+ maximum total bytes 2636216 22510904
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 1.7s wall: 1.8s
diff --git a/test/examples/single_point/input.b b/test/examples/single_point/input.b
new file mode 100644
index 0000000000000000000000000000000000000000..489efd01927811b3e7d9c26683d516910d8d8726
Binary files /dev/null and b/test/examples/single_point/input.b differ
diff --git a/test/examples/single_point/input.b^-1 b/test/examples/single_point/input.b^-1
new file mode 100644
index 0000000000000000000000000000000000000000..cb2eef4ba82f144408c4c4be2a3e263a4bcfa8b0
Binary files /dev/null and b/test/examples/single_point/input.b^-1 differ
diff --git a/test/examples/single_point/input.c b/test/examples/single_point/input.c
new file mode 100644
index 0000000000000000000000000000000000000000..9018360d65a49dda333511f8531383512fceb991
Binary files /dev/null and b/test/examples/single_point/input.c differ
diff --git a/test/examples/single_point/input.db b/test/examples/single_point/input.db
new file mode 100644
index 0000000000000000000000000000000000000000..6d3bd6ca35efda2413e1466b5eaf827d3ec51cb6
Binary files /dev/null and b/test/examples/single_point/input.db differ
diff --git a/test/examples/single_point/input.gridpts.0 b/test/examples/single_point/input.gridpts.0
new file mode 100644
index 0000000000000000000000000000000000000000..2784a14b884d07b6fb3244a3794af0c732c0c59d
Binary files /dev/null and b/test/examples/single_point/input.gridpts.0 differ
diff --git a/test/examples/single_point/input.movecs b/test/examples/single_point/input.movecs
new file mode 100644
index 0000000000000000000000000000000000000000..f5411a20c59acb0cd94f268c9289c5e96316f607
Binary files /dev/null and b/test/examples/single_point/input.movecs differ
diff --git a/test/examples/single_point/input.nw b/test/examples/single_point/input.nw
new file mode 100644
index 0000000000000000000000000000000000000000..56c0c479c443275257716d9812f8b20159ff540c
--- /dev/null
+++ b/test/examples/single_point/input.nw
@@ -0,0 +1,18 @@
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.00000000 0.00000000 -0.06392934
+ H 0.76924532 0.00000000 0.52693942
+ H -0.76924532 0.00000000 0.52693942
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft energy
diff --git a/test/examples/single_point/input.p b/test/examples/single_point/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
Binary files /dev/null and b/test/examples/single_point/input.p differ
diff --git a/test/examples/single_point/input.zmat b/test/examples/single_point/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
Binary files /dev/null and b/test/examples/single_point/input.zmat differ
diff --git a/test/examples/single_point/output.out b/test/examples/single_point/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..1fc5f1a9980a4011bc906c8658bd3d9e26e47bc8
--- /dev/null
+++ b/test/examples/single_point/output.out
@@ -0,0 +1,684 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.00000000 0.00000000 -0.06392934
+ H 0.76924532 0.00000000 0.52693942
+ H -0.76924532 0.00000000 0.52693942
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft energy
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ 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 = lenovo700
+ program = nwchem
+ date = Wed Aug 17 11:48:53 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107198 doubles = 100.0 Mbytes
+ stack = 13107195 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428793 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222098
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184429
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777694
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.2
+
+ Kinetic energy = 74.659457405067
+
+ d= 0,ls=0.0,diis 2 -76.3666732282 2.50D-02 1.73D-02 7.89D-01 0.2
+
+ Kinetic energy = 76.615658879436
+
+ d= 0,ls=0.0,diis 3 -76.4341314252 -6.75D-02 2.25D-03 2.89D-02 0.2
+
+ Kinetic energy = 76.266315796292
+
+ d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.3
+
+ Kinetic energy = 76.272854580222
+
+ d= 0,ls=0.0,diis 5 -76.4362223482 -1.71D-05 3.50D-05 3.85D-06 0.3
+
+ Kinetic energy = 76.269639449749
+
+ d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
+
+
+ Total DFT energy = -76.436222730188
+ One electron energy = -122.932791189737
+ Coulomb energy = 46.777104445041
+ Exchange energy = -9.025345841743
+ Correlation energy = -0.328011552453
+ Nuclear repulsion energy = 9.072821408703
+
+ d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
+
+ Numeric. integr. density = 10.000000948145
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
+ MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467298 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1
+ MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538187 1 O s 10 0.423352 1 O s
+ 2 -0.185453 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1
+ MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358998 1 O px 3 0.234569 1 O px
+ 11 0.229000 1 O px 21 0.182584 2 H s
+ 24 -0.182584 3 H s 20 0.158442 2 H s
+ 23 -0.158442 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1
+ MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.369361 1 O pz 9 0.363237 1 O pz
+ 10 -0.337123 1 O s 5 0.259403 1 O pz
+ 6 -0.236218 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2
+ MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498362 1 O py 8 0.422580 1 O py
+ 4 0.303919 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1
+ MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891905 1 O s 22 -0.727985 2 H s
+ 25 -0.727985 3 H s 13 0.290735 1 O pz
+ 6 0.198594 1 O s 9 0.181075 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1
+ MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306742 2 H s 25 -1.306742 3 H s
+ 11 -0.578097 1 O px 7 -0.239639 1 O px
+ 3 -0.176528 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1
+ MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.323078 2 H s 24 -1.323078 3 H s
+ 22 -1.057731 2 H s 25 1.057731 3 H s
+ 11 -0.840217 1 O px 7 -0.196033 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1
+ MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545092 2 H s 24 1.545092 3 H s
+ 10 -0.875284 1 O s 13 -0.775550 1 O pz
+ 22 -0.733239 2 H s 25 -0.733239 3 H s
+ 9 -0.210498 1 O pz 6 -0.157284 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2
+ MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120923 1 O py 8 -0.805396 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1
+ MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.403458 1 O pz 9 -0.781215 1 O pz
+ 21 -0.400737 2 H s 24 -0.400737 3 H s
+ 10 0.268186 1 O s 5 -0.247600 1 O pz
+ 6 0.211485 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1
+ MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.770498 1 O px 7 -0.837371 1 O px
+ 22 -0.754789 2 H s 25 0.754789 3 H s
+ 21 -0.292510 2 H s 24 0.292510 3 H s
+ 3 -0.256025 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1
+ MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.090960 1 O s 6 -1.437073 1 O s
+ 13 0.874308 1 O pz 21 -0.724870 2 H s
+ 24 -0.724870 3 H s 22 -0.367535 2 H s
+ 25 -0.367535 3 H s 14 -0.253314 1 O dxx
+ 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
+ MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.642070 2 H s 24 -1.642070 3 H s
+ 20 -0.907926 2 H s 23 0.907926 3 H s
+ 22 -0.792821 2 H s 25 0.792821 3 H s
+ 16 -0.711182 1 O dxz 11 -0.423992 1 O px
+ 3 0.156905 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
+ MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679273 2 H s 24 1.679273 3 H s
+ 20 -0.977675 2 H s 23 -0.977675 3 H s
+ 10 -0.618732 1 O s 22 -0.518399 2 H s
+ 25 -0.518399 3 H s 13 -0.475912 1 O pz
+ 14 -0.337734 1 O dxx 17 0.203345 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.880766 0.440383 0.440383 0.000000
+
+ 2 2 0 0 -3.172567 -3.699419 -3.699419 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.469623 -2.734811 -2.734811 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.580769 -3.287785 -3.287785 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4676 1385 1896 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.53e+05 1.54e+06 0.00e+00 0.00e+00 3.30e+03
+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: 195000 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 24 55
+ current total bytes 0 0
+ maximum total bytes 2636024 22510904
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
diff --git a/test/unittests/README.md b/test/unittests/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..550be2b7a0711f971e5cc927234a6c4b44181aff
--- /dev/null
+++ b/test/unittests/README.md
@@ -0,0 +1,6 @@
+# Unit tests
+This directory contains unit tests to evaluate the correctness of the parser in
+a systematic way. Ideally each parsed metainfo should have at least one unit
+test, and if the resulting values are predetermined, the available values
+should all be tested individually. Also certain scenarios that should produce a
+parsing error should be tested.
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.b b/test/unittests/nwchem_6.6/dft/energy/input.b
new file mode 100644
index 0000000000000000000000000000000000000000..489efd01927811b3e7d9c26683d516910d8d8726
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.b differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.b^-1 b/test/unittests/nwchem_6.6/dft/energy/input.b^-1
new file mode 100644
index 0000000000000000000000000000000000000000..cb2eef4ba82f144408c4c4be2a3e263a4bcfa8b0
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.b^-1 differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.c b/test/unittests/nwchem_6.6/dft/energy/input.c
new file mode 100644
index 0000000000000000000000000000000000000000..9018360d65a49dda333511f8531383512fceb991
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.c differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.db b/test/unittests/nwchem_6.6/dft/energy/input.db
new file mode 100644
index 0000000000000000000000000000000000000000..6d3bd6ca35efda2413e1466b5eaf827d3ec51cb6
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.db differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.gridpts.0 b/test/unittests/nwchem_6.6/dft/energy/input.gridpts.0
new file mode 100644
index 0000000000000000000000000000000000000000..2784a14b884d07b6fb3244a3794af0c732c0c59d
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.gridpts.0 differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.movecs b/test/unittests/nwchem_6.6/dft/energy/input.movecs
new file mode 100644
index 0000000000000000000000000000000000000000..f5411a20c59acb0cd94f268c9289c5e96316f607
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.movecs differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.nw b/test/unittests/nwchem_6.6/dft/energy/input.nw
new file mode 100644
index 0000000000000000000000000000000000000000..56c0c479c443275257716d9812f8b20159ff540c
--- /dev/null
+++ b/test/unittests/nwchem_6.6/dft/energy/input.nw
@@ -0,0 +1,18 @@
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.00000000 0.00000000 -0.06392934
+ H 0.76924532 0.00000000 0.52693942
+ H -0.76924532 0.00000000 0.52693942
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft energy
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.p b/test/unittests/nwchem_6.6/dft/energy/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.p differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/input.zmat b/test/unittests/nwchem_6.6/dft/energy/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/energy/input.zmat differ
diff --git a/test/unittests/nwchem_6.6/dft/energy/output.out b/test/unittests/nwchem_6.6/dft/energy/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..1fc5f1a9980a4011bc906c8658bd3d9e26e47bc8
--- /dev/null
+++ b/test/unittests/nwchem_6.6/dft/energy/output.out
@@ -0,0 +1,684 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.00000000 0.00000000 -0.06392934
+ H 0.76924532 0.00000000 0.52693942
+ H -0.76924532 0.00000000 0.52693942
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft energy
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ 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 = lenovo700
+ program = nwchem
+ date = Wed Aug 17 11:48:53 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107198 doubles = 100.0 Mbytes
+ stack = 13107195 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428793 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222098
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184429
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777694
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.2
+
+ Kinetic energy = 74.659457405067
+
+ d= 0,ls=0.0,diis 2 -76.3666732282 2.50D-02 1.73D-02 7.89D-01 0.2
+
+ Kinetic energy = 76.615658879436
+
+ d= 0,ls=0.0,diis 3 -76.4341314252 -6.75D-02 2.25D-03 2.89D-02 0.2
+
+ Kinetic energy = 76.266315796292
+
+ d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.3
+
+ Kinetic energy = 76.272854580222
+
+ d= 0,ls=0.0,diis 5 -76.4362223482 -1.71D-05 3.50D-05 3.85D-06 0.3
+
+ Kinetic energy = 76.269639449749
+
+ d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
+
+
+ Total DFT energy = -76.436222730188
+ One electron energy = -122.932791189737
+ Coulomb energy = 46.777104445041
+ Exchange energy = -9.025345841743
+ Correlation energy = -0.328011552453
+ Nuclear repulsion energy = 9.072821408703
+
+ d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.4
+
+ Numeric. integr. density = 10.000000948145
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
+ MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467298 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1
+ MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538187 1 O s 10 0.423352 1 O s
+ 2 -0.185453 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1
+ MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358998 1 O px 3 0.234569 1 O px
+ 11 0.229000 1 O px 21 0.182584 2 H s
+ 24 -0.182584 3 H s 20 0.158442 2 H s
+ 23 -0.158442 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1
+ MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.369361 1 O pz 9 0.363237 1 O pz
+ 10 -0.337123 1 O s 5 0.259403 1 O pz
+ 6 -0.236218 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2
+ MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498362 1 O py 8 0.422580 1 O py
+ 4 0.303919 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1
+ MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891905 1 O s 22 -0.727985 2 H s
+ 25 -0.727985 3 H s 13 0.290735 1 O pz
+ 6 0.198594 1 O s 9 0.181075 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1
+ MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306742 2 H s 25 -1.306742 3 H s
+ 11 -0.578097 1 O px 7 -0.239639 1 O px
+ 3 -0.176528 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1
+ MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.323078 2 H s 24 -1.323078 3 H s
+ 22 -1.057731 2 H s 25 1.057731 3 H s
+ 11 -0.840217 1 O px 7 -0.196033 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1
+ MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545092 2 H s 24 1.545092 3 H s
+ 10 -0.875284 1 O s 13 -0.775550 1 O pz
+ 22 -0.733239 2 H s 25 -0.733239 3 H s
+ 9 -0.210498 1 O pz 6 -0.157284 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2
+ MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120923 1 O py 8 -0.805396 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1
+ MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.403458 1 O pz 9 -0.781215 1 O pz
+ 21 -0.400737 2 H s 24 -0.400737 3 H s
+ 10 0.268186 1 O s 5 -0.247600 1 O pz
+ 6 0.211485 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1
+ MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.770498 1 O px 7 -0.837371 1 O px
+ 22 -0.754789 2 H s 25 0.754789 3 H s
+ 21 -0.292510 2 H s 24 0.292510 3 H s
+ 3 -0.256025 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1
+ MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.090960 1 O s 6 -1.437073 1 O s
+ 13 0.874308 1 O pz 21 -0.724870 2 H s
+ 24 -0.724870 3 H s 22 -0.367535 2 H s
+ 25 -0.367535 3 H s 14 -0.253314 1 O dxx
+ 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
+ MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.642070 2 H s 24 -1.642070 3 H s
+ 20 -0.907926 2 H s 23 0.907926 3 H s
+ 22 -0.792821 2 H s 25 0.792821 3 H s
+ 16 -0.711182 1 O dxz 11 -0.423992 1 O px
+ 3 0.156905 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
+ MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679273 2 H s 24 1.679273 3 H s
+ 20 -0.977675 2 H s 23 -0.977675 3 H s
+ 10 -0.618732 1 O s 22 -0.518399 2 H s
+ 25 -0.518399 3 H s 13 -0.475912 1 O pz
+ 14 -0.337734 1 O dxx 17 0.203345 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.880766 0.440383 0.440383 0.000000
+
+ 2 2 0 0 -3.172567 -3.699419 -3.699419 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.469623 -2.734811 -2.734811 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.580769 -3.287785 -3.287785 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ Task times cpu: 0.3s wall: 0.3s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 188 188 4676 1385 1896 0 0 413
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 2.95e+06 9.53e+05 1.54e+06 0.00e+00 0.00e+00 3.30e+03
+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: 195000 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 24 55
+ current total bytes 0 0
+ maximum total bytes 2636024 22510904
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.3s wall: 0.3s
diff --git a/test/unittests/nwchem_6.6/dft/force/input.b b/test/unittests/nwchem_6.6/dft/force/input.b
new file mode 100644
index 0000000000000000000000000000000000000000..489efd01927811b3e7d9c26683d516910d8d8726
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.b differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.b^-1 b/test/unittests/nwchem_6.6/dft/force/input.b^-1
new file mode 100644
index 0000000000000000000000000000000000000000..cb2eef4ba82f144408c4c4be2a3e263a4bcfa8b0
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.b^-1 differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.c b/test/unittests/nwchem_6.6/dft/force/input.c
new file mode 100644
index 0000000000000000000000000000000000000000..9018360d65a49dda333511f8531383512fceb991
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.c differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.db b/test/unittests/nwchem_6.6/dft/force/input.db
new file mode 100644
index 0000000000000000000000000000000000000000..fcae848aacc0a5a9731d01ab6c849118721d6a7a
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.db differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.gridpts.0 b/test/unittests/nwchem_6.6/dft/force/input.gridpts.0
new file mode 100644
index 0000000000000000000000000000000000000000..2784a14b884d07b6fb3244a3794af0c732c0c59d
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.gridpts.0 differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.movecs b/test/unittests/nwchem_6.6/dft/force/input.movecs
new file mode 100644
index 0000000000000000000000000000000000000000..9cc91324575cd01737f2901da7b7dac7ab95c52a
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.movecs differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.nw b/test/unittests/nwchem_6.6/dft/force/input.nw
new file mode 100644
index 0000000000000000000000000000000000000000..19f35ea987bed6923d42784fb69dedce9a589832
--- /dev/null
+++ b/test/unittests/nwchem_6.6/dft/force/input.nw
@@ -0,0 +1,18 @@
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.00000000 0.00000000 -0.06392934
+ H 0.76924532 0.00000000 0.52693942
+ H -0.76924532 0.00000000 0.52693942
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft gradient
diff --git a/test/unittests/nwchem_6.6/dft/force/input.p b/test/unittests/nwchem_6.6/dft/force/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..9c6e6abd7b8b531a0fc326b81f1070c6db3308df
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.p differ
diff --git a/test/unittests/nwchem_6.6/dft/force/input.zmat b/test/unittests/nwchem_6.6/dft/force/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..328dcace281d00a0511de31321f367da587369b4
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/force/input.zmat differ
diff --git a/test/unittests/nwchem_6.6/dft/force/output.out b/test/unittests/nwchem_6.6/dft/force/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..182b28d07b00f7966d5002723f5ee334ddc90a8e
--- /dev/null
+++ b/test/unittests/nwchem_6.6/dft/force/output.out
@@ -0,0 +1,773 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.00000000 0.00000000 -0.06392934
+ H 0.76924532 0.00000000 0.52693942
+ H -0.76924532 0.00000000 0.52693942
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft gradient
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ 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 = lenovo700
+ program = nwchem
+ date = Fri Aug 19 10:18:16 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107200 doubles = 100.0 Mbytes
+ stack = 13107197 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428797 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.11817375
+ 2 H 1.0000 0.76924532 0.00000000 0.47269501
+ 3 H 1.0000 -0.76924532 0.00000000 0.47269501
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214087
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 0.96998
+ 2 Stretch 1 3 0.96998
+ 3 Bend 2 1 3 104.94320
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.11817375
+ H 0.76924532 0.00000000 0.47269501
+ H -0.76924532 0.00000000 0.47269501
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.913869
+ 1-e energy = -121.577764
+ 2-e energy = 36.591074
+ HOMO = -0.469512
+ LUMO = 0.068941
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.830992466928
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 221881
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1183274
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777696
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3916403957 -8.55D+01 2.98D-02 4.75D-01 0.1
+
+ Kinetic energy = 74.659457405067
+
+ d= 0,ls=0.0,diis 2 -76.3666732282 2.50D-02 1.73D-02 7.89D-01 0.2
+
+ Kinetic energy = 76.615658879436
+
+ d= 0,ls=0.0,diis 3 -76.4341314252 -6.75D-02 2.25D-03 2.89D-02 0.2
+
+ Kinetic energy = 76.266315796292
+
+ d= 0,ls=0.0,diis 4 -76.4362052489 -2.07D-03 2.62D-04 2.32D-04 0.2
+
+ Kinetic energy = 76.272854580222
+
+ d= 0,ls=0.0,diis 5 -76.4362223482 -1.71D-05 3.50D-05 3.85D-06 0.3
+
+ Kinetic energy = 76.269639449749
+
+ d= 0,ls=0.0,diis 6 -76.4362227302 -3.82D-07 7.36D-07 4.65D-09 0.3
+
+
+ Total DFT energy = -76.436222730188
+ One electron energy = -122.932791189737
+ Coulomb energy = 46.777104445041
+ Exchange energy = -9.025345841743
+ Correlation energy = -0.328011552453
+ Nuclear repulsion energy = 9.072821408703
+
+ Numeric. integr. density = 10.000000948145
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
+ MO Center= 7.4D-18, -1.2D-19, -1.2D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467298 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363236D-01 Symmetry=a1
+ MO Center= -3.7D-17, 1.5D-17, 9.4D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538187 1 O s 10 0.423352 1 O s
+ 2 -0.185453 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.776522D-01 Symmetry=b1
+ MO Center= 1.5D-16, -2.1D-17, 1.1D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358998 1 O px 3 0.234569 1 O px
+ 11 0.229000 1 O px 21 0.182584 2 H s
+ 24 -0.182584 3 H s 20 0.158442 2 H s
+ 23 -0.158442 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.216857D-01 Symmetry=a1
+ MO Center= 1.8D-17, -5.2D-17, -2.1D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.369361 1 O pz 9 0.363237 1 O pz
+ 10 -0.337123 1 O s 5 0.259403 1 O pz
+ 6 -0.236218 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.425760D-01 Symmetry=b2
+ MO Center= 3.6D-18, 1.7D-20, -1.1D-01, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498362 1 O py 8 0.422580 1 O py
+ 4 0.303919 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.481420D-02 Symmetry=a1
+ MO Center= -5.6D-17, -2.1D-21, 6.2D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891905 1 O s 22 -0.727985 2 H s
+ 25 -0.727985 3 H s 13 0.290735 1 O pz
+ 6 0.198594 1 O s 9 0.181075 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.106974D-02 Symmetry=b1
+ MO Center= -4.4D-16, 6.2D-33, 5.7D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306742 2 H s 25 -1.306742 3 H s
+ 11 -0.578097 1 O px 7 -0.239639 1 O px
+ 3 -0.176528 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.490916D-01 Symmetry=b1
+ MO Center= 1.7D-16, 6.2D-33, 1.3D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.323078 2 H s 24 -1.323078 3 H s
+ 22 -1.057731 2 H s 25 1.057731 3 H s
+ 11 -0.840217 1 O px 7 -0.196033 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.851867D-01 Symmetry=a1
+ MO Center= 4.3D-16, -9.3D-21, 5.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545092 2 H s 24 1.545092 3 H s
+ 10 -0.875284 1 O s 13 -0.775550 1 O pz
+ 22 -0.733239 2 H s 25 -0.733239 3 H s
+ 9 -0.210498 1 O pz 6 -0.157284 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370703D-01 Symmetry=b2
+ MO Center= 4.4D-18, -6.1D-21, -1.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120923 1 O py 8 -0.805396 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.528604D-01 Symmetry=a1
+ MO Center= -5.9D-17, 7.8D-21, -4.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.403458 1 O pz 9 -0.781215 1 O pz
+ 21 -0.400737 2 H s 24 -0.400737 3 H s
+ 10 0.268186 1 O s 5 -0.247600 1 O pz
+ 6 0.211485 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.658664D-01 Symmetry=b1
+ MO Center= -1.5D-15, 6.1D-19, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.770498 1 O px 7 -0.837371 1 O px
+ 22 -0.754789 2 H s 25 0.754789 3 H s
+ 21 -0.292510 2 H s 24 0.292510 3 H s
+ 3 -0.256025 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032416D+00 Symmetry=a1
+ MO Center= 9.0D-16, -8.5D-18, 2.1D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.090960 1 O s 6 -1.437073 1 O s
+ 13 0.874308 1 O pz 21 -0.724870 2 H s
+ 24 -0.724870 3 H s 22 -0.367535 2 H s
+ 25 -0.367535 3 H s 14 -0.253314 1 O dxx
+ 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
+ MO Center= 1.7D-14, -1.4D-17, 3.9D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.642070 2 H s 24 -1.642070 3 H s
+ 20 -0.907926 2 H s 23 0.907926 3 H s
+ 22 -0.792821 2 H s 25 0.792821 3 H s
+ 16 -0.711182 1 O dxz 11 -0.423992 1 O px
+ 3 0.156905 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
+ MO Center= -1.7D-14, 5.8D-22, 4.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679273 2 H s 24 1.679273 3 H s
+ 20 -0.977675 2 H s 23 -0.977675 3 H s
+ 10 -0.618732 1 O s 22 -0.518399 2 H s
+ 25 -0.518399 3 H s 13 -0.475912 1 O pz
+ 14 -0.337734 1 O dxx 17 0.203345 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.09835407
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770005306 0.000000000000 0.000000000000
+ 0.000000000000 6.491112075258 0.000000000000
+ 0.000000000000 0.000000000000 4.259342069952
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.880766 0.440383 0.440383 0.000000
+
+ 2 2 0 0 -3.172567 -3.699419 -3.699419 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.469623 -2.734811 -2.734811 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.580769 -3.287785 -3.287785 1.994802
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.223316 0.000000 0.000000 -0.000037
+ 2 H 1.453663 0.000000 0.893264 0.000006 0.000000 0.000018
+ 3 H -1.453663 0.000000 0.893264 -0.000006 0.000000 0.000018
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Task times cpu: 0.4s wall: 0.4s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 210 210 1.11e+04 1477 1964 0 0 570
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 3.47e+06 9.88e+05 1.60e+06 0.00e+00 0.00e+00 4.56e+03
+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: 195000 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 24 55
+ current total bytes 0 0
+ maximum total bytes 2636008 22510920
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 0.4s wall: 0.4s
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.b b/test/unittests/nwchem_6.6/dft/geo_opt/input.b
new file mode 100644
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new file mode 100644
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diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.movecs b/test/unittests/nwchem_6.6/dft/geo_opt/input.movecs
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index 0000000000000000000000000000000000000000..89a84c136807ba36e7634bd06a4c8cca30a4273c
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/geo_opt/input.movecs differ
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.nw b/test/unittests/nwchem_6.6/dft/geo_opt/input.nw
new file mode 100644
index 0000000000000000000000000000000000000000..e316fb098a48efd99d0dbde6b464e1e085ab805e
--- /dev/null
+++ b/test/unittests/nwchem_6.6/dft/geo_opt/input.nw
@@ -0,0 +1,18 @@
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.0 0.0 0.0
+ H 0.0 0.0 1.0
+ H 0.0 1.0 0.0
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft optimize
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.p b/test/unittests/nwchem_6.6/dft/geo_opt/input.p
new file mode 100644
index 0000000000000000000000000000000000000000..b7adbd2a988f44b60e53ad7cafea53ee6cb350bd
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/geo_opt/input.p differ
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/input.zmat b/test/unittests/nwchem_6.6/dft/geo_opt/input.zmat
new file mode 100644
index 0000000000000000000000000000000000000000..3481c10ae48240816740058bf68e66c271a2d012
Binary files /dev/null and b/test/unittests/nwchem_6.6/dft/geo_opt/input.zmat differ
diff --git a/test/unittests/nwchem_6.6/dft/geo_opt/output.out b/test/unittests/nwchem_6.6/dft/geo_opt/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..0bc108f80f9732c2dd59b998901e1ac77f2cb7ce
--- /dev/null
+++ b/test/unittests/nwchem_6.6/dft/geo_opt/output.out
@@ -0,0 +1,3159 @@
+ argument 1 = input.nw
+
+
+
+============================== echo of input deck ==============================
+title "WATER 6-311G* meta-GGA XC geometry"
+echo
+geometry units angstroms
+ O 0.0 0.0 0.0
+ H 0.0 0.0 1.0
+ H 0.0 1.0 0.0
+end
+basis
+ H library 6-311G*
+ O library 6-311G*
+end
+dft
+ iterations 50
+ print kinetic_energy
+ xc xtpss03 ctpss03
+ decomp
+end
+task dft optimize
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 6.6
+ ------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2015
+ 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 = lenovo700
+ program = nwchem
+ date = Wed Aug 17 11:37:45 2016
+
+ compiled = Mon_Feb_15_08:24:17_2016
+ source = /build/nwchem-MF0R1k/nwchem-6.6+r27746
+ nwchem branch = 6.6
+ nwchem revision = 27746
+ ga revision = 10594
+ input = input.nw
+ prefix = input.
+ data base = ./input.db
+ status = startup
+ nproc = 1
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 13107198 doubles = 100.0 Mbytes
+ stack = 13107195 doubles = 100.0 Mbytes
+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
+ total = 52428793 doubles = 400.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+ ----------------------------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.14142136
+ 2 H 1.0000 0.70710678 0.00000000 0.56568542
+ 3 H 1.0000 -0.70710678 0.00000000 0.56568542
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 8.8410208052
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 2 1.00000
+ 2 Stretch 1 3 1.00000
+ 3 Bend 2 1 3 90.00000
+
+
+ XYZ format geometry
+ -------------------
+ 3
+ geometry
+ O 0.00000000 0.00000000 -0.14142136
+ H 0.70710678 0.00000000 0.56568542
+ H -0.70710678 0.00000000 0.56568542
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.88973 | 1.00000
+ 3 H | 1 O | 1.88973 | 1.00000
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 90.00
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+ library name resolved from: .nwchemrc
+ library file name is: </home/lauri/nwchem-6.6/src/basis/libraries/>
+
+ Basis "ao basis" -> "" (cartesian)
+ -----
+ H (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.38650000E+01 0.025494
+ 1 S 5.09479000E+00 0.190373
+ 1 S 1.15879000E+00 0.852161
+
+ 2 S 3.25840000E-01 1.000000
+
+ 3 S 1.02741000E-01 1.000000
+
+ O (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 8.58850000E+03 0.001895
+ 1 S 1.29723000E+03 0.014386
+ 1 S 2.99296000E+02 0.070732
+ 1 S 8.73771000E+01 0.240001
+ 1 S 2.56789000E+01 0.594797
+ 1 S 3.74004000E+00 0.280802
+
+ 2 S 4.21175000E+01 0.113889
+ 2 S 9.62837000E+00 0.920811
+ 2 S 2.85332000E+00 -0.003274
+
+ 3 P 4.21175000E+01 0.036511
+ 3 P 9.62837000E+00 0.237153
+ 3 P 2.85332000E+00 0.819702
+
+ 4 S 9.05661000E-01 1.000000
+
+ 5 P 9.05661000E-01 1.000000
+
+ 6 S 2.55611000E-01 1.000000
+
+ 7 P 2.55611000E-01 1.000000
+
+ 8 D 1.29200000E+00 1.000000
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+
+
+ NWChem Geometry Optimization
+ ----------------------------
+
+
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+ maximum gradient threshold (gmax) = 0.000450
+ rms gradient threshold (grms) = 0.000300
+ maximum cartesian step threshold (xmax) = 0.001800
+ rms cartesian step threshold (xrms) = 0.001200
+ fixed trust radius (trust) = 0.300000
+ maximum step size to saddle (sadstp) = 0.100000
+ energy precision (eprec) = 5.0D-06
+ maximum number of steps (nptopt) = 20
+ initial hessian option (inhess) = 0
+ line search option (linopt) = 1
+ hessian update option (modupd) = 1
+ saddle point option (modsad) = 0
+ initial eigen-mode to follow (moddir) = 0
+ initial variable to follow (vardir) = 0
+ follow first negative mode (firstneg) = T
+ apply conjugacy (opcg) = F
+ source of zmatrix = autoz
+
+
+ -------------------
+ Energy Minimization
+ -------------------
+
+
+ Names of Z-matrix variables
+ 1 2 3
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian
+ Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
+
+ --------
+ Step 0
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.14142136
+ 2 H 1.0000 0.70710678 0.00000000 0.56568542
+ 3 H 1.0000 -0.70710678 0.00000000 0.56568542
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 8.8410208052
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 6.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -75.77574266
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -75.874278
+ 1-e energy = -121.209917
+ 2-e energy = 36.494618
+ HOMO = -0.460992
+ LUMO = 0.060714
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.1
+ Time prior to 1st pass: 0.1
+
+ Kinetic energy = 76.717720506076
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222098
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184429
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.3783943639 -8.52D+01 3.59D-02 5.01D-01 0.2
+
+ Kinetic energy = 74.474080853784
+
+ d= 0,ls=0.0,diis 2 -76.3344301008 4.40D-02 2.14D-02 1.02D+00 0.2
+
+ Kinetic energy = 76.563499897623
+
+ d= 0,ls=0.0,diis 3 -76.4271723440 -9.27D-02 2.42D-03 3.10D-02 0.2
+
+ Kinetic energy = 76.195319300833
+
+ d= 0,ls=0.0,diis 4 -76.4293867273 -2.21D-03 4.22D-04 3.84D-04 0.3
+
+ Kinetic energy = 76.208234186846
+
+ d= 0,ls=0.0,diis 5 -76.4294179747 -3.12D-05 4.73D-05 6.17D-06 0.3
+
+ Kinetic energy = 76.204164606424
+
+ d= 0,ls=0.0,diis 6 -76.4294186114 -6.37D-07 1.12D-06 1.04D-08 0.3
+
+
+ Total DFT energy = -76.429418611381
+ One electron energy = -122.449124617482
+ Coulomb energy = 46.504206560460
+ Exchange energy = -8.998933786686
+ Correlation energy = -0.326587572885
+ Nuclear repulsion energy = 8.841020805213
+
+ Numeric. integr. density = 9.999999689633
+
+ Total iterative time = 0.3s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.887723D+01 Symmetry=a1
+ MO Center= 6.4D-18, 2.2D-19, -1.4D-01, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552160 1 O s 2 0.467343 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.378530D-01 Symmetry=a1
+ MO Center= 1.5D-16, -1.6D-17, 9.9D-02, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.534291 1 O s 10 0.423625 1 O s
+ 2 -0.184117 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.414436D-01 Symmetry=b1
+ MO Center= -1.9D-16, 7.9D-18, 1.2D-01, r^2= 8.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.361093 1 O px 11 0.248606 1 O px
+ 3 0.238019 1 O px 21 0.189897 2 H s
+ 24 -0.189897 3 H s 20 0.150238 2 H s
+ 23 -0.150238 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.526231D-01 Symmetry=a1
+ MO Center= 3.4D-17, -7.6D-34, -2.0D-01, r^2= 7.4D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 -0.377832 1 O s 9 0.349078 1 O pz
+ 13 0.319408 1 O pz 6 -0.260357 1 O s
+ 5 0.246884 1 O pz
+
+ Vector 5 Occ=2.000000D+00 E=-2.457410D-01 Symmetry=b2
+ MO Center= -8.8D-19, -4.6D-20, -1.3D-01, r^2= 6.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.495690 1 O py 8 0.423857 1 O py
+ 4 0.305438 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 3.057886D-03 Symmetry=a1
+ MO Center= -1.1D-15, 7.3D-17, 7.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.827228 1 O s 22 -0.698041 2 H s
+ 25 -0.698041 3 H s 13 0.325335 1 O pz
+ 9 0.207674 1 O pz 6 0.185721 1 O s
+
+ Vector 7 Occ=0.000000D+00 E= 8.109053D-02 Symmetry=b1
+ MO Center= 7.8D-16, 5.2D-18, 6.3D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.292663 2 H s 25 -1.292663 3 H s
+ 11 -0.583754 1 O px 7 -0.253734 1 O px
+ 3 -0.188574 1 O px 21 0.188169 2 H s
+ 24 -0.188169 3 H s
+
+ Vector 8 Occ=0.000000D+00 E= 3.151192D-01 Symmetry=b1
+ MO Center= -4.4D-16, 1.8D-18, 2.5D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 -1.241676 2 H s 25 1.241676 3 H s
+ 21 1.202708 2 H s 24 -1.202708 3 H s
+ 11 -0.601141 1 O px 7 -0.164174 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.899828D-01 Symmetry=a1
+ MO Center= 7.9D-16, 5.1D-17, 5.8D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.537143 2 H s 24 1.537143 3 H s
+ 13 -0.807604 1 O pz 22 -0.776504 2 H s
+ 25 -0.776504 3 H s 10 -0.736884 1 O s
+ 9 -0.271174 1 O pz 5 -0.157938 1 O pz
+ 6 -0.157305 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.343501D-01 Symmetry=b2
+ MO Center= -1.2D-18, -2.1D-21, -1.4D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.121928 1 O py 8 -0.803421 1 O py
+ 4 -0.273330 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.646430D-01 Symmetry=a1
+ MO Center= 1.4D-16, 3.2D-17, -6.2D-01, r^2= 1.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.474111 1 O pz 9 -0.747576 1 O pz
+ 21 -0.510630 2 H s 24 -0.510630 3 H s
+ 6 0.353161 1 O s 5 -0.227985 1 O pz
+
+ Vector 12 Occ=0.000000D+00 E= 8.610439D-01 Symmetry=b1
+ MO Center= -6.4D-16, -9.5D-20, -1.5D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.651352 1 O px 7 -0.830382 1 O px
+ 22 -0.765944 2 H s 25 0.765944 3 H s
+ 3 -0.259163 1 O px 21 -0.231208 2 H s
+ 24 0.231208 3 H s
+
+ Vector 13 Occ=0.000000D+00 E= 1.036645D+00 Symmetry=a1
+ MO Center= 8.3D-16, 1.3D-17, 2.5D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.135118 1 O s 6 -1.408504 1 O s
+ 13 1.226308 1 O pz 21 -0.933994 2 H s
+ 24 -0.933994 3 H s 22 -0.272524 2 H s
+ 25 -0.272524 3 H s 9 -0.258569 1 O pz
+ 14 -0.239882 1 O dxx 19 -0.234906 1 O dzz
+
+ Vector 14 Occ=0.000000D+00 E= 1.984319D+00 Symmetry=b1
+ MO Center= -2.1D-16, 2.5D-32, 4.8D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.653376 2 H s 24 -1.653376 3 H s
+ 20 -0.926353 2 H s 23 0.926353 3 H s
+ 22 -0.868221 2 H s 25 0.868221 3 H s
+ 16 -0.699162 1 O dxz 11 -0.310510 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.091544D+00 Symmetry=a1
+ MO Center= -1.2D-16, -3.5D-21, 5.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.631955 2 H s 24 1.631955 3 H s
+ 20 -0.997630 2 H s 23 -0.997630 3 H s
+ 22 -0.534556 2 H s 25 -0.534556 3 H s
+ 13 -0.470237 1 O pz 10 -0.454927 1 O s
+ 14 -0.240951 1 O dxx 17 0.217685 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11770266
+
+ moments of inertia (a.u.)
+ ------------------
+ 3.196225286295 0.000000000000 0.000000000000
+ 0.000000000000 6.795233176450 0.000000000000
+ 0.000000000000 0.000000000000 3.599007890155
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.953890 0.476945 0.476945 0.000000
+
+ 2 2 0 0 -3.691602 -3.631333 -3.631333 3.571064
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.504464 -2.752232 -2.752232 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.275822 -3.566337 -3.566337 2.856851
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 6.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.267248 0.000000 0.000000 -0.056081
+ 2 H 1.336238 0.000000 1.068990 -0.006520 0.000000 0.028040
+ 3 H -1.336238 0.000000 1.068990 0.006520 0.000000 0.028040
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 0 -76.42941861 0.0D+00 0.02444 0.01880 0.00000 0.00000 0.4
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 1.00000 0.01522
+ 2 Stretch 1 3 1.00000 0.01522
+ 3 Bend 2 1 3 90.00000 -0.02444
+
+ Restricting large step in mode 3 eval= 4.8D-02 step= 5.1D-01 new= 3.0D-01
+ Restricting overall step due to large component. alpha= 1.00
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.4
+ Time prior to 1st pass: 0.4
+
+ Kinetic energy = 76.224888867220
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4335254523 -8.55D+01 5.71D-03 1.11D-02 0.5
+
+ Kinetic energy = 76.410189861786
+
+ d= 0,ls=0.0,diis 2 -76.4347505400 -1.23D-03 1.98D-03 6.29D-03 0.5
+
+ Kinetic energy = 76.153862196243
+
+ d= 0,ls=0.0,diis 3 -76.4350567042 -3.06D-04 7.38D-04 3.01D-03 0.6
+
+ Kinetic energy = 76.258009373114
+
+ d= 0,ls=0.0,diis 4 -76.4352913238 -2.35D-04 4.28D-05 5.89D-06 0.6
+
+ Kinetic energy = 76.261987855622
+
+ d= 0,ls=0.0,diis 5 -76.4352918871 -5.63D-07 1.06D-06 3.44D-09 0.6
+
+
+ Total DFT energy = -76.435291887120
+ One electron energy = -122.837809492827
+ Coulomb energy = 46.717635011511
+ Exchange energy = -9.020290150285
+ Correlation energy = -0.327702033264
+ Nuclear repulsion energy = 9.032874777744
+
+ Numeric. integr. density = 9.999998749318
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886839D+01 Symmetry=a1
+ MO Center= -6.2D-19, -6.0D-20, -9.2D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552154 1 O s 2 0.467311 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.391500D-01 Symmetry=a1
+ MO Center= -1.6D-19, 1.4D-35, 1.3D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.536036 1 O s 10 0.422767 1 O s
+ 2 -0.184744 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.656301D-01 Symmetry=b1
+ MO Center= -2.1D-17, -1.4D-17, 1.5D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.360007 1 O px 3 0.235959 1 O px
+ 11 0.235156 1 O px 21 0.185064 2 H s
+ 24 -0.185064 3 H s 20 0.156094 2 H s
+ 23 -0.156094 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.336460D-01 Symmetry=a1
+ MO Center= 3.0D-17, 3.8D-34, -1.8D-01, r^2= 7.1D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 9 0.358216 1 O pz 10 -0.354312 1 O s
+ 13 0.350978 1 O pz 5 0.254973 1 O pz
+ 6 -0.246579 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.440609D-01 Symmetry=b2
+ MO Center= -4.6D-18, -8.6D-22, -8.1D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.497353 1 O py 8 0.423148 1 O py
+ 4 0.304365 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.194875D-02 Symmetry=a1
+ MO Center= -1.7D-15, 5.5D-17, 6.9D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.869428 1 O s 22 -0.721607 2 H s
+ 25 -0.721607 3 H s 13 0.300162 1 O pz
+ 6 0.193314 1 O s 9 0.189483 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 8.897537D-02 Symmetry=b1
+ MO Center= 1.6D-15, 8.3D-18, 6.3D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.315447 2 H s 25 -1.315447 3 H s
+ 11 -0.580415 1 O px 7 -0.243792 1 O px
+ 3 -0.180132 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.363894D-01 Symmetry=b1
+ MO Center= 2.2D-16, 3.9D-18, 2.0D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.277047 2 H s 24 -1.277047 3 H s
+ 22 -1.113120 2 H s 25 1.113120 3 H s
+ 11 -0.756672 1 O px 7 -0.185276 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.943975D-01 Symmetry=a1
+ MO Center= 1.0D-16, -2.2D-22, 5.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.570711 2 H s 24 1.570711 3 H s
+ 10 -0.861835 1 O s 13 -0.811821 1 O pz
+ 22 -0.747057 2 H s 25 -0.747057 3 H s
+ 9 -0.237618 1 O pz 6 -0.161102 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.360069D-01 Symmetry=b2
+ MO Center= -3.2D-18, -4.3D-21, -9.2D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.121303 1 O py 8 -0.804720 1 O py
+ 4 -0.273329 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.567592D-01 Symmetry=a1
+ MO Center= 2.2D-17, 5.0D-18, -4.8D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.445196 1 O pz 9 -0.769496 1 O pz
+ 21 -0.457693 2 H s 24 -0.457693 3 H s
+ 6 0.261025 1 O s 5 -0.240287 1 O pz
+ 10 0.234711 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.643527D-01 Symmetry=b1
+ MO Center= 1.3D-15, -6.0D-19, -1.1D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.720158 1 O px 7 -0.835036 1 O px
+ 22 -0.769873 2 H s 25 0.769873 3 H s
+ 3 -0.257443 1 O px 21 -0.258483 2 H s
+ 24 0.258483 3 H s
+
+ Vector 13 Occ=0.000000D+00 E= 1.035813D+00 Symmetry=a1
+ MO Center= -8.9D-16, -2.6D-18, 2.6D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.143680 1 O s 6 -1.431353 1 O s
+ 13 1.016882 1 O pz 21 -0.817331 2 H s
+ 24 -0.817331 3 H s 22 -0.334642 2 H s
+ 25 -0.334642 3 H s 14 -0.250919 1 O dxx
+ 19 -0.222775 1 O dzz 9 -0.201033 1 O pz
+
+ Vector 14 Occ=0.000000D+00 E= 1.987622D+00 Symmetry=b1
+ MO Center= -2.8D-16, 4.9D-32, 4.5D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.644286 2 H s 24 -1.644286 3 H s
+ 20 -0.910068 2 H s 23 0.910068 3 H s
+ 22 -0.817291 2 H s 25 0.817291 3 H s
+ 16 -0.709549 1 O dxz 11 -0.387110 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.067281D+00 Symmetry=a1
+ MO Center= 1.7D-16, -9.2D-23, 5.4D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.675284 2 H s 24 1.675284 3 H s
+ 20 -0.986367 2 H s 23 -0.986367 3 H s
+ 10 -0.586609 1 O s 22 -0.522988 2 H s
+ 25 -0.522988 3 H s 13 -0.492682 1 O pz
+ 14 -0.304859 1 O dxx 17 0.211572 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.04015001
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.562431654489 0.000000000000 0.000000000000
+ 0.000000000000 6.531347043594 0.000000000000
+ 0.000000000000 0.000000000000 3.968915389105
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.913431 0.130522 0.130522 0.652386
+
+ 2 2 0 0 -3.372974 -3.655537 -3.655537 3.938100
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.475194 -2.737597 -2.737597 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.344592 -3.338754 -3.338754 2.332915
+
+
+ Parallel integral file used 1 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-8.7D-03 hess= 2.8D-03 energy= -76.435292 mode=downhill
+ new step= 1.53 predicted energy= -76.436095
+
+ --------
+ Step 1
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06559340
+ 2 H 1.0000 0.75846814 0.00000000 0.52777145
+ 3 H 1.0000 -0.75846814 0.00000000 0.52777145
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.1410541682
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0030584333
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 0.7
+ Time prior to 1st pass: 0.7
+
+ Kinetic energy = 76.276527443972
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4356161296 -8.56D+01 2.91D-03 3.03D-03 0.7
+
+ Kinetic energy = 76.370020459937
+
+ d= 0,ls=0.0,diis 2 -76.4359552178 -3.39D-04 9.91D-04 1.60D-03 0.8
+
+ Kinetic energy = 76.238989207584
+
+ d= 0,ls=0.0,diis 3 -76.4360295808 -7.44D-05 3.75D-04 7.98D-04 0.8
+
+ Kinetic energy = 76.293067140943
+
+ d= 0,ls=0.0,diis 4 -76.4360910558 -6.15D-05 2.24D-05 1.44D-06 0.8
+
+ Kinetic energy = 76.295047473774
+
+ d= 0,ls=0.0,diis 5 -76.4360911945 -1.39D-07 5.98D-07 1.19D-09 0.9
+
+
+ Total DFT energy = -76.436091194526
+ One electron energy = -123.051171698386
+ Coulomb energy = 46.834078704526
+ Exchange energy = -9.031723952362
+ Correlation energy = -0.328328416551
+ Nuclear repulsion energy = 9.141054168247
+
+ Numeric. integr. density = 10.000000231088
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886357D+01 Symmetry=a1
+ MO Center= 1.5D-18, -2.2D-20, -6.5D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552149 1 O s 2 0.467292 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.400739D-01 Symmetry=a1
+ MO Center= -3.2D-17, 1.8D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.537054 1 O s 10 0.421132 1 O s
+ 2 -0.185067 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.782817D-01 Symmetry=b1
+ MO Center= 9.0D-17, -1.4D-17, 1.6D-01, r^2= 7.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.359898 1 O px 3 0.235321 1 O px
+ 11 0.228678 1 O px 21 0.182283 2 H s
+ 24 -0.182283 3 H s 20 0.158832 2 H s
+ 23 -0.158832 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.239483D-01 Symmetry=a1
+ MO Center= -8.2D-18, 2.8D-17, -1.6D-01, r^2= 6.9D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.366691 1 O pz 9 0.362993 1 O pz
+ 10 -0.341101 1 O s 5 0.259044 1 O pz
+ 6 -0.238438 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.432770D-01 Symmetry=b2
+ MO Center= 6.8D-17, 3.9D-21, -5.5D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498189 1 O py 8 0.422822 1 O py
+ 4 0.303785 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.617712D-02 Symmetry=a1
+ MO Center= -8.0D-15, -4.2D-17, 6.8D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.893108 1 O s 22 -0.732155 2 H s
+ 25 -0.732155 3 H s 13 0.287127 1 O pz
+ 6 0.197408 1 O s 9 0.180042 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.276359D-02 Symmetry=b1
+ MO Center= 9.0D-15, -6.8D-18, 6.3D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.327419 2 H s 25 -1.327419 3 H s
+ 11 -0.575945 1 O px 7 -0.237760 1 O px
+ 3 -0.175113 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.504070D-01 Symmetry=b1
+ MO Center= 3.5D-15, -5.3D-18, 1.8D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.328908 2 H s 24 -1.328908 3 H s
+ 22 -1.052430 2 H s 25 1.052430 3 H s
+ 11 -0.849570 1 O px 7 -0.195372 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.919035D-01 Symmetry=a1
+ MO Center= -3.8D-15, -2.4D-17, 5.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.574277 2 H s 24 1.574277 3 H s
+ 10 -0.923745 1 O s 13 -0.804144 1 O pz
+ 22 -0.727763 2 H s 25 -0.727763 3 H s
+ 9 -0.216136 1 O pz 6 -0.159278 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.368368D-01 Symmetry=b2
+ MO Center= -7.4D-18, -3.0D-22, -6.5D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120990 1 O py 8 -0.805406 1 O py
+ 4 -0.273309 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.526955D-01 Symmetry=a1
+ MO Center= 7.0D-17, -2.7D-17, -4.0D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.416773 1 O pz 9 -0.779645 1 O pz
+ 21 -0.413770 2 H s 24 -0.413770 3 H s
+ 10 0.287178 1 O s 5 -0.246543 1 O pz
+ 6 0.212840 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.662519D-01 Symmetry=b1
+ MO Center= -5.9D-17, 3.2D-31, -9.1D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.762563 1 O px 7 -0.837224 1 O px
+ 22 -0.774417 2 H s 25 0.774417 3 H s
+ 21 -0.277954 2 H s 24 0.277954 3 H s
+ 3 -0.256386 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.033844D+00 Symmetry=a1
+ MO Center= -5.8D-16, -2.0D-21, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.124610 1 O s 6 -1.439072 1 O s
+ 13 0.897048 1 O pz 21 -0.741052 2 H s
+ 24 -0.741052 3 H s 22 -0.368911 2 H s
+ 25 -0.368911 3 H s 14 -0.253810 1 O dxx
+ 19 -0.216989 1 O dzz 17 -0.179254 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 1.993161D+00 Symmetry=b1
+ MO Center= 5.0D-15, -2.4D-17, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.646926 2 H s 24 -1.646926 3 H s
+ 20 -0.904310 2 H s 23 0.904310 3 H s
+ 22 -0.793014 2 H s 25 0.793014 3 H s
+ 16 -0.709754 1 O dxz 11 -0.432786 1 O px
+ 3 0.157395 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.051346D+00 Symmetry=a1
+ MO Center= -6.8D-15, 9.1D-18, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.687543 2 H s 24 1.687543 3 H s
+ 20 -0.976448 2 H s 23 -0.976448 3 H s
+ 10 -0.650475 1 O s 22 -0.514130 2 H s
+ 25 -0.514130 3 H s 13 -0.493909 1 O pz
+ 14 -0.332983 1 O dxx 17 0.207865 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00153629
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.250665754918 0.000000000000 0.000000000000
+ 0.000000000000 6.391496542812 0.000000000000
+ 0.000000000000 0.000000000000 4.140830787894
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.887419 -0.057820 -0.057820 1.003058
+
+ 2 2 0 0 -3.213338 -3.661009 -3.661009 4.108680
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -5.458622 -2.729311 -2.729311 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.380088 -3.246196 -3.246196 2.112304
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.123954 0.000000 0.000000 0.005355
+ 2 H 1.433297 0.000000 0.997343 -0.007114 0.000000 -0.002678
+ 3 H -1.433297 0.000000 0.997343 0.007114 0.000000 -0.002678
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 1 -76.43609119 -6.7D-03 0.00725 0.00606 0.07309 0.14394 1.0
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96299 -0.00725
+ 2 Stretch 1 3 0.96299 -0.00725
+ 3 Bend 2 1 3 103.92643 -0.00219
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 1.0
+ Time prior to 1st pass: 1.0
+
+ Kinetic energy = 76.283049123314
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4360951811 -8.55D+01 7.11D-04 8.64D-04 1.0
+
+ Kinetic energy = 76.203573797121
+
+ d= 0,ls=0.0,diis 2 -76.4361246164 -2.94D-05 5.28D-04 6.74D-04 1.1
+
+ Kinetic energy = 76.277316544264
+
+ d= 0,ls=0.0,diis 3 -76.4361672026 -4.26D-05 1.83D-04 1.47D-04 1.1
+
+ Kinetic energy = 76.253201299014
+
+ d= 0,ls=0.0,diis 4 -76.4361787026 -1.15D-05 1.59D-05 7.92D-07 1.1
+
+ Kinetic energy = 76.254076602436
+
+ d= 0,ls=0.0,diis 5 -76.4361787618 -5.92D-08 1.53D-06 6.51D-09 1.2
+
+
+ Total DFT energy = -76.436178761780
+ One electron energy = -122.855090686315
+ Coulomb energy = 46.739242126155
+ Exchange energy = -9.021206541888
+ Correlation energy = -0.327799018772
+ Nuclear repulsion energy = 9.028675359040
+
+ Numeric. integr. density = 10.000001325641
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886478D+01 Symmetry=a1
+ MO Center= -5.5D-18, 9.0D-21, -6.4D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552155 1 O s 2 0.467303 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.341773D-01 Symmetry=a1
+ MO Center= 4.4D-17, -1.6D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538778 1 O s 10 0.424697 1 O s
+ 2 -0.185656 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.766248D-01 Symmetry=b1
+ MO Center= 4.2D-17, -1.2D-17, 1.7D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358479 1 O px 3 0.234173 1 O px
+ 11 0.229520 1 O px 21 0.182915 2 H s
+ 24 -0.182915 3 H s 20 0.158076 2 H s
+ 23 -0.158076 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.209144D-01 Symmetry=a1
+ MO Center= 1.3D-17, 1.3D-17, -1.6D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.370031 1 O pz 9 0.363118 1 O pz
+ 10 -0.335615 1 O s 5 0.259392 1 O pz
+ 6 -0.235408 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.422224D-01 Symmetry=b2
+ MO Center= 5.7D-17, -7.3D-22, -5.4D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498409 1 O py 8 0.422465 1 O py
+ 4 0.304028 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.379279D-02 Symmetry=a1
+ MO Center= 1.2D-14, -4.5D-17, 6.7D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.889799 1 O s 22 -0.724981 2 H s
+ 25 -0.724981 3 H s 13 0.293427 1 O pz
+ 6 0.199053 1 O s 9 0.182164 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 8.989835D-02 Symmetry=b1
+ MO Center= -1.1D-14, -2.5D-32, 6.3D-01, r^2= 3.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.294495 2 H s 25 -1.294495 3 H s
+ 11 -0.579545 1 O px 7 -0.241028 1 O px
+ 3 -0.177605 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.475741D-01 Symmetry=b1
+ MO Center= -8.9D-16, 0.0D+00, 1.8D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.316878 2 H s 24 -1.316878 3 H s
+ 22 -1.063674 2 H s 25 1.063674 3 H s
+ 11 -0.829783 1 O px 7 -0.195865 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.816205D-01 Symmetry=a1
+ MO Center= 7.6D-16, -1.7D-17, 5.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.528999 2 H s 24 1.528999 3 H s
+ 10 -0.845333 1 O s 13 -0.760275 1 O pz
+ 22 -0.737462 2 H s 25 -0.737462 3 H s
+ 9 -0.208456 1 O pz 6 -0.156254 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.371605D-01 Symmetry=b2
+ MO Center= 9.2D-18, 4.1D-21, -6.4D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120904 1 O py 8 -0.805352 1 O py
+ 4 -0.273429 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.531442D-01 Symmetry=a1
+ MO Center= 3.3D-16, 7.9D-18, -3.9D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.397752 1 O pz 9 -0.781592 1 O pz
+ 21 -0.396025 2 H s 24 -0.396025 3 H s
+ 10 0.255467 1 O s 5 -0.247883 1 O pz
+ 6 0.213101 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.655674D-01 Symmetry=b1
+ MO Center= 1.3D-15, -1.1D-18, -9.8D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.772511 1 O px 7 -0.837334 1 O px
+ 22 -0.743467 2 H s 25 0.743467 3 H s
+ 21 -0.299552 2 H s 24 0.299552 3 H s
+ 3 -0.255877 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.031682D+00 Symmetry=a1
+ MO Center= -2.3D-15, 1.4D-17, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.073332 1 O s 6 -1.435587 1 O s
+ 13 0.867664 1 O pz 21 -0.719861 2 H s
+ 24 -0.719861 3 H s 22 -0.364989 2 H s
+ 25 -0.364989 3 H s 14 -0.252901 1 O dxx
+ 19 -0.215026 1 O dzz 17 -0.179878 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.004395D+00 Symmetry=b1
+ MO Center= -2.2D-16, -4.3D-32, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.639102 2 H s 24 -1.639102 3 H s
+ 20 -0.910294 2 H s 23 0.910294 3 H s
+ 22 -0.793884 2 H s 25 0.793884 3 H s
+ 16 -0.711930 1 O dxz 11 -0.416506 1 O px
+ 3 0.155995 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047148D+00 Symmetry=a1
+ MO Center= -7.8D-16, 8.7D-23, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.674277 2 H s 24 1.674277 3 H s
+ 20 -0.979012 2 H s 23 -0.979012 3 H s
+ 10 -0.597950 1 O s 22 -0.521277 2 H s
+ 25 -0.521277 3 H s 13 -0.466032 1 O pz
+ 14 -0.339017 1 O dxx 17 0.201063 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00344348
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.236885719831 0.000000000000 0.000000000000
+ 0.000000000000 6.555747211954 0.000000000000
+ 0.000000000000 0.000000000000 4.318861492123
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.878403 -0.070350 -0.070350 1.019102
+
+ 2 2 0 0 -3.157469 -3.721399 -3.721399 4.285329
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.476746 -2.738373 -2.738373 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.409719 -3.256475 -3.256475 2.103231
+
+
+ Parallel integral file used 1 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-4.2D-04 hess= 3.3D-04 energy= -76.436179 mode=downhill
+ new step= 0.63 predicted energy= -76.436223
+
+ --------
+ Step 2
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06484821
+ 2 H 1.0000 0.76867812 0.00000000 0.52739885
+ 3 H 1.0000 -0.76867812 0.00000000 0.52739885
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0695593670
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0129158389
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 1.2
+ Time prior to 1st pass: 1.2
+
+ Kinetic energy = 76.258198126760
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4362106235 -8.55D+01 2.59D-04 1.15D-04 1.2
+
+ Kinetic energy = 76.287179053749
+
+ d= 0,ls=0.0,diis 2 -76.4362145678 -3.94D-06 1.91D-04 8.97D-05 1.3
+
+ Kinetic energy = 76.260366413439
+
+ d= 0,ls=0.0,diis 3 -76.4362202618 -5.69D-06 6.62D-05 1.91D-05 1.3
+
+ Kinetic energy = 76.269064671577
+
+ d= 0,ls=0.0,diis 4 -76.4362217488 -1.49D-06 5.89D-06 1.07D-07 1.3
+
+ Kinetic energy = 76.268735968138
+
+ d= 0,ls=0.0,diis 5 -76.4362217568 -8.00D-09 5.74D-07 9.30D-10 1.4
+
+
+ Total DFT energy = -76.436221756789
+ One electron energy = -122.926349028256
+ Coulomb energy = 46.773570262931
+ Exchange energy = -9.025010380673
+ Correlation energy = -0.327991977832
+ Nuclear repulsion energy = 9.069559367041
+
+ Numeric. integr. density = 10.000000924994
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886435D+01 Symmetry=a1
+ MO Center= -7.9D-18, -3.0D-21, -6.5D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467299 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363150D-01 Symmetry=a1
+ MO Center= 1.7D-17, 1.3D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538148 1 O s 10 0.423411 1 O s
+ 2 -0.185441 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.772398D-01 Symmetry=b1
+ MO Center= 1.4D-17, -7.3D-17, 1.7D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.359002 1 O px 3 0.234591 1 O px
+ 11 0.229205 1 O px 21 0.182677 2 H s
+ 24 -0.182677 3 H s 20 0.158356 2 H s
+ 23 -0.158356 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.220245D-01 Symmetry=a1
+ MO Center= 4.3D-17, 2.5D-17, -1.6D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.368837 1 O pz 9 0.363074 1 O pz
+ 10 -0.337584 1 O s 5 0.259265 1 O pz
+ 6 -0.236519 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.426083D-01 Symmetry=b2
+ MO Center= 2.7D-18, -5.1D-23, -5.4D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498332 1 O py 8 0.422593 1 O py
+ 4 0.303939 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.468674D-02 Symmetry=a1
+ MO Center= -1.7D-16, 4.9D-24, 6.7D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891086 1 O s 22 -0.727683 2 H s
+ 25 -0.727683 3 H s 13 0.291155 1 O pz
+ 6 0.198443 1 O s 9 0.181388 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.095263D-02 Symmetry=b1
+ MO Center= -2.2D-16, -7.7D-34, 6.3D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306433 2 H s 25 -1.306433 3 H s
+ 11 -0.578249 1 O px 7 -0.239838 1 O px
+ 3 -0.176692 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.485904D-01 Symmetry=b1
+ MO Center= 0.0D+00, 2.8D-32, 1.8D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.321195 2 H s 24 -1.321195 3 H s
+ 22 -1.059613 2 H s 25 1.059613 3 H s
+ 11 -0.837026 1 O px 7 -0.195688 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.853738D-01 Symmetry=a1
+ MO Center= -5.7D-16, 1.7D-17, 5.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545379 2 H s 24 1.545379 3 H s
+ 10 -0.873686 1 O s 13 -0.776159 1 O pz
+ 22 -0.733872 2 H s 25 -0.733872 3 H s
+ 9 -0.211266 1 O pz 6 -0.157397 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370398D-01 Symmetry=b2
+ MO Center= -1.5D-17, -1.2D-21, -6.4D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120934 1 O py 8 -0.805373 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.529857D-01 Symmetry=a1
+ MO Center= -2.9D-16, 7.1D-18, -4.0D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.404577 1 O pz 9 -0.780897 1 O pz
+ 21 -0.402396 2 H s 24 -0.402396 3 H s
+ 10 0.266757 1 O s 5 -0.247396 1 O pz
+ 6 0.213070 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.657953D-01 Symmetry=b1
+ MO Center= 4.6D-16, -1.2D-32, -9.6D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.768876 1 O px 7 -0.837297 1 O px
+ 22 -0.754743 2 H s 25 0.754743 3 H s
+ 21 -0.291632 2 H s 24 0.291632 3 H s
+ 3 -0.256066 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032492D+00 Symmetry=a1
+ MO Center= 4.2D-16, -7.1D-19, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.091949 1 O s 6 -1.436869 1 O s
+ 13 0.878415 1 O pz 21 -0.727570 2 H s
+ 24 -0.727570 3 H s 22 -0.366403 2 H s
+ 25 -0.366403 3 H s 14 -0.253257 1 O dxx
+ 19 -0.215738 1 O dzz 17 -0.179651 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000213D+00 Symmetry=b1
+ MO Center= 3.9D-14, 3.7D-17, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.641899 2 H s 24 -1.641899 3 H s
+ 20 -0.908054 2 H s 23 0.908054 3 H s
+ 22 -0.793582 2 H s 25 0.793582 3 H s
+ 16 -0.711252 1 O dxz 11 -0.422459 1 O px
+ 3 0.156540 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.048505D+00 Symmetry=a1
+ MO Center= -3.8D-14, 9.1D-24, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679084 2 H s 24 1.679084 3 H s
+ 20 -0.978056 2 H s 23 -0.978056 3 H s
+ 10 -0.616955 1 O s 22 -0.518694 2 H s
+ 25 -0.518694 3 H s 13 -0.476132 1 O pz
+ 14 -0.336839 1 O dxx 17 0.203495 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00270809
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.242194125664 0.000000000000 0.000000000000
+ 0.000000000000 6.495257333379 0.000000000000
+ 0.000000000000 0.000000000000 4.253063207715
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.881756 -0.065580 -0.065580 1.012916
+
+ 2 2 0 0 -3.178109 -3.699075 -3.699075 4.220041
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.470115 -2.735057 -2.735057 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.398870 -3.252794 -3.252794 2.106719
+
+
+ Parallel integral file used 1 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.122545 0.000000 0.000000 -0.000759
+ 2 H 1.452591 0.000000 0.996639 0.000052 0.000000 0.000380
+ 3 H -1.452591 0.000000 0.996639 -0.000052 0.000000 0.000380
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 2 -76.43622176 -1.3D-04 0.00027 0.00027 0.00914 0.01934 1.5
+ ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.97037 0.00027
+ 2 Stretch 1 3 0.97037 0.00027
+ 3 Bend 2 1 3 104.77331 -0.00026
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+WATER 6-311G* meta-GGA XC geometry
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 a1 3 b1 4 a1 5 b2
+ 6 a1 7 b1 8 b1 9 a1 10 b2
+ 11 a1 12 b1 13 a1 14 b1 15 a1
+
+ Time after variat. SCF: 1.5
+ Time prior to 1st pass: 1.5
+
+ Kinetic energy = 76.269244971828
+
+
+ #quartets = 3.606D+03 #integrals = 1.635D+04 #direct = 0.0% #cached =100.0%
+
+
+ Integral file = ./input.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 2 Max. records in file = 222096
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ Grid_pts file = ./input.gridpts.0
+ Record size in doubles = 12289 No. of grid_pts per rec = 3070
+ Max. records in memory = 16 Max. recs in file = 1184419
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 12.78 12777670
+ Stack Space remaining (MW): 13.11 13106916
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ d= 0,ls=0.0,diis 1 -76.4362222033 -8.55D+01 9.53D-05 3.37D-06 1.5
+
+ Kinetic energy = 76.272078076846
+
+ d= 0,ls=0.0,diis 2 -76.4362225940 -3.91D-07 3.28D-05 1.59D-06 1.6
+
+ Kinetic energy = 76.267794817205
+
+ d= 0,ls=0.0,diis 3 -76.4362226556 -6.17D-08 1.30D-05 9.63D-07 1.6
+
+ Kinetic energy = 76.269675766810
+
+ d= 0,ls=0.0,diis 4 -76.4362227303 -7.47D-08 8.13D-07 1.68D-09 1.6
+
+
+ Total DFT energy = -76.436222730346
+ One electron energy = -122.932825886999
+ Coulomb energy = 46.777143343671
+ Exchange energy = -9.025350028114
+ Correlation energy = -0.328011571936
+ Nuclear repulsion energy = 9.072821413032
+
+ Numeric. integr. density = 10.000000948150
+
+ Total iterative time = 0.2s
+
+
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 3.0 3.0
+ a2 0.0 0.0
+ b1 1.0 1.0
+ b2 1.0 1.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-1.886418D+01 Symmetry=a1
+ MO Center= 2.0D-17, -2.1D-19, -6.4D-02, r^2= 1.5D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.552153 1 O s 2 0.467298 1 O s
+
+ Vector 2 Occ=2.000000D+00 E=-9.363247D-01 Symmetry=a1
+ MO Center= -3.1D-17, 3.5D-17, 1.5D-01, r^2= 5.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.538187 1 O s 10 0.423352 1 O s
+ 2 -0.185453 1 O s
+
+ Vector 3 Occ=2.000000D+00 E=-4.776531D-01 Symmetry=b1
+ MO Center= 0.0D+00, -3.1D-35, 1.7D-01, r^2= 8.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.358998 1 O px 3 0.234569 1 O px
+ 11 0.229000 1 O px 21 0.182584 2 H s
+ 24 -0.182584 3 H s 20 0.158442 2 H s
+ 23 -0.158442 3 H s
+
+ Vector 4 Occ=2.000000D+00 E=-3.216870D-01 Symmetry=a1
+ MO Center= -9.5D-18, -1.5D-33, -1.6D-01, r^2= 7.0D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.369361 1 O pz 9 0.363237 1 O pz
+ 10 -0.337122 1 O s 5 0.259403 1 O pz
+ 6 -0.236218 1 O s
+
+ Vector 5 Occ=2.000000D+00 E=-2.425772D-01 Symmetry=b2
+ MO Center= 6.8D-17, 1.5D-21, -5.4D-02, r^2= 6.2D-01
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 0.498362 1 O py 8 0.422580 1 O py
+ 4 0.303920 1 O py
+
+ Vector 6 Occ=0.000000D+00 E= 1.481390D-02 Symmetry=a1
+ MO Center= 6.1D-16, 1.9D-17, 6.7D-01, r^2= 3.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.891905 1 O s 22 -0.727985 2 H s
+ 25 -0.727985 3 H s 13 0.290735 1 O pz
+ 6 0.198594 1 O s 9 0.181075 1 O pz
+
+ Vector 7 Occ=0.000000D+00 E= 9.106942D-02 Symmetry=b1
+ MO Center= -7.8D-16, -9.2D-33, 6.3D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 22 1.306741 2 H s 25 -1.306741 3 H s
+ 11 -0.578097 1 O px 7 -0.239640 1 O px
+ 3 -0.176528 1 O px
+
+ Vector 8 Occ=0.000000D+00 E= 3.490911D-01 Symmetry=b1
+ MO Center= 5.4D-15, -2.9D-17, 1.8D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.323078 2 H s 24 -1.323078 3 H s
+ 22 -1.057732 2 H s 25 1.057732 3 H s
+ 11 -0.840216 1 O px 7 -0.196033 1 O px
+
+ Vector 9 Occ=0.000000D+00 E= 3.851863D-01 Symmetry=a1
+ MO Center= -6.3D-15, -8.5D-22, 5.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.545091 2 H s 24 1.545091 3 H s
+ 10 -0.875283 1 O s 13 -0.775549 1 O pz
+ 22 -0.733239 2 H s 25 -0.733239 3 H s
+ 9 -0.210498 1 O pz 6 -0.157284 1 O s
+
+ Vector 10 Occ=0.000000D+00 E= 7.370693D-01 Symmetry=b2
+ MO Center= 3.1D-19, 6.5D-22, -6.3D-02, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 12 1.120923 1 O py 8 -0.805396 1 O py
+ 4 -0.273386 1 O py
+
+ Vector 11 Occ=0.000000D+00 E= 7.528595D-01 Symmetry=a1
+ MO Center= -2.0D-17, -1.9D-17, -3.9D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 1.403458 1 O pz 9 -0.781214 1 O pz
+ 21 -0.400737 2 H s 24 -0.400737 3 H s
+ 10 0.268184 1 O s 5 -0.247600 1 O pz
+ 6 0.211486 1 O s
+
+ Vector 12 Occ=0.000000D+00 E= 8.658656D-01 Symmetry=b1
+ MO Center= 5.6D-16, -1.4D-18, -9.5D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 11 1.770499 1 O px 7 -0.837371 1 O px
+ 22 -0.754789 2 H s 25 0.754789 3 H s
+ 21 -0.292511 2 H s 24 0.292511 3 H s
+ 3 -0.256025 1 O px
+
+ Vector 13 Occ=0.000000D+00 E= 1.032415D+00 Symmetry=a1
+ MO Center= 5.8D-16, -1.2D-17, 2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 3.090960 1 O s 6 -1.437073 1 O s
+ 13 0.874308 1 O pz 21 -0.724870 2 H s
+ 24 -0.724870 3 H s 22 -0.367535 2 H s
+ 25 -0.367535 3 H s 14 -0.253314 1 O dxx
+ 19 -0.215558 1 O dzz 17 -0.179781 1 O dyy
+
+ Vector 14 Occ=0.000000D+00 E= 2.000467D+00 Symmetry=b1
+ MO Center= -1.9D-14, 1.1D-17, 4.4D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.642070 2 H s 24 -1.642070 3 H s
+ 20 -0.907926 2 H s 23 0.907926 3 H s
+ 22 -0.792821 2 H s 25 0.792821 3 H s
+ 16 -0.711183 1 O dxz 11 -0.423992 1 O px
+ 3 0.156905 1 O px
+
+ Vector 15 Occ=0.000000D+00 E= 2.047895D+00 Symmetry=a1
+ MO Center= 1.8D-14, 2.4D-22, 5.2D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 21 1.679273 2 H s 24 1.679273 3 H s
+ 20 -0.977675 2 H s 23 -0.977675 3 H s
+ 10 -0.618732 1 O s 22 -0.518399 2 H s
+ 25 -0.518399 3 H s 13 -0.475912 1 O pz
+ 14 -0.337735 1 O dxx 17 0.203346 1 O dyy
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = 0.00415300
+
+ moments of inertia (a.u.)
+ ------------------
+ 2.231770022548 0.000000000000 0.000000000000
+ 0.000000000000 6.491112067909 0.000000000000
+ 0.000000000000 0.000000000000 4.259342045361
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.880768 -0.072151 -0.072151 1.025071
+
+ 2 2 0 0 -3.172559 -3.699415 -3.699415 4.226271
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -5.469619 -2.734809 -2.734809 0.000000
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -4.400194 -3.250036 -3.250036 2.099879
+
+
+ Parallel integral file used 1 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-1.9D-06 hess= 8.9D-07 energy= -76.436223 mode=accept
+ new step= 1.00 predicted energy= -76.436223
+
+ --------
+ Step 3
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06392934
+ 2 H 1.0000 0.76924532 0.00000000 0.52693942
+ 3 H 1.0000 -0.76924532 0.00000000 0.52693942
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214130
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0250706909
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ H 6-311G* 3 3 3s
+ O 6-311G* 8 19 4s3p1d
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 13
+ a2 1
+ b1 7
+ b2 4
+
+
+ The DFT is already converged
+
+ Total DFT energy = -76.436222730346
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 3
+ No. of electrons : 10
+ Alpha electrons : 5
+ Beta electrons : 5
+ Charge : 0
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 25
+ number of shells: 14
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ TPSS metaGGA Exchange Functional 1.000
+ TPSS03 metaGGA Correlation Functional 1.000
+
+ Grid Information
+ ----------------
+ Grid used for XC integration: medium
+ Radial quadrature: Mura-Knowles
+ Angular quadrature: Lebedev.
+ Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+ --- ---------- --------- --------- ---------
+ O 0.60 49 5.0 434
+ H 0.35 45 7.0 434
+ Grid pruning is: on
+ Number of quadrature shells: 94
+ Spatial weights used: Erf1
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ WATER 6-311G* meta-GGA XC geometry
+
+
+
+ charge = 0.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 O 0.000000 0.000000 -0.120809 0.000000 0.000000 -0.000037
+ 2 H 1.453663 0.000000 0.995771 0.000006 0.000000 0.000018
+ 3 H -1.453663 0.000000 0.995771 -0.000006 0.000000 0.000018
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.00 | 0.04 |
+ ----------------------------------------
+ | WALL | 0.00 | 0.04 |
+ ----------------------------------------
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96998 0.00002
+ 2 Stretch 1 3 0.96998 0.00002
+ 3 Bend 2 1 3 104.94320 -0.00001
+
+
+ ----------------------
+ Optimization converged
+ ----------------------
+
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -76.43622273 -9.7D-07 0.00002 0.00001 0.00087 0.00174 1.8
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96998 0.00002
+ 2 Stretch 1 3 0.96998 0.00002
+ 3 Bend 2 1 3 104.94320 -0.00001
+
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 O 8.0000 0.00000000 0.00000000 -0.06392934
+ 2 H 1.0000 0.76924532 0.00000000 0.52693942
+ 3 H 1.0000 -0.76924532 0.00000000 0.52693942
+
+ Atomic Mass
+ -----------
+
+ O 15.994910
+ H 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 9.0728214130
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 1.0250706909
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 2
+
+ Symmetry unique atoms
+
+ 1 2
+
+
+ Final and change from initial internal coordinates
+ --------------------------------------------------
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Change
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 2 0.96998 -0.03002
+ 2 Stretch 1 3 0.96998 -0.03002
+ 3 Bend 2 1 3 104.94320 14.94320
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 1.83300 | 0.96998
+ 3 H | 1 O | 1.83300 | 0.96998
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 2
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 2 H | 1 O | 3 H | 104.94
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 1
+ ==============================================================================
+
+
+
+
+ Task times cpu: 1.7s wall: 1.8s
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+
+ GA Statistics for process 0
+ ------------------------------
+
+ create destroy get put acc scatter gather read&inc
+calls: 1042 1042 5.00e+04 7390 1.00e+04 0 0 2706
+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
+bytes total: 1.72e+07 4.94e+06 8.13e+06 0.00e+00 0.00e+00 2.16e+04
+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: 195000 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 25 55
+ current total bytes 0 0
+ maximum total bytes 2636216 22510904
+ maximum total K-bytes 2637 22511
+ maximum total M-bytes 3 23
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+ T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+ E. Apra, T.L. Windus, W.A. de Jong
+ "NWChem: a comprehensive and scalable open-source
+ solution for large scale molecular simulations"
+ Comput. Phys. Commun. 181, 1477 (2010)
+ doi:10.1016/j.cpc.2010.04.018
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+ J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+ S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
+ V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
+ A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
+ J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
+ J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
+ V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
+ L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
+ L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
+ K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 1.7s wall: 1.8s
diff --git a/test/unittests/nwchem_6.6/run_tests.py b/test/unittests/nwchem_6.6/run_tests.py
new file mode 100644
index 0000000000000000000000000000000000000000..7bda7c1cd99d10c2a90424100ba6a52201338b46
--- /dev/null
+++ b/test/unittests/nwchem_6.6/run_tests.py
@@ -0,0 +1,1068 @@
+"""
+This is a module for unit testing the NWChem parser. The unit tests are run with
+a custom backend that outputs the results directly into native python object for
+easier and faster analysis.
+
+Each property that has an enumerable list of different possible options is
+assigned a new test class, that should ideally test through all the options.
+
+The properties that can have non-enumerable values will be tested only for one
+specific case inside a test class that is designed for a certain type of run
+(MD, optimization, QM/MM, etc.)
+"""
+import os
+import unittest
+import logging
+import numpy as np
+from nwchemparser import NWChemParser
+from nomadcore.unit_conversion.unit_conversion import convert_unit
+
+
+#===============================================================================
+def get_results(folder, metainfo_to_keep=None):
+ """Get the given result from the calculation in the given folder by using
+ the Analyzer in the nomadtoolkit package. Tries to optimize the parsing by
+ giving the metainfo_to_keep argument.
+
+ Args:
+ folder: The folder relative to the directory of this script where the
+ parsed calculation resides.
+ metaname: The quantity to extract.
+ """
+ dirname = os.path.dirname(__file__)
+ filename = os.path.join(dirname, folder, "output.out")
+ parser = NWChemParser(filename, None, debug=True, log_level=logging.WARNING)
+ results = parser.parse()
+ return results
+
+
+#===============================================================================
+def get_result(folder, metaname, optimize=True):
+ if optimize:
+ results = get_results(folder, None)
+ else:
+ results = get_results(folder)
+ result = results[metaname]
+ return result
+
+
+#===============================================================================
+class TestDFTEnergy(unittest.TestCase):
+ """Tests that the parser can handle DFT energy calculations.
+ """
+
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("dft/energy", "section_run")
+ # cls.results.print_summary()
+
+ def test_program_name(self):
+ result = self.results["program_name"]
+ self.assertEqual(result, "NWChem")
+
+ def test_program_version(self):
+ result = self.results["program_version"]
+ self.assertEqual(result, "6.6")
+
+ def test_atom_labels(self):
+ atom_labels = self.results["atom_labels"]
+ expected_labels = np.array(["O", "H", "H"])
+ self.assertTrue(np.array_equal(atom_labels, expected_labels))
+
+ def test_atom_positions(self):
+ atom_position = self.results["atom_positions"]
+ expected_position = convert_unit(np.array(
+ [
+ [0.00000000, 0.00000000, -0.11817375],
+ [0.76924532, 0.00000000, 0.47269501],
+ [-0.76924532, 0.00000000, 0.47269501],
+ ]
+ ), "angstrom")
+ self.assertTrue(np.array_equal(atom_position, expected_position))
+
+ def test_number_of_atoms(self):
+ n_atoms = self.results["number_of_atoms"]
+ self.assertEqual(n_atoms, 3)
+
+ def test_total_charge(self):
+ charge = self.results["total_charge"]
+ self.assertEqual(charge, 0)
+
+ def test_energy_total(self):
+ result = self.results["energy_total"]
+ expected_result = convert_unit(np.array(-76.436222730188), "hartree")
+ self.assertTrue(np.array_equal(result, expected_result))
+
+ def test_energy_x(self):
+ result = self.results["energy_X"]
+ expected_result = convert_unit(np.array(-9.025345841743), "hartree")
+ self.assertTrue(np.array_equal(result, expected_result))
+
+ def test_energy_c(self):
+ result = self.results["energy_C"]
+ expected_result = convert_unit(np.array(-0.328011552453), "hartree")
+ self.assertTrue(np.array_equal(result, expected_result))
+
+ def test_energy_total_scf_iteration(self):
+ result = self.results["energy_total_scf_iteration"]
+ # Test the first and last energies
+ expected_result = convert_unit(np.array(
+ [
+ [-76.3916403957],
+ [-76.4362227302],
+ ]), "hartree")
+ self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
+
+ def test_energy_change_scf_iteration(self):
+ result = self.results["energy_change_scf_iteration"]
+ expected_result = convert_unit(np.array(
+ [
+ [-8.55E+01],
+ [-3.82E-07],
+ ]), "hartree")
+ self.assertTrue(np.array_equal(np.array([[result[0]], [result[-1]]]), expected_result))
+
+ def test_scf_max_iteration(self):
+ result = self.results["scf_max_iteration"]
+ self.assertEqual(result, 50)
+
+ def test_scf_threshold_energy_change(self):
+ result = self.results["scf_threshold_energy_change"]
+ self.assertEqual(result, convert_unit(1.00E-06, "hartree"))
+
+ def test_electronic_structure_method(self):
+ result = self.results["electronic_structure_method"]
+ self.assertEqual(result, "DFT")
+
+ def test_scf_dft_number_of_iterations(self):
+ result = self.results["number_of_scf_iterations"]
+ self.assertEqual(result, 6)
+
+ def test_target_multiplicity(self):
+ multiplicity = self.results["spin_target_multiplicity"]
+ self.assertEqual(multiplicity, 1)
+
+ def test_single_configuration_to_calculation_method_ref(self):
+ result = self.results["single_configuration_to_calculation_method_ref"]
+ self.assertEqual(result, 0)
+
+ # def test_single_configuration_calculation_to_system_description_ref(self):
+ # result = self.results["single_configuration_calculation_to_system_ref"]
+ # self.assertEqual(result, 0)
+
+ # def test_single_configuration_calculation_converged(self):
+ # result = self.results["single_configuration_calculation_converged"]
+ # self.assertTrue(result)
+
+ # def test_section_method_atom_kind(self):
+ # kind = self.results["section_method_atom_kind"][0]
+ # self.assertEqual(kind["method_atom_kind_atom_number"][0], 1)
+ # self.assertEqual(kind["method_atom_kind_label"][0], "H")
+
+ # def test_section_method_basis_set(self):
+ # kind = self.results["section_method_basis_set"][0]
+ # self.assertEqual(kind["method_basis_set_kind"][0], "wavefunction")
+ # self.assertTrue(np.array_equal(kind["mapping_section_method_basis_set_cell_associated"][0], 0))
+
+ # def test_number_of_spin_channels(self):
+ # result = self.results["number_of_spin_channels"]
+ # self.assertEqual(result, 1)
+
+ # def test_simulation_cell(self):
+ # cell = self.results["simulation_cell"]
+ # n_vectors = cell.shape[0]
+ # n_dim = cell.shape[1]
+ # self.assertEqual(n_vectors, 3)
+ # self.assertEqual(n_dim, 3)
+ # expected_cell = convert_unit(np.array([[15.1178, 0, 0], [0, 15.1178, 0], [0, 0, 15.1178]]), "bohr")
+ # self.assertTrue(np.array_equal(cell, expected_cell))
+
+ # def test_basis_set_cell_dependent(self):
+ # kind = self.results["basis_set_cell_dependent_kind"]
+ # name = self.results["basis_set_cell_dependent_name"]
+ # cutoff = self.results["basis_set_planewave_cutoff"]
+
+ # self.assertEqual(kind, "plane_waves")
+ # self.assertEqual(name, "PW_70.0")
+ # self.assertEqual(cutoff, convert_unit(70.00000, "rydberg"))
+
+ # def test_stress_tensor(self):
+ # result = self.results["stress_tensor"]
+ # expected_result = convert_unit(
+ # np.array([
+ # [7.77640934, -0.00000098, -0.00000099],
+ # [-0.00000098, 7.77640935, -0.00000101],
+ # [-0.00000099, -0.00000101, 7.77640935],
+ # ]),
+ # "GPa"
+ # )
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_stress_tensor_eigenvalues(self):
+ # result = self.results["x_cp2k_stress_tensor_eigenvalues"]
+ # expected_result = convert_unit(np.array([7.77640735, 7.77641033, 7.77641036]), "GPa")
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_stress_tensor_eigenvectors(self):
+ # result = self.results["x_cp2k_stress_tensor_eigenvectors"]
+ # expected_result = np.array([
+ # [0.57490332, -0.79965737, -0.17330395],
+ # [0.57753686, 0.54662171, -0.60634634],
+ # [0.57960102, 0.24850110, 0.77608624],
+ # ])
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_stress_tensor_determinant(self):
+ # result = self.results["x_cp2k_stress_tensor_determinant"]
+ # expected_result = convert_unit(4.70259243E+02, "GPa^3")
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_stress_tensor_one_third_of_trace(self):
+ # result = self.results["x_cp2k_stress_tensor_one_third_of_trace"]
+ # expected_result = convert_unit(7.77640934E+00, "GPa")
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+
+#===============================================================================
+class TestDFTForce(unittest.TestCase):
+ """Tests that the parser can handle DFT force calculations.
+ """
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("dft/force", "section_run")
+
+ def test_atom_forces(self):
+ result = self.results["atom_forces"]
+ expected_result = convert_unit(
+ -np.array([
+ [0.000000, 0.000000, -0.000037],
+ [0.000006, 0.000000, 0.000018],
+ [-0.000006, 0.000000, 0.000018],
+ ]),
+ "hartree/bohr"
+ )
+ self.assertTrue(np.array_equal(result, expected_result))
+
+
+#===============================================================================
+class TestDFTGeoOpt(unittest.TestCase):
+ """Tests that the parser can handle DFT geometry optimizations.
+ """
+ @classmethod
+ def setUpClass(cls):
+ cls.results = get_results("dft/geo_opt", "section_run")
+
+ def test_frame_sequence(self):
+ sequence = self.results["section_frame_sequence"][0]
+
+ # Number of frames
+ n_frames = self.results["number_of_frames_in_sequence"]
+ self.assertEqual(n_frames, 4)
+
+ # Potential energy
+ pot_ener = sequence["frame_sequence_potential_energy"][0]
+ expected_pot_ener = convert_unit(
+ np.array([
+ -76.42941861,
+ -76.43609119,
+ -76.43622176,
+ -76.43622273,
+ ]),
+ "hartree"
+ )
+ self.assertTrue(np.array_equal(pot_ener, expected_pot_ener))
+
+ # Test positions
+ positions = self.results["atom_positions"]
+ expected_pos = convert_unit(
+ np.array([
+ [
+ [0.00000000, 0.00000000, -0.14142136],
+ [0.70710678, 0.00000000, 0.56568542],
+ [-0.70710678, 0.00000000, 0.56568542],
+ ],
+ [
+ [0.00000000, 0.00000000, -0.06392934],
+ [0.76924532, 0.00000000, 0.52693942],
+ [-0.76924532, 0.00000000, 0.52693942],
+ ],
+ ]),
+ "angstrom"
+ )
+ self.assertTrue(np.array_equal(np.array([positions[0], positions[-1]]), expected_pos))
+
+ # Test labels
+ labels = self.results["atom_labels"]
+ expected_labels = np.array(4*["O", "H", "H"]).reshape(4, 3)
+ self.assertTrue(np.array_equal(labels, expected_labels))
+
+ def test_sampling_method(self):
+ result = self.results["sampling_method"]
+ self.assertEqual(result, "geometry_optimization")
+
+ def test_geometry_optimization_threshold_force(self):
+ result = self.results["geometry_optimization_threshold_force"]
+ expected_result = convert_unit(0.000450, "bohr^-1*hartree")
+ self.assertEqual(result, expected_result)
+
+ def test_geometry_optimization_energy_change(self):
+ result = self.results["geometry_optimization_energy_change"]
+ expected_result = convert_unit(5.0E-06, "hartree")
+ self.assertEqual(result, expected_result)
+
+ def test_geometry_optimization_geometry_change(self):
+ result = self.results["geometry_optimization_geometry_change"]
+ expected_result = convert_unit(0.001800, "bohr")
+ self.assertEqual(result, expected_result)
+
+ def test_atom_forces(self):
+ result = self.results["atom_forces"]
+ expected_start = convert_unit(
+ -np.array([
+ [0.000000, 0.000000, -0.056081],
+ [-0.006520, 0.000000, 0.028040],
+ [0.006520, 0.000000, 0.028040],
+ ]),
+ "hartree/bohr"
+ )
+ self.assertTrue(np.array_equal(result[0, :, :], expected_start))
+ expected_end = convert_unit(
+ -np.array([
+ [0.000000, 0.000000, -0.000037],
+ [0.000006, 0.000000, 0.000018],
+ [-0.000006, 0.000000, 0.000018],
+ ]),
+ "hartree/bohr"
+ )
+ self.assertEqual(len(result), 4)
+ self.assertTrue(np.array_equal(result[-1, :, :], expected_end))
+
+ def test_energy_total(self):
+ result = self.results["energy_total"]
+ np.set_printoptions(precision=12)
+ expected_start = convert_unit(-76.429418611381, "hartree")
+ self.assertTrue(np.array_equal(result[0], expected_start))
+
+ def test_frame_sequence_to_sampling_ref(self):
+ result = self.results["frame_sequence_to_sampling_ref"]
+ self.assertEqual(result, 0)
+
+ def test_frame_sequence_local_frames_ref(self):
+ result = self.results["frame_sequence_local_frames_ref"]
+ expected_result = np.array([0, 1, 2, 3])
+ self.assertTrue(np.array_equal(result, expected_result))
+
+
+#===============================================================================
+# class TestMD(unittest.TestCase):
+ # @classmethod
+ # def setUpClass(cls):
+ # cls.results = get_results("md/nve", "section_run")
+ # cls.temp = convert_unit(
+ # np.array([
+ # 110.096,
+ # 232.496,
+ # 351.956,
+ # 412.578,
+ # 393.180,
+ # ]),
+ # "K"
+ # )
+ # cls.cons = convert_unit(
+ # np.array([
+ # -1.0970967730,
+ # -1.0975238350,
+ # -1.0977293448,
+ # -1.0977368045,
+ # -1.0975921059,
+ # ]),
+ # "hartree"
+ # )
+ # cls.pot = convert_unit(
+ # np.array([
+ # -1.1023492072,
+ # -1.1128688938,
+ # -1.1216882365,
+ # -1.1256188624,
+ # -1.1245335482,
+ # ]),
+ # "hartree"
+ # )
+ # cls.kin = convert_unit(
+ # np.array([
+ # -1.1018262261,
+ # -1.1117644858,
+ # -1.1200163669,
+ # -1.1236590243,
+ # -1.1226658551,
+ # ]) -
+ # np.array([
+ # -1.1023492072,
+ # -1.1128688938,
+ # -1.1216882365,
+ # -1.1256188624,
+ # -1.1245335482,
+ # ]),
+ # "hartree"
+ # )
+
+ # def test_number_of_atoms(self):
+ # result = self.results["number_of_atoms"]
+ # expected_result = np.array(5*[2])
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_ensemble_type(self):
+ # result = self.results["ensemble_type"]
+ # self.assertEqual(result, "NVE")
+
+ # def test_sampling_method(self):
+ # result = self.results["sampling_method"]
+ # self.assertEqual(result, "molecular_dynamics")
+
+ # def test_number_of_frames_in_sequence(self):
+ # result = self.results["number_of_frames_in_sequence"]
+ # self.assertEqual(result, 5)
+
+ # def test_atom_positions(self):
+ # result = self.results["atom_positions"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.371489, 0.000511, 0.000554],
+ # [-0.371489, -0.000511, -0.000554],
+ # ]),
+ # "angstrom"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.378523, 0.002532, 0.002744],
+ # [-0.378523, -0.002532, -0.002744],
+ # ]),
+ # "angstrom"
+ # )
+ # self.assertTrue(np.array_equal(result[0, :], expected_start))
+ # self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+ # def test_atom_velocities(self):
+ # result = self.results["atom_velocities"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.00039772295627, 0.00024115257177, 0.00026132422738],
+ # [-0.00039772295627, -0.00024115257177, -0.00026132422738],
+ # ]),
+ # "bohr/(hbar/hartree)"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.00094644268934, 0.00023563385430, 0.00025534388718],
+ # [-0.00094644268934, -0.00023563385430, -0.00025534388718],
+ # ]),
+ # "bohr/(hbar/hartree)"
+ # )
+
+ # self.assertTrue(np.array_equal(result[0, :], expected_start))
+ # self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+ # def test_atom_forces(self):
+ # result = self.results["atom_forces"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.15293653991241, -0.00036559789218, -0.00039617900820],
+ # [-0.15293653991238, 0.00036559789217, 0.00039617900820],
+ # ]),
+ # "forceAu"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [-0.03595092814462, -0.00079338139843, -0.00085974499854],
+ # [0.03595092814462, 0.00079338139843, 0.00085974499854],
+ # ]),
+ # "forceAu"
+ # )
+
+ # self.assertTrue(np.array_equal(result[0, :], expected_start))
+ # self.assertTrue(np.array_equal(result[-1, :], expected_end))
+
+ # def test_frame_sequence_potential_energy(self):
+ # result = self.results["frame_sequence_potential_energy"]
+ # self.assertTrue(np.array_equal(result, self.pot))
+
+ # def test_frame_sequence_kinetic_energy(self):
+ # result = self.results["frame_sequence_kinetic_energy"]
+ # self.assertTrue(np.array_equal(result, self.kin))
+
+ # def test_frame_sequence_conserved_quantity(self):
+ # result = self.results["frame_sequence_conserved_quantity"]
+ # self.assertTrue(np.array_equal(result, self.cons))
+
+ # def test_frame_sequence_temperature(self):
+ # result = self.results["frame_sequence_temperature"]
+ # self.assertTrue(np.array_equal(result, self.temp))
+
+ # def test_frame_sequence_time(self):
+ # result = self.results["frame_sequence_time"]
+ # expected_result = convert_unit(
+ # np.array([
+ # 4,
+ # 8,
+ # 12,
+ # 16,
+ # 20,
+ # ]),
+ # "hbar/hartree"
+ # )
+ # self.assertTrue(np.array_equal(result, expected_result))
+
+ # def test_frame_sequence_potential_energy_stats(self):
+ # result = self.results["frame_sequence_potential_energy_stats"]
+ # expected_result = np.array([self.pot.mean(), self.pot.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
+
+ # def test_frame_sequence_kinetic_energy_stats(self):
+ # result = self.results["frame_sequence_kinetic_energy_stats"]
+ # expected_result = np.array([self.kin.mean(), self.kin.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
+
+ # def test_frame_sequence_conserved_quantity_stats(self):
+ # result = self.results["frame_sequence_conserved_quantity_stats"]
+ # expected_result = np.array([self.cons.mean(), self.cons.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.00001e-18))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.00001e-20))
+
+ # def test_frame_sequence_temperature_stats(self):
+ # result = self.results["frame_sequence_temperature_stats"]
+ # expected_result = np.array([self.temp.mean(), self.temp.std()])
+ # self.assertTrue(np.allclose(result[0], expected_result[0], rtol=0, atol=0.001))
+ # self.assertTrue(np.allclose(result[1], expected_result[1], rtol=0, atol=0.0001))
+
+
+#===============================================================================
+# class TestMDTrajFormats(unittest.TestCase):
+
+ # def test_dcd(self):
+ # results = get_results("md/dcd", "section_run")
+ # positions = results["atom_positions"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.70201340784773, 0.00096620207776, 0.00104702184853],
+ # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
+ # ]),
+ # "bohr"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.71530475161473, 0.00478536889215, 0.00518564998016],
+ # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
+ # ]),
+ # "bohr"
+ # )
+ # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.0000001e-11))
+ # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.0000001e-11))
+
+ # def test_xyz(self):
+ # results = get_results("md/xyz", "section_run")
+ # positions = results["atom_positions"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.70201340784773, 0.00096620207776, 0.00104702184853],
+ # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
+ # ]),
+ # "bohr"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.71530475161473, 0.00478536889215, 0.00518564998016],
+ # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
+ # ]),
+ # "bohr"
+ # )
+ # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
+ # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
+
+ # def test_trajectory(self):
+ # results = get_results("md/trajectory", "section_run")
+ # positions = results["atom_positions"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.70201340784773, 0.00096620207776, 0.00104702184853],
+ # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
+ # ]),
+ # "bohr"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.71530475161473, 0.00478536889215, 0.00518564998016],
+ # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
+ # ]),
+ # "bohr"
+ # )
+ # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
+ # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
+
+ # def test_ftrajectory(self):
+ # results = get_results("md/ftrajectory", "section_run")
+ # positions = results["atom_positions"]
+ # expected_start = convert_unit(
+ # np.array([
+ # [0.70201340784773, 0.00096620207776, 0.00104702184853],
+ # [-0.70201340784773, -0.00096620207776, -0.00104702184853],
+ # ]),
+ # "bohr"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [0.71530475161473, 0.00478536889215, 0.00518564998016],
+ # [-0.71530475161473, -0.00478536889215, -0.00518564998016],
+ # ]),
+ # "bohr"
+ # )
+ # self.assertTrue(np.allclose(positions[0, :], expected_start, rtol=0, atol=0.00001e-11))
+ # self.assertTrue(np.allclose(positions[-1, :], expected_end, rtol=0, atol=0.00001e-11))
+
+
+#===============================================================================
+# class TestXCFunctional(unittest.TestCase):
+ # """Tests that the XC functionals can be properly parsed.
+ # """
+
+ # def test_lda(self):
+ # xc = get_result("xc_functional/lda", "XC_functional")
+ # self.assertEqual(xc, "1*LDA_XC_TETER93")
+
+ # def test_blyp(self):
+ # xc = get_result("xc_functional/blyp", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_B88")
+
+ # def test_b3lyp(self):
+ # xc = get_result("xc_functional/b3lyp", "XC_functional")
+ # self.assertEqual(xc, "1*HYB_GGA_XC_B3LYP")
+
+ # def test_pbe(self):
+ # xc = get_result("xc_functional/pbe", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE")
+
+ # def test_olyp(self):
+ # xc = get_result("xc_functional/olyp", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_C_LYP+1*GGA_X_OPTX")
+
+ # def test_hcth(self):
+ # xc = get_result("xc_functional/hcth", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_XC_HCTH_120")
+
+ # def test_pbe0(self):
+ # xc = get_result("xc_functional/pbe0", "XC_functional")
+ # self.assertEqual(xc, "1*HYB_GGA_XC_PBEH")
+
+ # def test_bp(self):
+ # xc = get_result("xc_functional/bp", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_C_P86+1*GGA_X_B88")
+
+ # def test_xlyp(self):
+ # xc = get_result("xc_functional/xlyp", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_XC_XLYP")
+
+ # def test_pbes(self):
+ # xc = get_result("xc_functional/pbes", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_C_PBE_SOL+1*GGA_X_PBE_SOL")
+
+ # def test_revpbe(self):
+ # xc = get_result("xc_functional/revpbe", "XC_functional")
+ # self.assertEqual(xc, "1*GGA_C_PBE+1*GGA_X_PBE_R")
+
+ # def test_tpss(self):
+ # xc = get_result("xc_functional/tpss", "XC_functional")
+ # self.assertEqual(xc, "1*MGGA_C_TPSS+1*MGGA_X_TPSS")
+
+ # def test_b1lyp(self):
+ # xc = get_result("xc_functional/b1lyp", "XC_functional")
+ # self.assertEqual(xc, "1*HYB_GGA_XC_B1LYP")
+
+ # def test_x3lyp(self):
+ # xc = get_result("xc_functional/x3lyp", "XC_functional")
+ # self.assertEqual(xc, "1*HYB_GGA_XC_X3LYP")
+
+ # def test_hse06(self):
+ # xc = get_result("xc_functional/hse06", "XC_functional")
+ # self.assertEqual(xc, "1*HYB_GGA_XC_HSE06")
+
+
+# #===============================================================================
+# class TestErrors(unittest.TestCase):
+ # """Test misc. error stuations which may occur during the parsing.
+ # """
+ # def test_no_file(self):
+ # self.assertRaises(IOError, get_result, "errors/no_file", "XC_functional")
+
+ # def test_invalid_file(self):
+ # self.assertRaises(RuntimeError, get_result, "errors/invalid_file", "XC_functional")
+
+ # def test_invalid_run_type(self):
+ # self.assertRaises(KeyError, get_result, "errors/invalid_run_type", "XC_functional")
+
+ # def test_unknown_version(self):
+ # get_result("errors/unknown_version", "XC_functional")
+
+ # def test_unknown_input_keyword(self):
+ # get_result("errors/unknown_input_keyword", "XC_functional")
+
+ # def test_unknown_input_section(self):
+ # get_result("errors/unknown_input_section", "XC_functional")
+
+ # def test_unknown_input_section_parameter(self):
+ # get_result("errors/unknown_input_section_parameter", "XC_functional")
+
+
+# #===============================================================================
+# class TestSCFConvergence(unittest.TestCase):
+ # """Tests whether the convergence status and number of SCF step can be
+ # parsed correctly.
+ # """
+
+ # def test_converged(self):
+ # result = get_result("convergence/converged", "single_configuration_calculation_converged")
+ # self.assertTrue(result)
+
+ # def test_non_converged(self):
+ # result = get_result("convergence/non_converged", "single_configuration_calculation_converged")
+ # self.assertFalse(result)
+
+
+#===============================================================================
+# class TestSelfInteractionCorrectionMethod(unittest.TestCase):
+ # """Tests that the self-interaction correction can be properly parsed.
+ # """
+
+ # def test_no(self):
+ # sic = get_result("sic/no", "self_interaction_correction_method")
+ # self.assertEqual(sic, "")
+
+ # def test_ad(self):
+ # sic = get_result("sic/ad", "self_interaction_correction_method")
+ # self.assertEqual(sic, "SIC_AD")
+
+ # def test_explicit_orbitals(self):
+ # sic = get_result("sic/explicit_orbitals", "self_interaction_correction_method")
+ # self.assertEqual(sic, "SIC_EXPLICIT_ORBITALS")
+
+ # def test_mauri_spz(self):
+ # sic = get_result("sic/mauri_spz", "self_interaction_correction_method")
+ # self.assertEqual(sic, "SIC_MAURI_SPZ")
+
+ # def test_mauri_us(self):
+ # sic = get_result("sic/mauri_us", "self_interaction_correction_method")
+ # self.assertEqual(sic, "SIC_MAURI_US")
+
+
+# #===============================================================================
+# class TestStressTensorMethods(unittest.TestCase):
+ # """Tests that the stress tensor can be properly parsed for different
+ # calculation methods.
+ # """
+ # def test_none(self):
+ # get_results("stress_tensor/none", "section_stress_tensor")
+
+ # def test_analytical(self):
+ # results = get_results("stress_tensor/analytical", ["stress_tensor_method", "stress_tensor"])
+ # method = results["stress_tensor_method"]
+ # results["stress_tensor"]
+ # self.assertEqual(method, "Analytical")
+
+ # def test_numerical(self):
+ # results = get_results("stress_tensor/numerical", ["stress_tensor_method", "stress_tensor"])
+ # method = results["stress_tensor_method"]
+ # results["stress_tensor"]
+ # self.assertEqual(method, "Numerical")
+
+ # def test_diagonal_analytical(self):
+ # results = get_results("stress_tensor/diagonal_analytical", ["stress_tensor_method", "stress_tensor"])
+ # method = results["stress_tensor_method"]
+ # results["stress_tensor"]
+ # self.assertEqual(method, "Diagonal analytical")
+
+ # def test_diagonal_numerical(self):
+ # results = get_results("stress_tensor/diagonal_numerical", ["stress_tensor_method", "stress_tensor"])
+ # method = results["stress_tensor_method"]
+ # results["stress_tensor"]
+ # self.assertEqual(method, "Diagonal numerical")
+
+
+# # ===============================================================================
+# class TestGeoOptTrajFormats(unittest.TestCase):
+
+ # def test_xyz(self):
+
+ # result = get_result("geo_opt/geometry_formats/xyz", "atom_positions", optimize=True)
+ # expected_start = convert_unit(
+ # np.array([
+ # [12.2353220000, 1.3766420000, 10.8698800000],
+ # [12.4175624065, 2.2362390825, 11.2616392180],
+ # [11.9271777126, 1.5723402996, 10.0115089094],
+ # ]),
+ # "angstrom"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [12.2353220000, 1.3766420000, 10.8698800000],
+ # [12.4957995882, 2.2307218433, 11.3354453867],
+ # [11.9975764125, 1.5747996320, 10.0062529540],
+ # ]),
+ # "angstrom"
+ # )
+ # result_start = result[0,:,:]
+ # result_end = result[-1,:,:]
+ # self.assertTrue(np.array_equal(result_start, expected_start))
+ # self.assertTrue(np.array_equal(result_end, expected_end))
+
+ # def test_pdb(self):
+ # result = get_result("geo_opt/geometry_formats/pdb", "atom_positions", optimize=True)
+ # expected_start = convert_unit(
+ # np.array([
+ # [12.235, 1.377, 10.870],
+ # [12.418, 2.236, 11.262],
+ # [11.927, 1.572, 10.012],
+ # ]),
+ # "angstrom"
+ # )
+ # expected_end = convert_unit(
+ # np.array([
+ # [12.235, 1.377, 10.870],
+ # [12.496, 2.231, 11.335],
+ # [11.998, 1.575, 10.006],
+ # ]),
+ # "angstrom"
+ # )
+ # result_start = result[0,:,:]
+ # result_end = result[-1,:,:]
+ # self.assertTrue(np.array_equal(result_start, expected_start))
+ # self.assertTrue(np.array_equal(result_end, expected_end))
+
+ # def test_dcd(self):
+ # result = get_result("geo_opt/geometry_formats/dcd", "atom_positions", optimize=True)
+ # frames = result.shape[0]
+ # self.assertEqual(frames, 7)
+
+
+# #===============================================================================
+# class TestGeoOptOptimizers(unittest.TestCase):
+
+ # def test_bfgs(self):
+ # result = get_result("geo_opt/bfgs", "geometry_optimization_method")
+ # self.assertEqual(result, "bfgs")
+
+ # def test_lbfgs(self):
+ # result = get_result("geo_opt/lbfgs", "geometry_optimization_method")
+ # self.assertEqual(result, "bfgs")
+
+
+# #===============================================================================
+# class TestGeoOptTrajectory(unittest.TestCase):
+
+ # def test_each_and_add_last(self):
+ # """Test that the EACH and ADD_LAST settings affect the parsing
+ # correctly.
+ # """
+ # results = get_results("geo_opt/each")
+
+ # single_conf = results["section_single_configuration_calculation"]
+ # systems = results["section_system"]
+
+ # i_conf = 0
+ # for calc in single_conf.values():
+ # system_index = calc["single_configuration_calculation_to_system_ref"][0]
+ # system = systems[system_index]
+ # pos = system["atom_positions"]
+
+ # if i_conf == 0 or i_conf == 2 or i_conf == 4:
+ # self.assertEqual(pos, None)
+ # else:
+ # pos = system["atom_positions"][0]
+ # if i_conf == 1:
+ # expected_pos = convert_unit(
+ # np.array([
+ # [12.2353220000, 1.3766420000, 10.8698800000],
+ # [12.4618486015, 2.2314871691, 11.3335607388],
+ # [11.9990227122, 1.5776813026, 10.0384213366],
+ # ]),
+ # "angstrom"
+ # )
+ # self.assertTrue(np.array_equal(pos, expected_pos))
+ # if i_conf == 3:
+ # expected_pos = convert_unit(
+ # np.array([
+ # [12.2353220000, 1.3766420000, 10.8698800000],
+ # [12.4962705528, 2.2308411983, 11.3355758433],
+ # [11.9975151486, 1.5746309898, 10.0054430868],
+ # ]),
+ # "angstrom"
+ # )
+ # self.assertTrue(np.array_equal(pos, expected_pos))
+ # if i_conf == 5:
+ # expected_pos = convert_unit(
+ # np.array([
+ # [12.2353220000, 1.3766420000, 10.8698800000],
+ # [12.4958168364, 2.2307249171, 11.3354322532],
+ # [11.9975556812, 1.5748088251, 10.0062793864],
+ # ]),
+ # "angstrom"
+ # )
+ # self.assertTrue(np.array_equal(pos, expected_pos))
+
+ # if i_conf == 6:
+ # expected_pos = convert_unit(
+ # np.array([
+ # [12.2353220000, 1.3766420000, 10.8698800000],
+ # [12.4958164689, 2.2307248873, 11.3354322515],
+ # [11.9975558616, 1.5748085240, 10.0062792262],
+ # ]),
+ # "angstrom"
+ # )
+ # self.assertTrue(np.array_equal(pos, expected_pos))
+
+ # i_conf += 1
+
+
+# #===============================================================================
+# class TestMDEnsembles(unittest.TestCase):
+
+ # @classmethod
+ # def setUpClass(cls):
+ # cls.pressure = convert_unit(
+ # np.array([
+ # -0.192828092559E+04,
+ # -0.145371071470E+04,
+ # -0.210098903760E+03,
+ # 0.167260570313E+04,
+ # 0.395562042841E+04,
+ # 0.630374855942E+04,
+ # 0.836906136786E+04,
+ # 0.983216022830E+04,
+ # 0.104711540465E+05,
+ # 0.102444821550E+05,
+ # 0.931695792434E+04,
+ # ]),
+ # "bar"
+ # )
+
+ # def test_nvt(self):
+ # results = get_results("md/nvt", "section_run")
+ # ensemble = results["ensemble_type"]
+ # self.assertEqual(ensemble, "NVT")
+
+ # def test_npt(self):
+ # results = get_results("md/npt", "section_run")
+ # ensemble = results["ensemble_type"]
+ # self.assertEqual(ensemble, "NPT")
+
+ # pressure = results["frame_sequence_pressure"]
+ # self.assertTrue(np.array_equal(pressure, self.pressure))
+
+ # pressure_stats = results["frame_sequence_pressure_stats"]
+ # expected_pressure_stats = np.array([self.pressure.mean(), self.pressure.std()])
+ # self.assertTrue(np.array_equal(pressure_stats, expected_pressure_stats))
+
+ # simulation_cell = results["simulation_cell"]
+ # expected_cell_start = convert_unit(
+ # np.array(
+ # [[
+ # 6.0000000000,
+ # 0.0000000000,
+ # 0.0000000000,
+ # ], [
+ # 0.0000000000,
+ # 6.0000000000,
+ # 0.0000000000,
+ # ], [
+ # 0.0000000000,
+ # 0.0000000000,
+ # 6.0000000000,
+ # ]]),
+ # "angstrom"
+ # )
+ # expected_cell_end = convert_unit(
+ # np.array(
+ # [[
+ # 5.9960617905,
+ # -0.0068118798,
+ # -0.0102043036,
+ # ], [
+ # -0.0068116027,
+ # 6.0225574669,
+ # -0.0155044063,
+ # ], [
+ # -0.0102048226,
+ # -0.0155046726,
+ # 6.0083072343,
+ # ]]),
+ # "angstrom"
+ # )
+ # self.assertEqual(simulation_cell.shape[0], 11)
+ # self.assertTrue(np.array_equal(expected_cell_start, simulation_cell[0,:,:]))
+ # self.assertTrue(np.array_equal(expected_cell_end, simulation_cell[-1,:,:]))
+
+
+# #===============================================================================
+# class TestElectronicStructureMethod(unittest.TestCase):
+
+ # def test_mp2(self):
+ # results = get_results("electronic_structure_method/mp2", "section_run")
+ # result = results["electronic_structure_method"]
+ # self.assertEqual(result, "MP2")
+
+ # def test_dft_plus_u(self):
+ # results = get_results("electronic_structure_method/dft_plus_u", "section_run")
+ # result = results["electronic_structure_method"]
+ # self.assertEqual(result, "DFT+U")
+
+ # def test_rpa(self):
+ # results = get_results("electronic_structure_method/rpa", "section_run")
+ # result = results["electronic_structure_method"]
+ # self.assertEqual(result, "RPA")
+
+
+#===============================================================================
+# class TestInputParser(unittest.TestCase):
+ # """Tests that the parser can handle single-point calculations.
+ # """
+
+ # @classmethod
+ # def setUpClass(cls):
+ # cls.results = get_results("single_point", "section_run")
+ # # cls.results.print_summary()
+
+ # def test_x_cpmd_input_functional(self):
+ # result = self.results["x_cpmd_input_DFT.FUNCTIONAL_options"]
+ # self.assertEqual(result, "LDA")
+
+ # def test_x_cpmd_input_cutoff(self):
+ # result = self.results["x_cpmd_input_SYSTEM.CUTOFF_parameters"]
+ # self.assertEqual(result, "70.0")
+
+ # def test_x_cpmd_input_info(self):
+ # result = self.results["x_cpmd_input_INFO_default_keyword"]
+ # self.assertEqual(result, "isolated hydrogen molecule.\nsingle point calculation.")
+
+ # def test_x_cpmd_input_atoms(self):
+ # result = self.results["x_cpmd_input_ATOMS_default_keyword"]
+ # self.assertEqual(result, "*H_MT_LDA.psp\nLMAX=S\n2\n4.371 4.000 4.000\n3.629 4.000 4.000")
+
+ # def test_x_cpmd_input_optimize_wavefunction(self):
+ # self.results["x_cpmd_section_input_CPMD.OPTIMIZE_WAVEFUNCTION"]
+
+
+#===============================================================================
+if __name__ == '__main__':
+ suites = []
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTEnergy))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTForce))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestDFTGeoOpt))
+
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDTrajFormats))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPeriodicity))
+ # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+ alltests = unittest.TestSuite(suites)
+ unittest.TextTestRunner(verbosity=0).run(alltests)