diff --git a/lib/spack/docs/packaging_guide.rst b/lib/spack/docs/packaging_guide.rst
index efd4c459a204cc236e843f69d60e3a5f3d2fe08b..bf5763f4f8cdaa91f76d4a987811a8e91d596a1d 100644
--- a/lib/spack/docs/packaging_guide.rst
+++ b/lib/spack/docs/packaging_guide.rst
@@ -526,32 +526,57 @@ in the package. For example, Spack is smart enough to download
version ``8.2.1.`` of the ``Foo`` package above from
``http://example.com/foo-8.2.1.tar.gz``.
-If spack *cannot* extrapolate the URL from the ``url`` field by
-default, you can write your own URL generation algorithm in place of
-the ``url`` declaration. For example:
+If the URL is particularly complicated or changes based on the release,
+you can override the default URL generation algorithm by defining your
+own ``url_for_version()`` function. For example, the developers of HDF5
+keep changing the archive layout, so the ``url_for_version()`` function
+looks like:
+
+.. literalinclude:: ../../../var/spack/repos/builtin/packages/hdf5/package.py
+ :pyobject: Hdf5.url_for_version
+
+With the use of this ``url_for_version()``, Spack knows to download HDF5 ``1.8.16``
+from ``http://www.hdfgroup.org/ftp/HDF5/releases/hdf5-1.8.16/src/hdf5-1.8.16.tar.gz``
+but download HDF5 ``1.10.0`` from ``http://www.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.0/src/hdf5-1.10.0.tar.gz``.
+
+You'll notice that HDF5's ``url_for_version()`` function makes use of a special
+``Version`` function called ``up_to()``. When you call ``version.up_to(2)`` on a
+version like ``1.10.0``, it returns ``1.10``. ``version.up_to(1)`` would return
+``1``. This can be very useful for packages that place all ``X.Y.*`` versions in
+a single directory and then places all ``X.Y.Z`` versions in a subdirectory.
+
+There are a few ``Version`` properties you should be aware of. We generally
+prefer numeric versions to be separated by dots for uniformity, but not all
+tarballs are named that way. For example, ``icu4c`` separates its major and minor
+versions with underscores, like ``icu4c-57_1-src.tgz``. The value ``57_1`` can be
+obtained with the use of the ``version.underscored`` property. Note that Python
+properties don't need parentheses. There are other separator properties as well:
+
+=================== ======
+Property Result
+=================== ======
+version.dotted 1.2.3
+version.dashed 1-2-3
+version.underscored 1_2_3
+version.joined 123
+=================== ======
-.. code-block:: python
- :linenos:
+.. note::
- class Foo(Package):
- version('8.2.1', '4136d7b4c04df68b686570afa26988ac')
- ...
- def url_for_version(self, version):
- return 'http://example.com/version_%s/foo-%s.tar.gz' \
- % (version, version)
- ...
+ Python properties don't need parentheses. ``version.dashed`` is correct.
+ ``version.dashed()`` is incorrect.
-If a URL cannot be derived systematically, you can add an explicit URL
-for a particular version:
+If a URL cannot be derived systematically, or there is a special URL for one
+of its versions, you can add an explicit URL for a particular version:
.. code-block:: python
version('8.2.1', '4136d7b4c04df68b686570afa26988ac',
url='http://example.com/foo-8.2.1-special-version.tar.gz')
-For the URL above, you might have to add an explicit URL because the
-version can't simply be substituted in the original ``url`` to
-construct the new one for ``8.2.1``.
+This is common for Python packages that download from PyPi. Since newer
+download URLs often contain a unique hash for each version, there is no
+way to guess the URL systematically.
When you supply a custom URL for a version, Spack uses that URL
*verbatim* and does not perform extrapolation.
diff --git a/lib/spack/env/cc b/lib/spack/env/cc
index 60e24979c808c492a17b68075fc0dd1638b25dc5..84a17abf208c961bcc85d1e2320de7c16be622bd 100755
--- a/lib/spack/env/cc
+++ b/lib/spack/env/cc
@@ -317,13 +317,6 @@ case "$mode" in
args=("${args[@]}" ${SPACK_LDLIBS[@]}) ;;
esac
-#
-# Unset pesky environment variables that could affect build sanity.
-#
-unset LD_LIBRARY_PATH
-unset LD_RUN_PATH
-unset DYLD_LIBRARY_PATH
-
full_command=("$command" "${args[@]}")
# In test command mode, write out full command for Spack tests.
diff --git a/lib/spack/spack/concretize.py b/lib/spack/spack/concretize.py
index 9c9e9e10ff5de9c08c9fada53511df1c7cbc0cf8..2351e2bfc9eea9b554d0cc13ac08b9663d495f46 100644
--- a/lib/spack/spack/concretize.py
+++ b/lib/spack/spack/concretize.py
@@ -95,7 +95,11 @@ def cmp_externals(a, b):
not b.external and b.external_module):
# We're choosing between different providers, so
# maintain order from provider sort
- return candidates.index(a) - candidates.index(b)
+ index_of_a = next(i for i in range(0, len(candidates))
+ if a.satisfies(candidates[i]))
+ index_of_b = next(i for i in range(0, len(candidates))
+ if b.satisfies(candidates[i]))
+ return index_of_a - index_of_b
result = cmp_specs(a, b)
if result != 0:
diff --git a/lib/spack/spack/directives.py b/lib/spack/spack/directives.py
index dda9fb32d8db7dab806da780157de398a1b8f074..9cf00334a8659f0608dc96d542a32330562712fd 100644
--- a/lib/spack/spack/directives.py
+++ b/lib/spack/spack/directives.py
@@ -259,7 +259,7 @@ def provides(pkg, *specs, **kwargs):
@directive('patches')
-def patch(pkg, url_or_filename, level=1, when=None):
+def patch(pkg, url_or_filename, level=1, when=None, **kwargs):
"""Packages can declare patches to apply to source. You can
optionally provide a when spec to indicate that a particular
patch should only be applied when the package's spec meets
@@ -271,7 +271,7 @@ def patch(pkg, url_or_filename, level=1, when=None):
cur_patches = pkg.patches.setdefault(when_spec, [])
# if this spec is identical to some other, then append this
# patch to the existing list.
- cur_patches.append(Patch(pkg, url_or_filename, level))
+ cur_patches.append(Patch.create(pkg, url_or_filename, level, **kwargs))
@directive('variants')
diff --git a/lib/spack/spack/fetch_strategy.py b/lib/spack/spack/fetch_strategy.py
index 2becf9ed04db168ed2ae479707a9d342da224bf1..4374587250f40176ea4cd79252b43fb7d3b6c72e 100644
--- a/lib/spack/spack/fetch_strategy.py
+++ b/lib/spack/spack/fetch_strategy.py
@@ -286,6 +286,8 @@ def expand(self):
"URLFetchStrategy couldn't find archive file",
"Failed on expand() for URL %s" % self.url)
+ if not self.extension:
+ self.extension = extension(self.archive_file)
decompress = decompressor_for(self.archive_file, self.extension)
# Expand all tarballs in their own directory to contain
@@ -313,7 +315,8 @@ def expand(self):
shutil.move(os.path.join(tarball_container, f),
os.path.join(self.stage.path, f))
os.rmdir(tarball_container)
-
+ if not files:
+ os.rmdir(tarball_container)
# Set the wd back to the stage when done.
self.stage.chdir()
diff --git a/lib/spack/spack/patch.py b/lib/spack/spack/patch.py
index 0bd9f5d29d363de9e2642d08ed239b61b34e3d49..ee8374831920201ca13ebc7bfcb54df59ab3586c 100644
--- a/lib/spack/spack/patch.py
+++ b/lib/spack/spack/patch.py
@@ -24,62 +24,106 @@
##############################################################################
import os
-from llnl.util.filesystem import join_path
-
import spack
-import spack.stage
import spack.error
+import spack.stage
+import spack.fetch_strategy as fs
+from llnl.util.filesystem import join_path
from spack.util.executable import which
-# Patch tool for patching archives.
-_patch = which("patch", required=True)
-
class Patch(object):
- """This class describes a patch to be applied to some expanded
- source code."""
+ """Base class to describe a patch that needs to be applied to some
+ expanded source code.
+ """
+
+ @staticmethod
+ def create(pkg, path_or_url, level, **kwargs):
+ """
+ Factory method that creates an instance of some class derived from
+ Patch
+
+ Args:
+ pkg: package that needs to be patched
+ path_or_url: path or url where the patch is found
+ level: patch level
+
+ Returns:
+ instance of some Patch class
+ """
+ # Check if we are dealing with a URL
+ if '://' in path_or_url:
+ return UrlPatch(pkg, path_or_url, level, **kwargs)
+ # Assume patches are stored in the repository
+ return FilePatch(pkg, path_or_url, level)
def __init__(self, pkg, path_or_url, level):
- self.pkg_name = pkg.name
+ # Check on level (must be an integer > 0)
+ if not isinstance(level, int) or not level >= 0:
+ raise ValueError("Patch level needs to be a non-negative integer.")
+ # Attributes shared by all patch subclasses
self.path_or_url = path_or_url
- self.path = None
- self.url = None
self.level = level
+ # self.path needs to be computed by derived classes
+ # before a call to apply
+ self.path = None
if not isinstance(self.level, int) or not self.level >= 0:
raise ValueError("Patch level needs to be a non-negative integer.")
- if '://' in path_or_url:
- self.url = path_or_url
- else:
- pkg_dir = spack.repo.dirname_for_package_name(self.pkg_name)
- self.path = join_path(pkg_dir, path_or_url)
- if not os.path.isfile(self.path):
- raise NoSuchPatchFileError(pkg_name, self.path)
-
def apply(self, stage):
- """Fetch this patch, if necessary, and apply it to the source
- code in the supplied stage.
+ """Apply the patch at self.path to the source code in the
+ supplied stage
+
+ Args:
+ stage: stage for the package that needs to be patched
"""
stage.chdir_to_source()
+ # Use -N to allow the same patches to be applied multiple times.
+ _patch = which("patch", required=True)
+ _patch('-s', '-p', str(self.level), '-i', self.path)
+
+
+class FilePatch(Patch):
+ """Describes a patch that is retrieved from a file in the repository"""
+ def __init__(self, pkg, path_or_url, level):
+ super(FilePatch, self).__init__(pkg, path_or_url, level)
- patch_stage = None
- try:
- if self.url:
- # use an anonymous stage to fetch the patch if it is a URL
- patch_stage = spack.stage.Stage(self.url)
- patch_stage.fetch()
- patch_file = patch_stage.archive_file
- else:
- patch_file = self.path
-
- # Use -N to allow the same patches to be applied multiple times.
- _patch('-s', '-p', str(self.level), '-i', patch_file)
-
- finally:
- if patch_stage:
- patch_stage.destroy()
+ pkg_dir = spack.repo.dirname_for_package_name(pkg.name)
+ self.path = join_path(pkg_dir, path_or_url)
+ if not os.path.isfile(self.path):
+ raise NoSuchPatchFileError(pkg.name, self.path)
+
+
+class UrlPatch(Patch):
+ """Describes a patch that is retrieved from a URL"""
+ def __init__(self, pkg, path_or_url, level, **kwargs):
+ super(UrlPatch, self).__init__(pkg, path_or_url, level)
+ self.url = path_or_url
+ self.md5 = kwargs.get('md5')
+
+ def apply(self, stage):
+ """Retrieve the patch in a temporary stage, computes
+ self.path and calls `super().apply(stage)`
+
+ Args:
+ stage: stage for the package that needs to be patched
+ """
+ fetcher = fs.URLFetchStrategy(self.url, digest=self.md5)
+ mirror = join_path(
+ os.path.dirname(stage.mirror_path),
+ os.path.basename(self.url)
+ )
+ with spack.stage.Stage(fetcher, mirror_path=mirror) as patch_stage:
+ patch_stage.fetch()
+ patch_stage.check()
+ patch_stage.cache_local()
+ patch_stage.expand_archive()
+ self.path = os.path.abspath(
+ os.listdir(patch_stage.path).pop()
+ )
+ super(UrlPatch, self).apply(stage)
class NoSuchPatchFileError(spack.error.SpackError):
diff --git a/lib/spack/spack/stage.py b/lib/spack/spack/stage.py
index c0dfbba98716fa3a5f9bea9aece529a33be86a08..7e6b54379910ee4d3326f9f64bbc22f4ab8744d4 100644
--- a/lib/spack/spack/stage.py
+++ b/lib/spack/spack/stage.py
@@ -545,6 +545,10 @@ def chdir_to_source(self):
def archive_file(self):
return self[0].archive_file
+ @property
+ def mirror_path(self):
+ return self[0].mirror_path
+
class DIYStage(object):
"""Simple class that allows any directory to be a spack stage."""
diff --git a/lib/spack/spack/test/versions.py b/lib/spack/spack/test/versions.py
index 9b4dc29f356080bec4952bd679529ae61cfeafd2..c1d427783c777c2da0ba9a40cfbfb6f72571ac88 100644
--- a/lib/spack/spack/test/versions.py
+++ b/lib/spack/spack/test/versions.py
@@ -392,6 +392,7 @@ def test_formatted_strings(self):
self.assertEqual(v.dotted, '1.2.3')
self.assertEqual(v.dashed, '1-2-3')
self.assertEqual(v.underscored, '1_2_3')
+ self.assertEqual(v.joined, '123')
def test_repr_and_str(self):
diff --git a/lib/spack/spack/util/compression.py b/lib/spack/spack/util/compression.py
index 982a02d0216b2baddc3599cc9fa82a24d8367d2c..806465dc4e7f97c875ddbd042eeb0a0728154ddb 100644
--- a/lib/spack/spack/util/compression.py
+++ b/lib/spack/spack/util/compression.py
@@ -46,6 +46,9 @@ def decompressor_for(path, extension=None):
path.endswith('.zip')):
unzip = which('unzip', required=True)
return unzip
+ if extension and re.match(r'gz', extension):
+ gunzip = which('gunzip', required=True)
+ return gunzip
tar = which('tar', required=True)
tar.add_default_arg('-xf')
return tar
diff --git a/lib/spack/spack/version.py b/lib/spack/spack/version.py
index 67a22f4660abe07d3da7100e8046d1d57495f2b2..0d68a709e8615186911861db17a6eb9333534cd0 100644
--- a/lib/spack/spack/version.py
+++ b/lib/spack/spack/version.py
@@ -146,6 +146,10 @@ def underscored(self):
def dashed(self):
return '-'.join(str(x) for x in self.version)
+ @property
+ def joined(self):
+ return ''.join(str(x) for x in self.version)
+
def up_to(self, index):
"""Return a version string up to the specified component, exclusive.
e.g., if this is 10.8.2, self.up_to(2) will return '10.8'.
diff --git a/var/spack/repos/builtin.mock/packages/externalvirtual/package.py b/var/spack/repos/builtin.mock/packages/externalvirtual/package.py
index 1f3553014b2722c3de12f07b6d493f7974715d47..6310a17bc94f49a14054fec0724c7593a507bc23 100644
--- a/var/spack/repos/builtin.mock/packages/externalvirtual/package.py
+++ b/var/spack/repos/builtin.mock/packages/externalvirtual/package.py
@@ -31,8 +31,10 @@ class Externalvirtual(Package):
version('1.0', '1234567890abcdef1234567890abcdef')
version('2.0', '234567890abcdef1234567890abcdef1')
+ version('2.1', '34567890abcdef1234567890abcdef12')
+ version('2.2', '4567890abcdef1234567890abcdef123')
- provides('stuff')
+ provides('stuff', when='@1.0:')
def install(self, spec, prefix):
pass
diff --git a/var/spack/repos/builtin.mock/packages/othervirtual/package.py b/var/spack/repos/builtin.mock/packages/othervirtual/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..83bc07df98abefb6efefc1fcd949963cda1d6f3b
--- /dev/null
+++ b/var/spack/repos/builtin.mock/packages/othervirtual/package.py
@@ -0,0 +1,37 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class Othervirtual(Package):
+ homepage = "http://somewhere.com"
+ url = "http://somewhere.com/stuff-1.0.tar.gz"
+
+ version('1.0', '67890abcdef1234567890abcdef12345')
+
+ provides('stuff')
+
+ def install(self, spec, prefix):
+ pass
diff --git a/var/spack/repos/builtin/packages/armadillo/package.py b/var/spack/repos/builtin/packages/armadillo/package.py
index fdd682f5e5ade8775d2eb6f1f8b4b23f4b936518..2336da45209ece79383b644d280fd6fe550f965a 100644
--- a/var/spack/repos/builtin/packages/armadillo/package.py
+++ b/var/spack/repos/builtin/packages/armadillo/package.py
@@ -33,6 +33,7 @@ class Armadillo(Package):
homepage = "http://arma.sourceforge.net/"
url = "http://sourceforge.net/projects/arma/files/armadillo-7.200.1.tar.xz"
+ version('7.500.0', '7d316fdf3c3c7ea92b64704180ae315d')
version('7.200.2', 'b21585372d67a8876117fd515d8cf0a2')
version('7.200.1', 'ed86d6df0058979e107502e1fe3e469e')
diff --git a/var/spack/repos/builtin/packages/cdd/package.py b/var/spack/repos/builtin/packages/cdd/package.py
index bff942af2560b453f4a25fb3ad0751f17861ea43..4a0a0aefef751a84852229bd8d8e83083652b2b6 100644
--- a/var/spack/repos/builtin/packages/cdd/package.py
+++ b/var/spack/repos/builtin/packages/cdd/package.py
@@ -35,16 +35,16 @@ class Cdd(Package):
homepage = "https://www.inf.ethz.ch/personal/fukudak/cdd_home/cdd.html"
url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-061a.tar.gz"
- def url_for_version(self, version):
- return ("ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-%s.tar.gz" %
- str(version.dotted).replace('.', ''))
-
version('0.61a', '22c24a7a9349dd7ec0e24531925a02d9')
depends_on("libtool", type="build")
patch("Makefile.spack.patch")
+ def url_for_version(self, version):
+ url = "ftp://ftp.ifor.math.ethz.ch/pub/fukuda/cdd/cdd-{0}.tar.gz"
+ return url.format(version.joined)
+
def install(self, spec, prefix):
# The Makefile isn't portable; use our own instead
makeargs = ["-f", "Makefile.spack", "PREFIX=%s" % prefix]
diff --git a/var/spack/repos/builtin/packages/cfitsio/package.py b/var/spack/repos/builtin/packages/cfitsio/package.py
index 35d9662f6f66ae2f1bef9ca028ee40f4108cd588..79af31ae216cb947fc94ff5dd36558e8a984fbd6 100644
--- a/var/spack/repos/builtin/packages/cfitsio/package.py
+++ b/var/spack/repos/builtin/packages/cfitsio/package.py
@@ -34,9 +34,9 @@ class Cfitsio(Package):
version('3.370', 'abebd2d02ba5b0503c633581e3bfa116')
- def url_for_version(self, v):
+ def url_for_version(self, version):
url = 'ftp://heasarc.gsfc.nasa.gov/software/fitsio/c/cfitsio{0}.tar.gz'
- return url.format(str(v).replace('.', ''))
+ return url.format(version.joined)
def install(self, spec, prefix):
configure('--prefix=' + prefix)
diff --git a/var/spack/repos/builtin/packages/cryptopp/package.py b/var/spack/repos/builtin/packages/cryptopp/package.py
index e9294a14a6d45b57d1e79395ab1adea911dde090..c92f262a9a4aef47c8e0a00dc17981b667f4e982 100644
--- a/var/spack/repos/builtin/packages/cryptopp/package.py
+++ b/var/spack/repos/builtin/packages/cryptopp/package.py
@@ -36,12 +36,15 @@ class Cryptopp(Package):
"""
homepage = "http://www.cryptopp.com"
- base_url = "http://www.cryptopp.com"
version('5.6.3', '3c5b70e2ec98b7a24988734446242d07')
version('5.6.2', '7ed022585698df48e65ce9218f6c6a67')
version('5.6.1', '96cbeba0907562b077e26bcffb483828')
+ def url_for_version(self, version):
+ url = "{0}/{1}{2}.zip"
+ return url.format(self.homepage, self.name, version.joined)
+
def install(self, spec, prefix):
make()
@@ -51,7 +54,3 @@ def install(self, spec, prefix):
mkdirp(prefix.lib)
install('libcryptopp.a', prefix.lib)
-
- def url_for_version(self, version):
- version_string = str(version).replace('.', '')
- return '%s/cryptopp%s.zip' % (Cryptopp.base_url, version_string)
diff --git a/var/spack/repos/builtin/packages/glew/package.py b/var/spack/repos/builtin/packages/glew/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..5df7c8642fb46c0a24d663ee577f86477ad498c4
--- /dev/null
+++ b/var/spack/repos/builtin/packages/glew/package.py
@@ -0,0 +1,51 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class Glew(Package):
+ """The OpenGL Extension Wrangler Library."""
+
+ homepage = "http://glew.sourceforge.net/"
+ url = "https://sourceforge.net/projects/glew/files/glew/2.0.0/glew-2.0.0.tgz/download"
+
+ version('2.0.0', '2a2cd7c98f13854d2fcddae0d2b20411')
+
+ depends_on("cmake", type='build')
+
+ def install(self, spec, prefix):
+ options = []
+ options.extend(std_cmake_args)
+
+ with working_dir('build'):
+ cmake('./cmake/', *options)
+
+ # https://github.com/Homebrew/legacy-homebrew/issues/22025
+ # Note: This file is generated only after cmake is run
+ filter_file(r'Requires: glu',
+ (''), '../glew.pc')
+
+ make()
+ make("install")
diff --git a/var/spack/repos/builtin/packages/gource/package.py b/var/spack/repos/builtin/packages/gource/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..d8ae8b6506d6dcbbc129b46e0abc26ab27969806
--- /dev/null
+++ b/var/spack/repos/builtin/packages/gource/package.py
@@ -0,0 +1,63 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class Gource(Package):
+ """Software version control visualization."""
+
+ homepage = "http://gource.io"
+ url = "https://github.com/acaudwell/Gource/releases/download/gource-0.44/gource-0.44.tar.gz"
+
+ version('0.44', '79cda1bfaad16027d59cce55455bfab88b57c69d')
+
+ depends_on('automake', type='build')
+ depends_on('autoconf', type='build')
+ depends_on('libtool', type='build')
+ depends_on('glm', type='build')
+ depends_on('pkg-config', type='build')
+
+ depends_on('freetype@2.0:')
+ depends_on('pcre')
+ depends_on('boost@1.46:+filesystem+system')
+ depends_on('glew')
+ depends_on('jpeg')
+ depends_on('libpng')
+ depends_on('pcre')
+ depends_on('sdl2')
+ depends_on('sdl2_image')
+
+ def install(self, spec, prefix):
+ make_args = ['--prefix=%s' % prefix,
+ '--disable-dependency-tracking',
+ '--without-x',
+ '--with-boost=%s' % spec['boost'].prefix]
+
+ autoreconf('-i')
+ configure(*make_args)
+ make()
+
+ make("install",
+ parallel=False)
diff --git a/var/spack/repos/builtin/packages/lrslib/package.py b/var/spack/repos/builtin/packages/lrslib/package.py
index 68a907ea59a43d35606e731c68a669620f24f44f..3825867bb6603e6b7caa3668b438e081de053377 100644
--- a/var/spack/repos/builtin/packages/lrslib/package.py
+++ b/var/spack/repos/builtin/packages/lrslib/package.py
@@ -33,10 +33,6 @@ class Lrslib(Package):
homepage = "http://cgm.cs.mcgill.ca/~avis/C/lrs.html"
url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-062.tar.gz"
- def url_for_version(self, version):
- return ("http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-%s.tar.gz" %
- ('0' + str(version).replace('.', '')))
-
version('6.2', 'be5da7b3b90cc2be628dcade90c5d1b9')
version('6.1', '0b3687c8693cd7d1f234a3f65e147551')
version('6.0', 'd600a2e62969ad03f7ab2f85f1b3709c')
@@ -51,6 +47,10 @@ def url_for_version(self, version):
patch("Makefile.spack.patch")
+ def url_for_version(self, version):
+ url = "http://cgm.cs.mcgill.ca/~avis/C/lrslib/archive/lrslib-0{0}.tar.gz"
+ return url.format(version.joined)
+
def install(self, spec, prefix):
# The Makefile isn't portable; use our own instead
makeargs = ["-f", "Makefile.spack",
diff --git a/var/spack/repos/builtin/packages/mumps/package.py b/var/spack/repos/builtin/packages/mumps/package.py
index 7bc113472b66314ddd6206314d3677205fea1a0e..fcb6549d2976e9780c805993d597ec8d81e52e43 100644
--- a/var/spack/repos/builtin/packages/mumps/package.py
+++ b/var/spack/repos/builtin/packages/mumps/package.py
@@ -64,6 +64,7 @@ class Mumps(Package):
depends_on('metis@5:', when='+metis')
depends_on('parmetis', when="+parmetis")
depends_on('blas')
+ depends_on('lapack')
depends_on('scalapack', when='+mpi')
depends_on('mpi', when='+mpi')
@@ -78,8 +79,9 @@ def write_makefile_inc(self):
raise RuntimeError(
'You cannot use the variants parmetis or ptscotch without mpi')
- blas = self.spec['blas'].blas_libs
- makefile_conf = ["LIBBLAS = %s" % blas.ld_flags]
+ lapack_blas = (self.spec['lapack'].lapack_libs +
+ self.spec['blas'].blas_libs)
+ makefile_conf = ["LIBBLAS = %s" % lapack_blas.joined()]
orderings = ['-Dpord']
@@ -154,7 +156,13 @@ def write_makefile_inc(self):
# TODO: change the value to the correct one according to the
# compiler possible values are -DAdd_, -DAdd__ and/or -DUPPER
- makefile_conf.append("CDEFS = -DAdd_")
+ if self.compiler.name == 'intel':
+ # Intel Fortran compiler provides the main() function so
+ # C examples linked with the Fortran compiler require a
+ # hack defined by _DMAIN_COMP (see examples/c_example.c)
+ makefile_conf.append("CDEFS = -DAdd_ -DMAIN_COMP")
+ else:
+ makefile_conf.append("CDEFS = -DAdd_")
if '+shared' in self.spec:
if sys.platform == 'darwin':
diff --git a/var/spack/repos/builtin/packages/nag/package.py b/var/spack/repos/builtin/packages/nag/package.py
index 792e3fe3c7ad27e28511dc3cf5eed8df781ed3b7..66cb2a6a54d8e3ef5d2038921a8520a8d4deb2da 100644
--- a/var/spack/repos/builtin/packages/nag/package.py
+++ b/var/spack/repos/builtin/packages/nag/package.py
@@ -30,7 +30,7 @@ class Nag(Package):
"""The NAG Fortran Compiler."""
homepage = "http://www.nag.com/nagware/np.asp"
- version('6.1', '1e29d9d435b7ccc2842a320150b28ba4')
+ version('6.1', 'f49bd548e0d5e2458b2dabb3ee01341a')
version('6.0', '3fa1e7f7b51ef8a23e6c687cdcad9f96')
# Licensing
@@ -43,8 +43,8 @@ class Nag(Package):
def url_for_version(self, version):
# TODO: url and checksum are architecture dependent
# TODO: We currently only support x86_64
- return 'http://www.nag.com/downloads/impl/npl6a%sna_amd64.tgz' % str(
- version).replace('.', '')
+ url = 'http://www.nag.com/downloads/impl/npl6a{0}na_amd64.tgz'
+ return url.format(version.joined)
def install(self, spec, prefix):
# Set installation directories
diff --git a/var/spack/repos/builtin/packages/nauty/package.py b/var/spack/repos/builtin/packages/nauty/package.py
index 167edfe8965d612b2fa7ddeadfdb1d47b1147c76..0d5eed251bea4f117188ec5d4713b770baaabe96 100644
--- a/var/spack/repos/builtin/packages/nauty/package.py
+++ b/var/spack/repos/builtin/packages/nauty/package.py
@@ -33,14 +33,14 @@ class Nauty(Package):
homepage = "http://pallini.di.uniroma1.it/index.html"
url = "http://pallini.di.uniroma1.it/nauty26r7.tar.gz"
- def url_for_version(self, version):
- return ("http://pallini.di.uniroma1.it/nauty%s.tar.gz" %
- str(version).replace('.', ''))
-
version('2.6r7', 'b2b18e03ea7698db3fbe06c5d76ad8fe')
version('2.6r5', '91b03a7b069962e94fc9aac8831ce8d2')
version('2.5r9', 'e8ecd08b0892a1fb13329c147f08de6d')
+ def url_for_version(self, version):
+ url = "http://pallini.di.uniroma1.it/nauty{0}.tar.gz"
+ return url.format(version.joined)
+
def install(self, spec, prefix):
configure('--prefix=%s' % prefix)
make()
diff --git a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch b/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch
deleted file mode 100755
index eda3c42ca9bd0006910ec65fed12de2078e5bfc7..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/Config_libs66.patch
+++ /dev/null
@@ -1,46 +0,0 @@
-Index: src/config/makefile.h
-===================================================================
---- src/config/makefile.h (revision 27729)
-+++ src/config/makefile.h (revision 27844)
-@@ -2257,11 +2258,7 @@
- DEFINES += -DFDIST
- endif
-
--_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}')
--
--ifeq ($(_TOOLS_BUILD),Y)
- _USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}')
--endif
-
- ifeq ($(_USE_SCALAPACK),Y)
- DEFINES += -DSCALAPACK
-@@ -2286,8 +2283,8 @@
- -brename:.pdgetrf_,.pdgetrf \
- -brename:.pdgetrs_,.pdgetrs
- endif
-- CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS)
- endif
-+ CORE_LIBS += $(ELPA) $(SCALAPACK)
-
- ifdef USE_64TO32
- CORE_LIBS += -l64to32
-@@ -2436,18 +2433,11 @@
- DEFINES += -DUSE_F90_ALLOCATABLE
- endif
-
--ifeq ($(_TOOLS_BUILD),Y)
- # lower level libs used by communication libraries
- COMM_LIBS= $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-)
- COMM_LIBS += $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-)
- #comex bit
--HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}')
--ifeq ($(HAVE_COMEX),Y)
--COMM_LIBS += $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-)
--#we often need pthread, let's add it
--COMM_LIBS += -lpthread
--endif
--endif
-+COMM_LIBS += $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread
- ifdef COMM_LIBS
- CORE_LIBS += $(COMM_LIBS)
- endif
diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch
deleted file mode 100644
index 6d903923b536f39e1ff2eec30fa4f12dc5d62657..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch
+++ /dev/null
@@ -1,40 +0,0 @@
-Index: src/config/makefile.h
-===================================================================
---- src/config/makefile.h (revision 28470)
-+++ src/config/makefile.h (revision 28471)
-@@ -910,6 +910,7 @@
- GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
- GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
- GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
-+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true)
- endif
- ifeq ($(GNU_GE_4_6),true)
- DEFINES += -DGCC46
-@@ -921,6 +922,9 @@
-
- FOPTIONS += -Warray-bounds
- endif
-+ ifeq ($(GNU_GE_6),true)
-+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
-+ endif
- ifdef USE_OPENMP
- FOPTIONS += -fopenmp
- LDOPTIONS += -fopenmp
-@@ -1067,6 +1071,7 @@
- GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
- GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
- GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
-+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true)
- ifeq ($(GNU_GE_4_6),true)
- DEFINES += -DGCC46
- endif
-@@ -1076,6 +1081,9 @@
- #gone FFLAGS_FORGA += -fno-aggressive-loop-optimizations
- FOPTIONS += -Warray-bounds
- endif # GNU_GE_4_8
-+ ifeq ($(GNU_GE_6),true)
-+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
-+ endif
- endif # GNUMAJOR
-
- ifdef USE_OPENMP
diff --git a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch b/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch
deleted file mode 100755
index 20964015a748a5ed95283934f25f3cd87d017c92..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch
+++ /dev/null
@@ -1,21 +0,0 @@
---- src/config/makefile.h.orig 2016-07-22 08:45:52.100229544 -0700
-+++ src/config/makefile.h 2016-07-22 08:49:00.321422169 -0700
-@@ -1565,6 +1565,7 @@
- GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
- GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
- endif
-+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true)
- ifeq ($(GNU_GE_4_6),true)
- DEFINES += -DGCC46
- endif
-@@ -1942,6 +1943,10 @@
- FOPTIMIZE += -O3
- FOPTIMIZE += -mfpmath=sse -ffast-math
- FOPTIMIZE += -fprefetch-loop-arrays #-ftree-loop-linear
-+ ifeq ($(GNU_GE_6),true)
-+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
-+ endif
-+
- ifeq ($(GNU_GE_4_8),true)
- FOPTIMIZE += -ftree-vectorize -fopt-info-vec
- endif
diff --git a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch b/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch
deleted file mode 100644
index 5bc7607050c0c229ef57519256262a6fe037c525..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/Util_getppn.patch
+++ /dev/null
@@ -1,15 +0,0 @@
-Index: src/util/util_getppn.c
-===================================================================
---- src/util/util_getppn.c (revision 27443)
-+++ src/util/util_getppn.c (working copy)
-@@ -32,7 +33,9 @@
- void FATR util_getppn_(Integer *ppn_out){
-
- #if defined(__bgq__)
-- *ppn_out = Kernel_ProcessCount();
-+ *ppn_out = (Integer) Kernel_ProcessCount();
-+ return;
-+ if(0) {
- #elif MPI_VERSION >= 3
-
- int err;
diff --git a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch b/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch
deleted file mode 100755
index 44005c0af34ad3da9023be2a36bd870a331d5c42..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch
+++ /dev/null
@@ -1,21 +0,0 @@
-Index: src/util/GNUmakefile
-===================================================================
---- src/util/GNUmakefile (revision 27774)
-+++ src/util/GNUmakefile (revision 27782)
-@@ -234,7 +234,7 @@
-
- USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \
- ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \
-- util_test_cholesky.F
-+ util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F
-
- ifdef SPEECH
- LIB_DEFINES += -DSPEECH
-@@ -254,6 +254,7 @@
- ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
- DEFINES += -DNEED_LOC
- LIB_DEFINES += -DNO_UTIL_TESTS
-+LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel
- endif
-
- ifdef SLURM
diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch
deleted file mode 100755
index 81061a983a033119c98f2f6f76654db98425ba8f..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch
+++ /dev/null
@@ -1,26 +0,0 @@
-Index: src/nwdft/scf_dft/dft_scf.F
-===================================================================
---- src/nwdft/scf_dft/dft_scf.F (revision 28116)
-+++ src/nwdft/scf_dft/dft_scf.F (revision 28117)
-@@ -1884,6 +1884,13 @@
- if (abs(Edisp).gt.0.0d0) then
- write(LuOut,224)Edisp
- endif
-+ if (cosmo_on.and.cosmo_phase.eq.2) then
-+ if (do_cosmo_smd) then
-+ write(LuOut,225) ecosmo+gcds
-+ else
-+ write(LuOut,225) ecosmo
-+ end if
-+ endif
- if (do_zora) write(luout,2221) ener_scal
- write(luout,2222) rho_n
- write(luout,2223) dft_time
-@@ -2457,6 +2464,7 @@
- & ' Correlation energy =', f22.12/
- & ' Nuclear repulsion energy =', f22.12/)
- 224 format(' Dispersion correction =', f22.12/)
-+ 225 format(' COSMO energy =', f22.12/)
- c
- 2221 format(' Scaling correction =', f22.12/)
- 2222 format(' Numeric. integr. density =', f22.12/)
diff --git a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch b/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch
deleted file mode 100755
index 2f56e268ab7c1b6aec34d01b96f423c6b168947a..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch
+++ /dev/null
@@ -1,172 +0,0 @@
-Index: src/solvation/hnd_cosmo_lib.F
-===================================================================
---- src/solvation/hnd_cosmo_lib.F (revision 27880)
-+++ src/solvation/hnd_cosmo_lib.F (revision 27881)
-@@ -92,26 +92,32 @@
- c & i_init,init))
- c & call errquit('hnd_cosset, malloc of init failed',911,MA_ERR)
- c
-- stat = .true.
-- stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)
-- stat = stat.and.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20)
-- stat = stat.and.ma_push_get(mt_int, nat,"nspa",l_i30,i30)
-- stat = stat.and.ma_push_get(mt_int, nat,"nppa",l_i40,i40)
-- stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)
-- stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)
-- stat = stat.and.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70)
-- stat = stat.and.ma_push_get(mt_log, mxface*nat,"insseg",
-- & l_i80,i80)
-- stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",
-- & l_i90,i90)
-- stat = stat.and.ma_push_get(mt_int, mxface*nat,"ijkspa",
-- & l_i100,i100)
-- stat = stat.and.ma_push_get(mt_int, mxface*nat,"numpps",
-- & l_i110,i110)
-- stat = stat.and.ma_push_get(mt_dbl,3*mxapex ,"apex",
-- & l_i120,i120)
-- stat = stat.and.ma_push_get(mt_dbl, mxface*nat,"xyzff",
-- & l_i130,i130)
-+ if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10))
-+ c call errquit('hndcosset: not enuf mem',0,MA_ERR)
-+ if(.not.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20))
-+ c call errquit('hndcosset: not enuf mem',1,MA_ERR)
-+ if(.not.ma_push_get(mt_int, nat,"nspa",l_i30,i30))
-+ c call errquit('hndcosset: not enuf mem',2,MA_ERR)
-+ if(.not.ma_push_get(mt_int, nat,"nppa",l_i40,i40))
-+ c call errquit('hndcosset: not enuf mem',3,MA_ERR)
-+ if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50))
-+ c call errquit('hndcosset: not enuf mem',4,MA_ERR)
-+ if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60))
-+ c call errquit('hndcosset: not enuf mem',5,MA_ERR)
-+ if(.not.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70))
-+ c call errquit('hndcosset: not enuf mem',6,MA_ERR)
-+ if(.not.ma_push_get(mt_log, mxface*nat,"insseg",l_i80,i80))
-+ c call errquit('hndcosset: not enuf mem',7,MA_ERR)
-+ if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90))
-+ c call errquit('hndcosset: not enuf mem',8,MA_ERR)
-+ if(.not.ma_push_get(mt_int, mxface*nat,"ijkspa",l_i100,i100))
-+ c call errquit('hndcosset: not enuf mem',9,MA_ERR)
-+ if(.not.ma_push_get(mt_int, mxface*nat,"numpps",l_i110,i110))
-+ c call errquit('hndcosset: not enuf mem',10,MA_ERR)
-+ if(.not.ma_push_get(mt_dbl,3*mxapex ,"apex",l_i120,i120))
-+ c call errquit('hndcosset: not enuf mem',11,MA_ERR)
-+ if(.not.ma_push_get(mt_dbl, mxface*nat,"xyzff",l_i130,i130))
-+ c call errquit('hndcosset: not enuf mem',12,MA_ERR)
- c i10 =init ! xyzatm(3,nat)
- c i20 =i10 +3*nat ! ratm( nat)
- c i30 =i20 + nat ! nspa( nat)
-@@ -129,9 +135,10 @@
- c
- call hnd_cossrf(nat,c,radius,nat,mxface,mxapex,
- 1 dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40),
-- 2 int_mb(i50),dbl_mb(i60),int_mb(i70),
-- 3 log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110),
-+ 2 int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80),
-+ 3 dbl_mb(i90),int_mb(i100),int_mb(i110),
- 4 dbl_mb(i120),dbl_mb(i130),rtdb)
-+
- c
- c ----- release memory block -----
- c
-@@ -157,7 +164,7 @@
- #include "global.fh"
- #include "stdio.fh"
- #include "cosmoP.fh"
--c
-+#include "mafdecls.fh"
- integer rtdb, nat
- integer mxatm
- integer mxfac
-@@ -261,6 +268,7 @@
- c
- c ----- create -solvent accessible surface- of the molecule -----
- c
-+
- call hnd_cossas(nat,xyzatm,ratm,mxatm,
- 1 nspa,nppa,xyzspa,ijkspa,
- 2 nseg,nfac,xyzseg,ijkseg,insseg,
-@@ -366,6 +374,7 @@
- #include "stdio.fh"
- #include "bq.fh"
- #include "prop.fh"
-+cnew
- #include "cosmoP.fh"
- c
- integer rtdb !< [Input] The RTDB handle
-@@ -410,7 +419,6 @@
- integer numpps( mxface,mxatom)
- double precision xyzff( mxface,mxatom)
- double precision zero, one
-- data zero /0.0d+00/
- data one /1.0d+00/
- integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
- integer l_efclb, k_efclb, k_efciat, l_efciat
-@@ -464,7 +472,7 @@
- do i=1,mxface
- ijkspa(i,iat)=0
- numpps(i,iat)=0
-- xyzff(i,iat)=zero
-+ xyzff(i,iat)=0d0
- enddo
- enddo
- c
-@@ -473,7 +481,7 @@
- c
- do iat=1,nat
- c
-- if(ratm(iat).ne.zero) then
-+ if(ratm(iat).ne.0d0) then
- do iseg=1,nseg
- ijkspa(iseg,iat)=ijkseg(iseg)
- xyzff(iseg,iat)=one
-@@ -515,7 +523,7 @@
- enddo
- endif
- else if (do_cosmo_model.eq.DO_COSMO_YK) then
-- if((jat.ne.iat).and.(ratm(jat).ne.zero)
-+ if((jat.ne.iat).and.(ratm(jat).ne.0d0)
- 1 .and.(dij.lt.(ratm(iat)+rout(jat)))) then
- do iseg=1,nseg
- dum=dist(xyzspa(1,iseg,iat),
-@@ -615,7 +623,7 @@
- c
- nefc = 0
- do iat=1,nat
-- if(ratm(iat).ne.zero) then
-+ if(ratm(iat).ne.0d0) then
- do iseg=1,nseg
- if(.not.insseg(iseg,iat)) nefc = nefc+1
- enddo
-@@ -639,11 +647,11 @@
- c save segment surfaces
- c save segment to atom mapping
- c
-- srfmol=zero
-- volmol=zero
-+ srfmol=0d0
-+ volmol=0d0
- ief =0
- do iat=1,nat
-- if(ratm(iat).ne.zero) then
-+ if(ratm(iat).ne.0d0) then
- if (do_cosmo_model.eq.DO_COSMO_KS) then
- ratm_real=ratm(iat)-rsolv/bohr
- else if (do_cosmo_model.eq.DO_COSMO_YK) then
-@@ -720,7 +728,7 @@
- endif
- c
- do ief=1,nefc
-- dbl_mb(k_efcz+ief-1)=zero
-+ dbl_mb(k_efcz+ief-1)=0d0
- enddo
- do ief=1,nefc
- byte_mb(k_efclb+(ief-1)*8)=' '
-@@ -877,6 +885,8 @@
- implicit double precision (a-h,o-z)
- #include "global.fh"
- #include "stdio.fh"
-+cnew
-+#include "cosmoP.fh"
- c
- c ----- starting from -icosahedron- -----
- c
diff --git a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch b/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch
deleted file mode 100755
index 39db87ea7dbff7f9059e530b6af4356fc8dde3a3..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch
+++ /dev/null
@@ -1,45 +0,0 @@
-Index: src/dplot/dplot_input.F
-===================================================================
---- src/dplot/dplot_input.F (revision 27986)
-+++ src/dplot/dplot_input.F (revision 27987)
-@@ -63,6 +63,7 @@
- iroot = 1
- ltransden = .true.
- ldiffden = .false.
-+ tol_rho = 1d-40
- c
- c try to get a scf movecs
- c
-@@ -263,10 +264,10 @@
- goto 10
- c
- 1998 continue
-- tol_rho = 1d-15
- If (.not. inp_f(tol_rho))
- & Call ErrQuit('DPlot_Input: failed to read tol_rho',0,
- & INPUT_ERR)
-+ tol_rho=max(1d-99,tol_rho)
- goto 10
- c
- 1999 continue
-Index: src/dplot/dplot_dump.F
-===================================================================
---- src/dplot/dplot_dump.F (revision 27986)
-+++ src/dplot/dplot_dump.F (revision 27987)
-@@ -90,7 +90,7 @@
- . No_Of_Spacings(3))
- 99498 format(6E13.5)
- enddo
-- else
-+ else
- Do i = 1, nGrid
- Write(Out_Unit,'(f15.10)')values(i)
- End Do
-@@ -107,6 +107,7 @@
- End Do
- AppCh = Sum*Volume
- Write(LuOut,*)
-+ Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho
- Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum
- Write(LuOut,'(a,f30.5)')' Integration volume = ',volume
- Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh
diff --git a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch b/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch
deleted file mode 100755
index 24c777d78d0797ef66b0127eafde697a9f531c63..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch
+++ /dev/null
@@ -1,13 +0,0 @@
-Index: src/driver/opt_drv.F
-===================================================================
---- src/driver/opt_drv.F (revision 28005)
-+++ src/driver/opt_drv.F (revision 28006)
-@@ -1641,7 +1641,7 @@
- double precision lattice(6), scaler(3) ! periodic scaling
- double precision dum1,dum2,dum3
- double precision smalleig
-- parameter (smalleig = 1.0d-4)
-+ parameter (smalleig = 1.0d-8)
- logical geom_print_zmatrix
- external geom_print_zmatrix
- logical ophigh
diff --git a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch b/var/spack/repos/builtin/packages/nwchem/ga_argv.patch
deleted file mode 100755
index ba13484f7e489dd51d870e43fc11989b7e324fe0..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/ga_argv.patch
+++ /dev/null
@@ -1,24 +0,0 @@
-Index: src/tools/ga-5-4/gaf2c/gaf2c.c
-===================================================================
---- src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10630)
-+++ src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10631)
-@@ -106,6 +106,7 @@
- }
- *argc = iargc;
- *argv = iargv;
-+ iargv[iargc] = 0;
- }
-
-
-Index: src/tools/ga-5-4/tcgmsg/fapi.c
-===================================================================
---- src/tools/ga-5-4/tcgmsg/fapi.c (revision 10630)
-+++ src/tools/ga-5-4/tcgmsg/fapi.c (revision 10631)
-@@ -197,6 +197,7 @@
- argv[i] = strdup(arg);
- }
-
-+ argv[argc] = 0;
- tcgi_pbegin(argc, argv);
- free(argv);
- }
diff --git a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch b/var/spack/repos/builtin/packages/nwchem/ga_defs.patch
deleted file mode 100755
index f7fc469665c7e37adda8b2e3f80cc31b077a8a7b..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/ga_defs.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-Index: src/util/util_mpinap.c
-===================================================================
---- src/util/util_mpinap.c (revision 28079)
-+++ src/util/util_mpinap.c (revision 28083)
-@@ -17,7 +17,7 @@
- #ifdef MPI
- MPI_Comm_rank(MPI_COMM_WORLD,&myid);
- #else
-- myid=ga_nodeid_();
-+ myid=GA_Nodeid();
- #endif
- sleeptime=(myid+1)/((long) *factor);
- #ifdef DEBUG
-Index: src/util/util_getppn.c
-===================================================================
---- src/util/util_getppn.c (revision 28079)
-+++ src/util/util_getppn.c (revision 28083)
-@@ -8,6 +8,7 @@
- #include <unistd.h>
- #include <mpi.h>
- #include "ga.h"
-+#include "ga-mpi.h"
- #include "typesf2c.h"
-
- #if defined(__bgq__)
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py
index b15c1c02fdcc97d924efb14e03a2b7a688119a97..a8b9f3d3e2c2e5004c16aaecbe65c1321dd34630 100644
--- a/var/spack/repos/builtin/packages/nwchem/package.py
+++ b/var/spack/repos/builtin/packages/nwchem/package.py
@@ -44,26 +44,33 @@ class Nwchem(Package):
depends_on('python@2.7:2.8', type=nolink)
# patches for 6.6-27746:
- # TODO: add support for achived patches, i.e.
- # http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz
- patch('Config_libs66.patch', when='@6.6', level=0)
- patch('Gcc6_optfix.patch', when='@6.6', level=0)
- patch('Util_gnumakefile.patch', when='@6.6', level=0)
- patch('cosmo_dftprint.patch', when='@6.6', level=0)
- patch('cosmo_meminit.patch', when='@6.6', level=0)
- patch('dplot_tolrho.patch', when='@6.6', level=0)
- patch('driver_smalleig.patch', when='@6.6', level=0)
- patch('ga_argv.patch', when='@6.6', level=0)
- patch('ga_defs.patch', when='@6.6', level=0)
- patch('raman_displ.patch', when='@6.6', level=0)
- patch('sym_abelian.patch', when='@6.6', level=0)
- patch('tddft_mxvec20.patch', when='@6.6', level=0)
- patch('tools_lib64.patch', when='@6.6', level=0)
- patch('txs_gcc6.patch', when='@6.6', level=0)
- patch('Util_getppn.patch', when='@6.6', level=0)
- patch('xccvs98.patch', when='@6.6', level=0)
- patch('zgesdv.patch', when='@6.6', level=0)
- patch('Gcc6_macs_optfix.patch', when='@6.6', level=0)
+ urls_for_patches = {
+ '@6.6': [
+ ('http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz', 'f91c6a04df56e228fe946291d2f38c9a'),
+ ('http://www.nwchem-sw.org/images/Tools_lib64.patch.gz', 'b71e8dbad27f1c97b60a53ec34d3f6e0'),
+ ('http://www.nwchem-sw.org/images/Config_libs66.patch.gz', 'cc4be792e7b5128c3f9b7b1167ade2cf'),
+ ('http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz', '1d94685bf3b72d8ecd40c46334348ca7'),
+ ('http://www.nwchem-sw.org/images/Sym_abelian.patch.gz', 'b19cade61c787916a73a4aaf6e2445d6'),
+ ('http://www.nwchem-sw.org/images/Xccvs98.patch.gz', 'b9aecc516a3551dcf871cb2f066598cb'),
+ ('http://www.nwchem-sw.org/images/Dplot_tolrho.patch.gz', '0a5bdad63d2d0ffe46b28db7ad6d9cec'),
+ ('http://www.nwchem-sw.org/images/Driver_smalleig.patch.gz', 'c3f609947220c0adb524b02c316b5564'),
+ ('http://www.nwchem-sw.org/images/Ga_argv.patch.gz', '7a665c981cfc17187455e1826f095f6f'),
+ ('http://www.nwchem-sw.org/images/Raman_displ.patch.gz', 'ed334ca0b2fe81ce103ef8cada990c4c'),
+ ('http://www.nwchem-sw.org/images/Ga_defs.patch.gz', '0c3cab4d5cbef5acac16ffc5e6f869ef'),
+ ('http://www.nwchem-sw.org/images/Zgesvd.patch.gz', '8fd5a11622968ef4351bd3d5cddce8f2'),
+ ('http://www.nwchem-sw.org/images/Cosmo_dftprint.patch.gz', '64dcf27f3c6ced2cadfb504fa66e9d08'),
+ ('http://www.nwchem-sw.org/images/Txs_gcc6.patch.gz', '56595a7252da051da13f94edc54fe059'),
+ ('http://www.nwchem-sw.org/images/Gcc6_optfix.patch.gz', 'c6642c21363c09223784b47b8636047d'),
+ ('http://www.nwchem-sw.org/images/Util_gnumakefile.patch.gz', 'af74ea2e32088030137001ce5cb047c5'),
+ ('http://www.nwchem-sw.org/images/Util_getppn.patch.gz', '8dec8ee198bf5ec4c3a22a6dbf31683c'),
+ ('http://www.nwchem-sw.org/images/Gcc6_macs_optfix.patch.gz', 'a891a2713aac8b0423c8096461c243eb'),
+ ('http://www.nwchem-sw.org/images/Notdir_fc.patch.gz', '2dc997d4ab3719ac7964201adbc6fd79')
+ ]
+ }
+ # Iterate over patches
+ for condition, urls in urls_for_patches.iteritems():
+ for url, md5 in urls:
+ patch(url, when=condition, level=0, md5=md5)
def install(self, spec, prefix):
scalapack = spec['scalapack'].scalapack_libs
diff --git a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch b/var/spack/repos/builtin/packages/nwchem/raman_displ.patch
deleted file mode 100755
index 7ff9b65ea5ebeda9e7ba213288cae26a79e2f817..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/raman_displ.patch
+++ /dev/null
@@ -1,311 +0,0 @@
-Index: src/property/raman_input.F
-===================================================================
---- src/property/raman_input.F (revision 28032)
-+++ src/property/raman_input.F (revision 28033)
-@@ -47,6 +47,7 @@
- c
- c set some defaults
- c
-+ field=' '
- plot = 'normal' ! normal or resonance
- line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape
- width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm
-@@ -54,7 +55,6 @@
- hyperraman = .false. ! flag to calculate hyperaman terms
- vroa = .false. ! flag to calculate vibrational raman spec
- rmmodes = 0
-- first = 7
- last = 10000
- low = 0.0D+00
- high = 100000.0D+00
-@@ -132,9 +132,9 @@
- else if(inp_compare(.false.,'first',test)) then
- if(.not. inp_i(first))
- $ call errquit(pname//'missing value for first',911, INPUT_ERR)
-- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first))
-- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR)
--c --- determine first normal mode to use ---
-+c --- not setting default here, it will be set later after
-+c frequency calculation has been done so we know if we have
-+c a linear molecule or not
- else if(inp_compare(.false.,'last',test)) then
- if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last)
- $ call errquit(pname//'missing value for last',911, INPUT_ERR)
-Index: src/property/task_raman.F
-===================================================================
---- src/property/task_raman.F (revision 28032)
-+++ src/property/task_raman.F (revision 28033)
-@@ -59,6 +59,7 @@
-
- integer j,pos,first0 ! FA-06-15-12
- logical preraman ! FA-06-18-12
-+ logical linear
-
- character*32 pname
-
-@@ -107,6 +108,12 @@
- $ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR)
- endif
- c
-+c --------Figure out if molecule is linear------------
-+
-+c if vib module doesn't list molecule as linear, assume it is not
-+ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear))
-+ $ linear=.false.
-+c
- c --------Create/load reference geometry to get the number of atoms------------
-
- if (.not.geom_create(geom,'geometry')) call errquit
-@@ -116,7 +123,11 @@
- if (.not. geom_ncent(geom,nat))
- & call errquit(pname//'geom_ncent failed?',3, GEOM_ERR)
- nc = nat*3
-- rmmodes = nc-6
-+ if (linear) then
-+ rmmodes = nc-5
-+ else
-+ rmmodes = nc-6
-+ end if
-
- c if (ga_nodeid().eq.0) then
- c write(*,1) nat,nc,rmmodes
-@@ -146,8 +157,13 @@
- $ low = 0.0D+00 ! lowest wavenumber normal mode to use
- if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high))
- $ high = 100000.0D+00 ! Highest wavenumber normal mode to use
-- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
-- $ first = 7 ! first normal mode to use
-+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
-+ if (linear) then
-+ first = 6 ! first normal mode to use
-+ else
-+ first = 7 ! first normal mode to use
-+ end if
-+ end if
- if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last))
- $ last = 10000 ! last normal mode to use
- if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman))
-@@ -156,7 +172,11 @@
- $ vroa = .false. ! # flag to calculate vibrational
- if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman))
- $ preraman = .false. ! # flag to do task_freq() and leave
-- first0=7 ! constant
-+ if (linear) then
-+ first0=6 ! constant
-+ else
-+ first0=7 ! constant
-+ end if
- c ======== FA-debug =============== START
- c if (ga_nodeid().eq.0) then
- c write(*,2) plot,line,width,step_size,steps
-@@ -172,8 +192,13 @@
- rmmodes = nc
- c
- c --- in case we want overide the defaults for modes to include ---
-- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
-- $ first = 7 ! srtep size for displacement along modes
-+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
-+ if (linear) then
-+ first = 6 ! srtep size for displacement along modes
-+ else
-+ first = 7 ! srtep size for displacement along modes
-+ end if
-+ end if
- endif
- c
- c ----------alocate space for freq and normal modes----------------------------
-@@ -294,7 +319,7 @@
- c ------------enough setup really do the calculation------------------------
- if (.not.preraman) then
- call task_raman_doit(rtdb,geom,nc,nat,
-- & first0, ! = 7 constant
-+ & first0, ! = 6 or 7
- & first,last,rmmodes,
- & steps,nfreq,plot,line,width,
- & step_size,
-@@ -336,7 +361,7 @@
- c
- c == perform raman calculation ==
- subroutine task_raman_doit(rtdb,geom,nc,nat,
-- & first0, ! = 7 constant
-+ & first0, ! = 6 or 7
- & first,last,rmmodes,
- & steps,nfreq,
- & plot,line,width,
-@@ -495,7 +520,7 @@
- & lbl_raman, ! in: raman label
- & begin, ! in:
- & last, ! in:
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -519,7 +544,7 @@
- & lbl_raman, ! in: raman label
- & mode_ini, ! in:
- & mode_end, ! in:
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -541,7 +566,7 @@
- & lbl_raman, ! in: raman label
- & begin, ! in: starting mode
- & last, ! in: ending mode
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -596,7 +621,7 @@
- & rmmodes, ! in: total nr. modes
- & rminfo, ! in: stores raman info
- & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -757,7 +782,8 @@
- & step_size,
- & rminfo,
- & eigenvecs,
-- & mass)
-+ & mass,
-+ & first0)
- c ======== FA: Writing to file rminfo ========= START
- c if (ga_nodeid().eq.0)
- c & write(*,*) 'BEF raman_write() ...'
-@@ -783,7 +809,7 @@
- & lbl_raman, ! in: raman label
- & begin, ! in: starting mode
- & last, ! in: ending mode
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -890,7 +916,7 @@
- & rmmodes, ! in: total nr. modes
- & rminfo, ! in: stores raman info
- & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -915,7 +941,7 @@
- & lbl_raman, ! in: raman label
- & mode_ini, ! in:
- & mode_end, ! in:
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -1036,7 +1062,7 @@
- & rmmodes, ! in: total nr. modes
- & rminfo, ! in: stores raman info
- & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -1058,7 +1084,7 @@
- & lbl_raman, ! in: raman label
- & begin, ! in:
- & last, ! in:
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-@@ -1139,7 +1165,7 @@
- & rmmodes, ! in: total nr. modes
- & rminfo, ! in: stores raman info
- & nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
-- & first0, ! in: = 7 constant
-+ & first0, ! in: = 6 or 7
- & eigenvecs, ! in: hessian data (modes)
- & eigenvals, ! in: hessian data (frequencies)
- & mass, ! in: mass(i) i=1,nat
-Index: src/property/raman.F
-===================================================================
---- src/property/raman.F (revision 28032)
-+++ src/property/raman.F (revision 28033)
-@@ -29,8 +29,8 @@
- integer rtdb ! [input] rtdb handle
- integer natom ! [input] number of atoms
- integer nat3 ! [input] 3*number of atoms
-- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman)
-- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc)
-+ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman)
-+ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc)
- integer rmmodes ! # of raman active modes
-
- double precision rminfo(rmmodes,4) ! data for raman spec
-@@ -41,6 +41,10 @@
- double precision ncoords(3,natom) ! [scratch] coords after step
- double precision steps(3,natom) ! [scratch] step generated by vector and scaled
- c
-+ double precision length_of_step, scale
-+ double precision ddot
-+ external ddot
-+c
- parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS
- c -------------determine sign of the step---------------------------------
- if (iii.eq.1) then
-@@ -57,13 +61,16 @@
- c & i4,',',i4,',',i4,',',i4,',',f15.8,')')
- c ======= FA-check rminfo(x,1) ======== END
- c --------------------------------------------------------------------
-- ivec = 1
-- do iatom = 1,natom
-- do ixyz = 1,3
-- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode)
-- ivec = ivec + 1
-- enddo ! ixyz
-- enddo ! iatom
-+ ivec = 1
-+ do iatom = 1,natom
-+ do ixyz = 1,3
-+ steps(ixyz,iatom)=eigenvecs(ivec,imode)
-+ ivec = ivec + 1
-+ enddo ! ixyz
-+ enddo ! iatom
-+ length_of_step = sqrt(ddot(nat3,steps,1,steps,1))
-+ scale = sign*step_size/length_of_step
-+ call dscal(nat3,scale,steps,1)
-
- call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords
- if (.not. geom_cart_coords_set(geom,ncoords))
-@@ -85,7 +92,8 @@
- & step_size,! in : step of finite differencing
- & rminfo, ! in : Raman data
- & eigenvecs,! in : normal modes eigenvectors (nat3,nat3)
-- & mass) ! in : mass
-+ & mass, ! in : mass
-+ & first0) ! in : first nonzero mode (6 or 7)
- c
- c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011)
- c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012)
-@@ -108,6 +116,7 @@
- integer imode ! mode #
- integer natom ! [input] number of atoms
- integer nat3 ! [input] 3*number of atoms
-+ integer first0 ! [input] first nonzero mode (6 or 7)
- c
- double precision rminfo(rmmodes,4) ! raman data
- double precision step_size,stepsize ! [input] step of finite differencing
-@@ -134,7 +143,7 @@
- call dfill(3*natom,0.0D+00,tmode,1) !
- c zero
- stepsize = zero
-- m = imode - 6
-+ m = imode - first0 + 1
- j=1
- i=1
- ar2 = zero ! alpha real
diff --git a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch b/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch
deleted file mode 100755
index 8db21440db660f316f4ce18a97f9794595fb9615..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/sym_abelian.patch
+++ /dev/null
@@ -1,18 +0,0 @@
-Index: src/symmetry/sym_abelian.F
-===================================================================
---- src/symmetry/sym_abelian.F (revision 27901)
-+++ src/symmetry/sym_abelian.F (revision 27902)
-@@ -10,9 +10,11 @@
- c
- character*8 group
- integer nab, ind
-- parameter (nab = 8)
-+ parameter (nab = 18)
- character*4 ab(nab)
-- data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/
-+ data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h',
-+ C 'C3','C4','C5','C6','C7','C8',
-+ C 'C3h','C4h','C5h','C6h'/
- c
- call sym_group_name(geom, group)
- c
diff --git a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch b/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch
deleted file mode 100755
index 26a85820dbeed459387941df347cc3db958ab296..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch
+++ /dev/null
@@ -1,6858 +0,0 @@
-Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw
-===================================================================
---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27754)
-+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.nw (revision 27755)
-@@ -32,7 +32,7 @@
- cis
- nroots 10
- #print convergence
--maxvecs 20
-+#maxvecs 20
- end
-
- task tddft energy
-@@ -42,7 +42,7 @@
- algorithm 3
- nroots 10
- #print convergence
--maxvecs 20
-+#maxvecs 20
- end
-
- task tddft energy
-@@ -50,7 +50,7 @@
- tddft
- nroots 9
- #print convergence
--maxvecs 36
-+#maxvecs 36
- end
-
- task tddft energy
-@@ -59,7 +59,7 @@
- algorithm 3
- nroots 9
- #print convergence
--maxvecs 36
-+#maxvecs 36
- end
-
- task tddft energy
-Index: QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out
-===================================================================
---- QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27754)
-+++ QA/tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20.out (revision 27755)
-@@ -75,7 +75,7 @@
-
-
-
-- Northwest Computational Chemistry Package (NWChem) 6.0
-+ Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
-@@ -83,7 +83,7 @@
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
-- Copyright (c) 1994-2010
-+ Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
-@@ -108,29 +108,31 @@
- Job information
- ---------------
-
-- hostname = arcen
-- program = ../../../bin/LINUX64/nwchem
-- date = Thu Jan 27 21:34:51 2011
-+ hostname = moser
-+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem
-+ date = Tue Oct 20 12:50:57 2015
-
-- compiled = Thu_Jan_27_18:50:29_2011
-- source = /home/d3y133/nwchem-dev/nwchem-r19858M
-- nwchem branch = Development
-- input = tddft_h2o_mxvc20.nw
-- prefix = tddft_h2o_dat.
-- data base = ./tddft_h2o_dat.db
-- status = startup
-- nproc = 1
-- time left = -1s
-+ compiled = Tue_Oct_20_12:33:43_2015
-+ source = /home/edo/nwchem-6.6
-+ nwchem branch = 6.6
-+ nwchem revision = 27746
-+ ga revision = 10594
-+ input = tddft_h2o_mxvc20.nw
-+ prefix = tddft_h2o_dat.
-+ data base = ./tddft_h2o_dat.db
-+ status = startup
-+ nproc = 1
-+ time left = -1s
-
-
-
- Memory information
- ------------------
-
-- heap = 16384001 doubles = 125.0 Mbytes
-- stack = 16384001 doubles = 125.0 Mbytes
-- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
-- total = 65536002 doubles = 500.0 Mbytes
-+ heap = 13107194 doubles = 100.0 Mbytes
-+ stack = 13107199 doubles = 100.0 Mbytes
-+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
-+ total = 52428793 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-@@ -246,9 +248,6 @@
-
-
-
-- library name resolved from: .nwchemrc
-- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/>
--
- Basis "ao basis" -> "" (cartesian)
- -----
- O (Oxygen)
-@@ -306,6 +305,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -408,60 +425,71 @@
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58808
-+ Max. records in memory = 2 Max. records in file = 17699
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 23 Max. recs in file = 94394
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968615
-- Stack Space remaining (MW): 16.38 16383754
-+ Heap Space remaining (MW): 12.69 12691738
-+ Stack Space remaining (MW): 13.11 13106924
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.3831043483 -8.55D+01 2.99D-02 3.76D-01 0.4
-- d= 0,ls=0.0,diis 2 -76.3778006993 5.30D-03 1.50D-02 4.71D-01 0.6
-- d= 0,ls=0.0,diis 3 -76.4187590600 -4.10D-02 1.91D-03 1.12D-02 0.8
-- d= 0,ls=0.0,diis 4 -76.4197294137 -9.70D-04 1.79D-04 8.76D-05 1.0
-- d= 0,ls=0.0,diis 5 -76.4197379183 -8.50D-06 8.11D-06 7.61D-08 1.3
-- d= 0,ls=0.0,diis 6 -76.4197379268 -8.52D-09 1.37D-06 1.22D-09 1.5
-+ d= 0,ls=0.0,diis 1 -76.3831043482 -8.55D+01 2.99D-02 3.76D-01 0.3
-+ d= 0,ls=0.0,diis 2 -76.3778001074 5.30D-03 1.50D-02 4.71D-01 0.5
-+ d= 0,ls=0.0,diis 3 -76.4187590321 -4.10D-02 1.91D-03 1.12D-02 0.6
-+ d= 0,ls=0.0,diis 4 -76.4197294136 -9.70D-04 1.79D-04 8.76D-05 0.8
-+ d= 0,ls=0.0,diis 5 -76.4197379182 -8.50D-06 8.11D-06 7.61D-08 0.9
-+ d= 0,ls=0.0,diis 6 -76.4197379267 -8.52D-09 1.37D-06 1.22D-09 1.0
-
-
-- Total DFT energy = -76.419737926815
-- One electron energy = -123.023412121603
-- Coulomb energy = 46.835755724753
-- Exchange-Corr. energy = -9.351522912517
-+ Total DFT energy = -76.419737926699
-+ One electron energy = -123.023412060652
-+ Coulomb energy = 46.835755655491
-+ Exchange-Corr. energy = -9.351522904089
- Nuclear repulsion energy = 9.119441382552
-
- Numeric. integr. density = 10.000001105930
-
-- Total iterative time = 1.4s
-+ Total iterative time = 0.9s
-
-
-
-+ 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=-1.913801D+01 Symmetry=a1
-- MO Center= -2.2D-13, -2.2D-16, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -2.2D-13, -2.5D-15, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.992881 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.973144D-01 Symmetry=a1
-- MO Center= -4.3D-11, -6.3D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -4.8D-11, -1.9D-12, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 2 -0.467607 1 O s 6 -0.422149 1 O s
-- 1 0.210485 1 O s 21 -0.151985 3 H s
-- 16 -0.151985 2 H s
-+ 2 0.467607 1 O s 6 0.422149 1 O s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=2.000000D+00 E=-5.149842D-01 Symmetry=b1
-- MO Center= 7.3D-11, -1.3D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 7.5D-11, -4.0D-13, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 3 0.513997 1 O px 7 0.247229 1 O px
-@@ -469,103 +497,103 @@
- 17 0.157240 2 H s 22 -0.157240 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.710239D-01 Symmetry=a1
-- MO Center= -1.1D-11, -8.8D-25, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -1.3D-13, -1.9D-12, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.552652 1 O pz 6 -0.416361 1 O s
-- 9 -0.364042 1 O pz 2 -0.174171 1 O s
-+ 5 0.552652 1 O pz 6 0.416361 1 O s
-+ 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.919627D-01 Symmetry=b2
-- MO Center= 6.4D-13, 4.5D-13, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -1.6D-25, 3.6D-12, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
-- MO Center= 5.8D-11, 3.7D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= -1.8D-11, -6.2D-25, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.261194 1 O s 17 0.969306 2 H s
-- 22 0.969306 3 H s 9 0.469997 1 O pz
-- 5 0.275960 1 O pz
-+ 6 1.261194 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469997 1 O pz
-+ 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
-- MO Center= -1.0D-10, 4.6D-23, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -4.6D-12, -2.5D-14, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 4.9D-10, 1.9D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 3.9D-10, 1.5D-13, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 17 0.795376 2 H s 22 -0.795376 3 H s
-- 16 -0.770846 2 H s 21 0.770846 3 H s
-- 12 0.460025 1 O dxz 3 0.202259 1 O px
-- 7 0.166493 1 O px
-+ 17 -0.795376 2 H s 22 0.795376 3 H s
-+ 16 0.770846 2 H s 21 -0.770846 3 H s
-+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
-+ 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
-- MO Center= -4.5D-10, -8.2D-14, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -3.7D-10, -4.7D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647808 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566893 3 H s
-- 16 0.566893 2 H s 9 -0.558050 1 O pz
-+ 5 0.647808 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566893 2 H s
-+ 21 0.566893 3 H s 9 -0.558050 1 O pz
- 10 0.262150 1 O dxx 6 0.238810 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
-- MO Center= 8.8D-14, 1.3D-11, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -2.5D-13, -5.7D-11, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 8 1.037304 1 O py 4 -0.959670 1 O py
-+ 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
-- MO Center= -2.5D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -7.9D-12, 5.6D-11, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.350168 1 O s 2 0.816729 1 O s
-- 9 -0.807031 1 O pz 5 0.529853 1 O pz
-- 21 -0.502430 3 H s 16 -0.502430 2 H s
-- 22 0.381526 3 H s 17 0.381526 2 H s
-- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
-+ 6 1.350168 1 O s 2 -0.816729 1 O s
-+ 9 0.807031 1 O pz 5 -0.529853 1 O pz
-+ 16 0.502430 2 H s 21 0.502430 3 H s
-+ 17 -0.381526 2 H s 22 -0.381526 3 H s
-+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= 2.7D-13, -2.9D-25, 1.2D-01, r^2= 1.6D+00
-+ MO Center= -1.3D-11, 1.3D-23, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 17 0.963662 2 H s
-- 22 -0.963662 3 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152362 2 H s
-- 21 -0.152362 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s
-+ 21 0.152362 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
-- MO Center= 1.5D-11, -1.5D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 1.3D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -3.527322 1 O s 2 1.425462 1 O s
-- 9 0.990461 1 O pz 17 0.770199 2 H s
-- 22 0.770199 3 H s 10 0.625764 1 O dxx
-- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
-- 21 0.326676 3 H s 16 0.326676 2 H s
-+ 6 3.527322 1 O s 2 -1.425462 1 O s
-+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
-+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
-+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
-- MO Center= 8.4D-12, -1.8D-14, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 2.8D-13, 4.1D-13, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.177966 1 O dxy 19 0.350698 2 H py
- 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -3.7D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -6.3D-12, -5.2D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.901910 1 O s 15 -0.788597 1 O dzz
- 9 -0.519667 1 O pz 2 -0.323895 1 O s
-- 10 0.255740 1 O dxx 25 0.248205 3 H pz
-- 20 0.248205 2 H pz 13 0.245550 1 O dyy
-- 21 -0.237555 3 H s 16 -0.237555 2 H s
-+ 10 0.255740 1 O dxx 20 0.248205 2 H pz
-+ 25 0.248205 3 H pz 13 0.245550 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- center of mass
-@@ -583,17 +611,17 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 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 -0.803751 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075
-- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
-+ 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 -5.306780 -2.653390 -2.653390 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839
-
-
-@@ -638,7 +666,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 10
-- Max subspacesize : 100
-+ Max subspacesize : 6000
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -648,27 +676,27 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32767375 doubles
-- Available MA space size is 32766361 doubles
-+ Available GA space size is 26213775 doubles
-+ Available MA space size is 26212684 doubles
- Length of a trial vector is 100
- Algorithm : Incore multiple tensor contraction
-- Estimated peak GA usage is 82875 doubles
-+ Estimated peak GA usage is 1852875 doubles
- Estimated peak MA usage is 51000 doubles
-
-- 10 smallest eigenvalue differences
-+ 10 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-- 10 1 4 8 b1 0.75685 -0.37102 30.69
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
-+ 10 1 4 8 b1 -0.371 0.757 30.691
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -676,182 +704,142 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 10 0 0.24E+00 0.10+100 3.0
-- 2 20 0 0.30E-01 0.62E-01 3.0
-- 3 30 3 0.61E-02 0.11E-02 3.0
-- 4 37 7 0.13E-02 0.42E-04 2.2
-- 5 40 10 0.66E-04 0.29E-06 1.3
-+ 1 10 0 0.24E+00 0.10+100 1.9
-+ 2 20 0 0.30E-01 0.62E-01 2.0
-+ 3 30 3 0.61E-02 0.11E-02 1.9
-+ 4 37 7 0.13E-02 0.42E-04 1.5
-+ 5 40 10 0.66E-04 0.29E-06 0.8
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926699 a.u.
-
-- -------------------------------------------------------
-- Root 1 singlet b2 0.295377097 a.u. ( 8.0376232 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y -0.26343 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-+ ----------------------------------------------------------------------------
-+ Root 1 singlet b2 0.295377097 a.u. 8.0376 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.26343 Z -0.00000
-+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000
- Transition Moments YY 0.00000 YZ 0.07629 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.95106 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.63778 YYZ 0.00000 YZZ -0.73751
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01366
-+ Dipole Oscillator Strength 0.01366
-
-- Occ. 5 b2 --- Virt. 6 a1 0.99951
-- -------------------------------------------------------
-- Root 2 singlet a2 0.369342122 a.u. ( 10.0503148 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY -0.24181 XZ 0.00000
-+ Occ. 5 b2 --- Virt. 6 a1 -0.99951
-+ ----------------------------------------------------------------------------
-+ Root 2 singlet a2 0.369342122 a.u. 10.0503 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
-+ Transition Moments XX -0.00000 XY 0.24181 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99928
-- -------------------------------------------------------
-- Root 3 singlet a1 0.390030664 a.u. ( 10.6132789 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.63051
-- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000
-+ Occ. 5 b2 --- Virt. 7 b1 -0.99928
-+ ----------------------------------------------------------------------------
-+ Root 3 singlet a1 0.390030664 a.u. 10.6133 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.63051
-+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000
- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78260
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000
-- Transition Moments ZZZ 3.69654
-- Dipole Oscillator Strength 0.10337
-+ Dipole Oscillator Strength 0.10337
-
-- Occ. 3 b1 --- Virt. 7 b1 0.14371
-- Occ. 4 a1 --- Virt. 6 a1 0.98714
-- -------------------------------------------------------
-- Root 4 singlet b1 0.469576735 a.u. ( 12.7778385 eV)
-- -------------------------------------------------------
-- Transition Moments X -0.49420 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.07646
-+ Occ. 3 b1 --- Virt. 7 b1 -0.14371
-+ Occ. 4 a1 --- Virt. 6 a1 0.98714
-+ ----------------------------------------------------------------------------
-+ Root 4 singlet b1 0.469576735 a.u. 12.7778 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.49420 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.07646
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.21504
-- Occ. 4 a1 --- Virt. 7 b1 -0.97435
-- -------------------------------------------------------
-- Root 5 singlet b1 0.535612366 a.u. ( 14.5747602 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.21504
-+ Occ. 4 a1 --- Virt. 7 b1 0.97435
-+ ----------------------------------------------------------------------------
-+ Root 5 singlet b1 0.535612365 a.u. 14.5748 eV
-+ ----------------------------------------------------------------------------
- Transition Moments X -1.12071 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 1.01277
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -7.65908 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -1.51267 XYZ 0.00000 XZZ -2.70320
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.44848
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 1.01277
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.44848
-
-- Occ. 3 b1 --- Virt. 6 a1 0.97526
-- Occ. 4 a1 --- Virt. 7 b1 -0.21256
-- -------------------------------------------------------
-- Root 6 singlet a1 0.663605983 a.u. ( 18.0576453 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.75398
-- Transition Moments XX -2.03689 XY 0.00000 XZ 0.00000
-+ Occ. 3 b1 --- Virt. 6 a1 -0.97526
-+ Occ. 4 a1 --- Virt. 7 b1 -0.21256
-+ ----------------------------------------------------------------------------
-+ Root 6 singlet a1 0.663605983 a.u. 18.0576 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398
-+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000
- Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.99076
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.90016 YZZ 0.00000
-- Transition Moments ZZZ 3.17499
-- Dipole Oscillator Strength 0.25150
-+ Dipole Oscillator Strength 0.25150
-
-- Occ. 2 a1 --- Virt. 6 a1 0.09486
-- Occ. 3 b1 --- Virt. 7 b1 -0.96292
-- Occ. 4 a1 --- Virt. 6 a1 0.12508
-- Occ. 4 a1 --- Virt. 9 a1 -0.10386
-- Occ. 4 a1 --- Virt. 11 a1 -0.08161
-- Occ. 5 b2 --- Virt. 10 b2 -0.15800
-- -------------------------------------------------------
-- Root 7 singlet a2 0.962306522 a.u. ( 26.1857039 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Occ. 2 a1 --- Virt. 6 a1 0.09486
-+ Occ. 3 b1 --- Virt. 7 b1 0.96292
-+ Occ. 4 a1 --- Virt. 6 a1 0.12508
-+ Occ. 4 a1 --- Virt. 9 a1 0.10386
-+ Occ. 4 a1 --- Virt. 11 a1 -0.08161
-+ Occ. 5 b2 --- Virt. 10 b2 0.15800
-+ ----------------------------------------------------------------------------
-+ Root 7 singlet a2 0.962306522 a.u. 26.1857 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX 0.00000 XY -0.42398 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 8 b1 0.99956
-- -------------------------------------------------------
-- Root 8 singlet b2 1.010100767 a.u. ( 27.4862521 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99956
-+ ----------------------------------------------------------------------------
-+ Root 8 singlet b2 1.010100767 a.u. 27.4863 eV
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.00000 Y 0.40833 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.11228
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000
-+ Dipole Oscillator Strength 0.11228
-
-- Occ. 5 b2 --- Virt. 9 a1 0.97219
-- Occ. 5 b2 --- Virt. 11 a1 0.22508
-- -------------------------------------------------------
-- Root 9 singlet a1 1.020958429 a.u. ( 27.7817042 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.22976
-- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000
-- Transition Moments ZZZ -1.63951
-- Dipole Oscillator Strength 0.03593
-+ Occ. 5 b2 --- Virt. 9 a1 0.97219
-+ Occ. 5 b2 --- Virt. 11 a1 -0.22508
-+ ----------------------------------------------------------------------------
-+ Root 9 singlet a1 1.020958429 a.u. 27.7817 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z 0.22976
-+ Transition Moments XX -0.83086 XY -0.00000 XZ -0.00000
-+ Transition Moments YY 0.20565 YZ -0.00000 ZZ -0.50113
-+ Dipole Oscillator Strength 0.03593
-
-- Occ. 2 a1 --- Virt. 6 a1 0.93893
-- Occ. 4 a1 --- Virt. 9 a1 0.13755
-- Occ. 5 b2 --- Virt. 10 b2 0.30541
-- -------------------------------------------------------
-- Root 10 singlet b1 1.076371786 a.u. ( 29.2895790 eV)
-- -------------------------------------------------------
-- Transition Moments X -0.47819 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.13747
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -1.33945 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -0.29917 XYZ 0.00000 XZZ -0.95485
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.16409
-+ Occ. 2 a1 --- Virt. 6 a1 -0.93893
-+ Occ. 4 a1 --- Virt. 9 a1 0.13755
-+ Occ. 5 b2 --- Virt. 10 b2 0.30541
-+ ----------------------------------------------------------------------------
-+ Root 10 singlet b1 1.076371786 a.u. 29.2896 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.47819 Y 0.00000 Z 0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13747
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.16409
-
-- Occ. 2 a1 --- Virt. 7 b1 0.58185
-- Occ. 3 b1 --- Virt. 9 a1 -0.17115
-- Occ. 3 b1 --- Virt. 11 a1 0.07118
-- Occ. 4 a1 --- Virt. 8 b1 -0.78998
-+ Occ. 2 a1 --- Virt. 7 b1 -0.58185
-+ Occ. 3 b1 --- Virt. 9 a1 0.17115
-+ Occ. 3 b1 --- Virt. 11 a1 0.07118
-+ Occ. 4 a1 --- Virt. 8 b1 0.78998
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926815
-- Excitation energy = 0.295377097022
-- Excited state energy = -76.124360829793
-+ Ground state energy = -76.419737926699
-+ Excitation energy = 0.295377096520
-+ Excited state energy = -76.124360830179
-
-
-- 10 smallest eigenvalue differences
-+ 10 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-- 10 1 4 8 b1 0.75685 -0.37102 30.69
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
-+ 10 1 4 8 b1 -0.371 0.757 30.691
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -859,119 +847,119 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 10 0 0.73E-01 0.10+100 3.0
-- 2 20 0 0.32E-01 0.11E-01 3.0
-- 3 30 3 0.16E-01 0.31E-02 3.0
-- 4 37 7 0.22E-01 0.22E-02 2.2
-- 5 40 8 0.53E-02 0.57E-03 1.2
-- 6 42 9 0.63E-03 0.19E-04 1.0
-- 7 43 10 0.54E-04 0.11E-06 0.7
-+ 1 10 0 0.73E-01 0.10+100 1.9
-+ 2 20 0 0.32E-01 0.11E-01 1.9
-+ 3 30 3 0.16E-01 0.31E-02 1.9
-+ 4 37 7 0.22E-01 0.22E-02 1.5
-+ 5 40 8 0.53E-02 0.57E-03 0.8
-+ 6 42 9 0.63E-03 0.19E-04 0.7
-+ 7 43 10 0.54E-04 0.11E-06 0.5
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926699 a.u.
-
-- -------------------------------------------------------
-- Root 1 triplet b2 0.267147390 a.u. ( 7.2694534 eV)
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
-+ Root 1 triplet b2 0.267147390 a.u. 7.2695 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 6 a1 -0.99846
-- -------------------------------------------------------
-- Root 2 triplet a1 0.344563423 a.u. ( 9.3760518 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 6 a1 0.99846
-+ ----------------------------------------------------------------------------
-+ Root 2 triplet a1 0.344563422 a.u. 9.3761 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 7 b1 0.06686
-- Occ. 4 a1 --- Virt. 6 a1 -0.99542
-- Occ. 4 a1 --- Virt. 9 a1 -0.05058
-- -------------------------------------------------------
-- Root 3 triplet a2 0.349308062 a.u. ( 9.5051600 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 7 b1 0.06686
-+ Occ. 4 a1 --- Virt. 6 a1 0.99542
-+ Occ. 4 a1 --- Virt. 9 a1 -0.05058
-+ ----------------------------------------------------------------------------
-+ Root 3 triplet a2 0.349308062 a.u. 9.5052 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99797
-- -------------------------------------------------------
-- Root 4 triplet b1 0.418901619 a.u. ( 11.3988979 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 7 b1 -0.99797
-+ ----------------------------------------------------------------------------
-+ Root 4 triplet b1 0.418901619 a.u. 11.3989 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 0.24097
-- Occ. 4 a1 --- Virt. 7 b1 -0.96674
-- Occ. 4 a1 --- Virt. 8 b1 -0.06489
-- -------------------------------------------------------
-- Root 5 triplet b1 0.482245459 a.u. ( 13.1225722 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.24097
-+ Occ. 4 a1 --- Virt. 7 b1 -0.96674
-+ Occ. 4 a1 --- Virt. 8 b1 -0.06489
-+ ----------------------------------------------------------------------------
-+ Root 5 triplet b1 0.482245459 a.u. 13.1226 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 0.96696
-- Occ. 3 b1 --- Virt. 9 a1 0.05175
-- Occ. 4 a1 --- Virt. 7 b1 0.24346
-- -------------------------------------------------------
-- Root 6 triplet a1 0.547157984 a.u. ( 14.8889326 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.96696
-+ Occ. 3 b1 --- Virt. 9 a1 0.05175
-+ Occ. 4 a1 --- Virt. 7 b1 0.24346
-+ ----------------------------------------------------------------------------
-+ Root 6 triplet a1 0.547157984 a.u. 14.8889 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 -0.05763
-- Occ. 3 b1 --- Virt. 7 b1 -0.99063
-- Occ. 3 b1 --- Virt. 8 b1 -0.07149
-- Occ. 3 b1 --- Virt. 12 b1 -0.05439
-- Occ. 4 a1 --- Virt. 6 a1 -0.07162
-- -------------------------------------------------------
-- Root 7 triplet a1 0.946721265 a.u. ( 25.7616073 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.05763
-+ Occ. 3 b1 --- Virt. 7 b1 -0.99063
-+ Occ. 3 b1 --- Virt. 8 b1 -0.07149
-+ Occ. 3 b1 --- Virt. 12 b1 -0.05439
-+ Occ. 4 a1 --- Virt. 6 a1 0.07162
-+ ----------------------------------------------------------------------------
-+ Root 7 triplet a1 0.946721265 a.u. 25.7616 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.87385
-- Occ. 2 a1 --- Virt. 9 a1 0.06323
-- Occ. 3 b1 --- Virt. 7 b1 -0.07834
-- Occ. 3 b1 --- Virt. 8 b1 0.05758
-- Occ. 3 b1 --- Virt. 12 b1 0.05417
-- Occ. 4 a1 --- Virt. 9 a1 -0.23540
-- Occ. 4 a1 --- Virt. 11 a1 -0.08491
-- Occ. 5 b2 --- Virt. 10 b2 -0.39142
-- -------------------------------------------------------
-- Root 8 triplet a2 0.949755044 a.u. ( 25.8441607 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.87385
-+ Occ. 2 a1 --- Virt. 9 a1 -0.06323
-+ Occ. 3 b1 --- Virt. 7 b1 0.07834
-+ Occ. 3 b1 --- Virt. 8 b1 -0.05758
-+ Occ. 3 b1 --- Virt. 12 b1 -0.05417
-+ Occ. 4 a1 --- Virt. 9 a1 0.23540
-+ Occ. 4 a1 --- Virt. 11 a1 -0.08491
-+ Occ. 5 b2 --- Virt. 10 b2 0.39142
-+ ----------------------------------------------------------------------------
-+ Root 8 triplet a2 0.949755044 a.u. 25.8442 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 8 b1 -0.99852
-- -------------------------------------------------------
-- Root 9 triplet b2 0.971912592 a.u. ( 26.4470985 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99852
-+ ----------------------------------------------------------------------------
-+ Root 9 triplet b2 0.971912592 a.u. 26.4471 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 4 a1 --- Virt. 10 b2 0.12215
-- Occ. 5 b2 --- Virt. 9 a1 0.97740
-- Occ. 5 b2 --- Virt. 11 a1 0.16502
-- -------------------------------------------------------
-- Root 10 triplet a1 0.999273171 a.u. ( 27.1916181 eV)
-- -------------------------------------------------------
-+ Occ. 4 a1 --- Virt. 10 b2 0.12215
-+ Occ. 5 b2 --- Virt. 9 a1 0.97740
-+ Occ. 5 b2 --- Virt. 11 a1 -0.16502
-+ ----------------------------------------------------------------------------
-+ Root 10 triplet a1 0.999273171 a.u. 27.1916 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 -0.45129
-- Occ. 4 a1 --- Virt. 9 a1 -0.18917
-- Occ. 4 a1 --- Virt. 11 a1 -0.18125
-- Occ. 5 b2 --- Virt. 10 b2 -0.85139
-+ Occ. 2 a1 --- Virt. 6 a1 -0.45129
-+ Occ. 4 a1 --- Virt. 9 a1 0.18917
-+ Occ. 4 a1 --- Virt. 11 a1 -0.18125
-+ Occ. 5 b2 --- Virt. 10 b2 0.85139
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926815
-- Excitation energy = 0.267147390082
-- Excited state energy = -76.152590536733
-+ Ground state energy = -76.419737926699
-+ Excitation energy = 0.267147389620
-+ Excited state energy = -76.152590537079
-
-
-- Task times cpu: 28.1s wall: 28.2s
-+ Task times cpu: 18.5s wall: 18.6s
-
-
- NWChem Input Module
-@@ -986,6 +974,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -1070,64 +1076,75 @@
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 a2 15 a1
-
-- Time after variat. SCF: 28.1
-- Time prior to 1st pass: 28.1
-+ Time after variat. SCF: 18.6
-+ Time prior to 1st pass: 18.6
-
- #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58808
-+ Max. records in memory = 2 Max. records in file = 17697
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 23 Max. recs in file = 94384
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968615
-- Stack Space remaining (MW): 16.38 16383754
-+ Heap Space remaining (MW): 12.69 12691738
-+ Stack Space remaining (MW): 13.11 13106924
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.06D-07 7.63D-12 28.4
-- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 6.71D-08 1.13D-11 28.7
-+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.06D-07 7.64D-12 18.8
-+ d= 0,ls=0.0,diis 2 -76.4197379269 1.42D-14 6.71D-08 1.13D-11 19.0
-
-
-- Total DFT energy = -76.419737926970
-- One electron energy = -123.023468270435
-- Coulomb energy = 46.835818766090
-- Exchange-Corr. energy = -9.351529805176
-+ Total DFT energy = -76.419737926854
-+ One electron energy = -123.023468265924
-+ Coulomb energy = 46.835818761085
-+ Exchange-Corr. energy = -9.351529804566
- Nuclear repulsion energy = 9.119441382552
-
-- Numeric. integr. density = 10.000001105933
-+ Numeric. integr. density = 10.000001105934
-
-- Total iterative time = 0.5s
-+ Total iterative time = 0.4s
-
-
-
-+ 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=-1.913801D+01 Symmetry=a1
-- MO Center= -2.3D-13, -1.4D-17, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -8.5D-22, 1.4D-31, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.992881 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.973141D-01 Symmetry=a1
-- MO Center= -5.2D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -5.4D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 2 -0.467607 1 O s 6 -0.422148 1 O s
-- 1 0.210485 1 O s 21 -0.151985 3 H s
-- 16 -0.151985 2 H s
-+ 2 0.467607 1 O s 6 0.422148 1 O s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 8.1D-11, -1.5D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 5.2D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 3 0.513996 1 O px 7 0.247229 1 O px
-@@ -1135,20 +1152,20 @@
- 17 0.157240 2 H s 22 -0.157240 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= -1.1D-11, 3.2D-24, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -1.1D-18, -1.1D-28, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552652 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -4.0D-13, 7.7D-13, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -6.5D-13, 7.1D-13, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 4 -0.643967 1 O py 8 -0.494567 1 O py
-+ 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1
-- MO Center= 1.4D-11, 7.3D-14, -6.2D-01, r^2= 2.4D+00
-+ MO Center= 1.7D-11, 1.1D-13, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.261195 1 O s 17 -0.969306 2 H s
-@@ -1156,14 +1173,14 @@
- 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -5.7D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -4.2D-11, 7.6D-14, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 -1.286510 3 H s 17 1.286510 2 H s
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
- 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 4.1D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -1172,66 +1189,66 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.8D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -3.6D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647807 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566894 3 H s
-- 16 0.566894 2 H s 9 -0.558049 1 O pz
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
- 10 0.262150 1 O dxx 6 0.238812 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2
-- MO Center= -1.6D-13, 5.5D-12, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -3.2D-13, 1.2D-11, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 8 1.037304 1 O py 4 -0.959670 1 O py
-+ 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -2.0D-11, -5.2D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -1.8D-11, -1.1D-11, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.350166 1 O s 2 0.816728 1 O s
-- 9 -0.807033 1 O pz 5 0.529854 1 O pz
-- 21 -0.502429 3 H s 16 -0.502429 2 H s
-- 22 0.381525 3 H s 17 0.381525 2 H s
-- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
-+ 6 1.350166 1 O s 2 -0.816728 1 O s
-+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
-+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
-+ MO Center= -2.6D-12, 1.3D-23, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
-- MO Center= 1.6D-11, 3.1D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 1.4D-11, 3.0D-13, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -3.527323 1 O s 2 1.425462 1 O s
-- 9 0.990461 1 O pz 17 0.770199 2 H s
-- 22 0.770199 3 H s 10 0.625764 1 O dxx
-- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
-- 21 0.326676 3 H s 16 0.326676 2 H s
-+ 6 3.527323 1 O s 2 -1.425462 1 O s
-+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
-+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
-+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
-- MO Center= 5.2D-13, 1.3D-14, -1.3D-01, r^2= 7.7D-01
-+ MO Center= -1.9D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.177966 1 O dxy 19 0.350698 2 H py
- 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -6.2D-12, -9.2D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -1.6D-12, 4.2D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.901910 1 O s 15 -0.788597 1 O dzz
- 9 -0.519667 1 O pz 2 -0.323896 1 O s
-- 10 0.255739 1 O dxx 25 0.248206 3 H pz
-- 20 0.248206 2 H pz 13 0.245549 1 O dyy
-- 21 -0.237555 3 H s 16 -0.237555 2 H s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- center of mass
-@@ -1249,17 +1266,17 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 -0.803750 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075
-- 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 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 -5.306781 -2.653391 -2.653391 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
-
-
-@@ -1304,7 +1321,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 10
-- Max subspacesize : 100
-+ Max subspacesize : 6000
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -1314,27 +1331,27 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32767375 doubles
-- Available MA space size is 32766361 doubles
-+ Available GA space size is 26213775 doubles
-+ Available MA space size is 26212684 doubles
- Length of a trial vector is 100
- Estimated peak GA usage is 53075 doubles
- Estimated peak MA usage is 1301000 doubles
-- Estimated peak DRA usage is 30000 doubles
-+ Estimated peak DRA usage is 1800000 doubles
-
-- 10 smallest eigenvalue differences
-+ 10 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-- 10 1 4 8 b1 0.75685 -0.37102 30.69
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
-+ 10 1 4 8 b1 -0.371 0.757 30.691
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -1342,182 +1359,142 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 10 0 0.24E+00 0.10+100 3.0
-- 2 20 0 0.30E-01 0.62E-01 3.0
-- 3 30 3 0.61E-02 0.11E-02 3.0
-- 4 37 7 0.13E-02 0.42E-04 2.2
-- 5 40 10 0.66E-04 0.29E-06 1.2
-+ 1 10 0 0.24E+00 0.10+100 2.0
-+ 2 20 0 0.30E-01 0.62E-01 2.0
-+ 3 30 3 0.61E-02 0.11E-02 2.0
-+ 4 37 7 0.13E-02 0.42E-04 1.5
-+ 5 40 10 0.66E-04 0.29E-06 0.9
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926854 a.u.
-
-- -------------------------------------------------------
-- Root 1 singlet b2 0.295376754 a.u. ( 8.0376139 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.26343 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ -0.07629 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.95106 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 1.63778 YYZ 0.00000 YZZ 0.73751
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01366
-+ ----------------------------------------------------------------------------
-+ Root 1 singlet b2 0.295376754 a.u. 8.0376 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ 0.07629 ZZ -0.00000
-+ Dipole Oscillator Strength 0.01366
-
-- Occ. 5 b2 --- Virt. 6 a1 -0.99951
-- -------------------------------------------------------
-- Root 2 singlet a2 0.369341847 a.u. ( 10.0503073 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY -0.24180 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.34811 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Occ. 5 b2 --- Virt. 6 a1 -0.99951
-+ ----------------------------------------------------------------------------
-+ Root 2 singlet a2 0.369341847 a.u. 10.0503 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000
-+ Transition Moments XX -0.00000 XY 0.24180 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99928
-- -------------------------------------------------------
-- Root 3 singlet a1 0.390030371 a.u. ( 10.6132709 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.63051
-- Transition Moments XX -0.66914 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.11256 YZ 0.00000 ZZ -0.47960
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.78259
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.93744 YZZ 0.00000
-- Transition Moments ZZZ 3.69654
-- Dipole Oscillator Strength 0.10337
-+ Occ. 5 b2 --- Virt. 7 b1 -0.99928
-+ ----------------------------------------------------------------------------
-+ Root 3 singlet a1 0.390030371 a.u. 10.6133 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.63051
-+ Transition Moments XX -0.66914 XY 0.00000 XZ -0.00000
-+ Transition Moments YY -0.11256 YZ -0.00000 ZZ -0.47960
-+ Dipole Oscillator Strength 0.10337
-
-- Occ. 3 b1 --- Virt. 7 b1 -0.14371
-- Occ. 4 a1 --- Virt. 6 a1 0.98714
-- -------------------------------------------------------
-- Root 4 singlet b1 0.469576539 a.u. ( 12.7778332 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 7 b1 -0.14371
-+ Occ. 4 a1 --- Virt. 6 a1 0.98714
-+ ----------------------------------------------------------------------------
-+ Root 4 singlet b1 0.469576539 a.u. 12.7778 eV
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.49420 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.07646
-+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.57166
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.07646
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.21504
-- Occ. 4 a1 --- Virt. 7 b1 0.97435
-- -------------------------------------------------------
-- Root 5 singlet b1 0.535612101 a.u. ( 14.5747530 eV)
-- -------------------------------------------------------
-- Transition Moments X 1.12071 Y 0.00000 Z 0.00000
-+ Occ. 3 b1 --- Virt. 6 a1 -0.21504
-+ Occ. 4 a1 --- Virt. 7 b1 0.97435
-+ ----------------------------------------------------------------------------
-+ Root 5 singlet b1 0.535612101 a.u. 14.5748 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.44848
-+ Dipole Oscillator Strength 0.44848
-
-- Occ. 3 b1 --- Virt. 6 a1 0.97526
-- Occ. 4 a1 --- Virt. 7 b1 0.21256
-- -------------------------------------------------------
-- Root 6 singlet a1 0.663605774 a.u. ( 18.0576396 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.75398
-- Transition Moments XX 2.03689 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.12328 YZ 0.00000 ZZ 0.65306
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.99076
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.90016 YZZ 0.00000
-- Transition Moments ZZZ -3.17499
-- Dipole Oscillator Strength 0.25150
-+ Occ. 3 b1 --- Virt. 6 a1 0.97526
-+ Occ. 4 a1 --- Virt. 7 b1 0.21256
-+ ----------------------------------------------------------------------------
-+ Root 6 singlet a1 0.663605774 a.u. 18.0576 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.75398
-+ Transition Moments XX -2.03689 XY 0.00000 XZ -0.00000
-+ Transition Moments YY -0.12328 YZ 0.00000 ZZ -0.65306
-+ Dipole Oscillator Strength 0.25150
-
-- Occ. 2 a1 --- Virt. 6 a1 0.09486
-- Occ. 3 b1 --- Virt. 7 b1 -0.96292
-- Occ. 4 a1 --- Virt. 6 a1 -0.12508
-- Occ. 4 a1 --- Virt. 9 a1 -0.10386
-- Occ. 4 a1 --- Virt. 11 a1 -0.08161
-- Occ. 5 b2 --- Virt. 10 b2 -0.15800
-- -------------------------------------------------------
-- Root 7 singlet a2 0.962306208 a.u. ( 26.1856954 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ Occ. 2 a1 --- Virt. 6 a1 0.09486
-+ Occ. 3 b1 --- Virt. 7 b1 0.96292
-+ Occ. 4 a1 --- Virt. 6 a1 0.12508
-+ Occ. 4 a1 --- Virt. 9 a1 0.10386
-+ Occ. 4 a1 --- Virt. 11 a1 -0.08161
-+ Occ. 5 b2 --- Virt. 10 b2 0.15800
-+ ----------------------------------------------------------------------------
-+ Root 7 singlet a2 0.962306208 a.u. 26.1857 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY -0.42398 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ -0.19812 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 8 b1 0.99956
-- -------------------------------------------------------
-- Root 8 singlet b2 1.010100569 a.u. ( 27.4862467 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.40833 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.33992 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.48091 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 1.84755 YYZ 0.00000 YZZ 0.67571
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.11228
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99956
-+ ----------------------------------------------------------------------------
-+ Root 8 singlet b2 1.010100569 a.u. 27.4862 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.40833 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ 0.33992 ZZ 0.00000
-+ Dipole Oscillator Strength 0.11228
-
-- Occ. 5 b2 --- Virt. 9 a1 -0.97219
-- Occ. 5 b2 --- Virt. 11 a1 -0.22508
-- -------------------------------------------------------
-- Root 9 singlet a1 1.020958106 a.u. ( 27.7816954 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.22976
-- Transition Moments XX 0.83086 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.20565 YZ 0.00000 ZZ 0.50113
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.00281
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.53178 YZZ 0.00000
-- Transition Moments ZZZ -1.63951
-- Dipole Oscillator Strength 0.03593
-+ Occ. 5 b2 --- Virt. 9 a1 0.97219
-+ Occ. 5 b2 --- Virt. 11 a1 -0.22508
-+ ----------------------------------------------------------------------------
-+ Root 9 singlet a1 1.020958106 a.u. 27.7817 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.22976
-+ Transition Moments XX 0.83086 XY 0.00000 XZ -0.00000
-+ Transition Moments YY -0.20565 YZ -0.00000 ZZ 0.50113
-+ Dipole Oscillator Strength 0.03593
-
-- Occ. 2 a1 --- Virt. 6 a1 -0.93893
-- Occ. 4 a1 --- Virt. 9 a1 -0.13755
-- Occ. 5 b2 --- Virt. 10 b2 -0.30541
-- -------------------------------------------------------
-- Root 10 singlet b1 1.076371535 a.u. ( 29.2895722 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.93893
-+ Occ. 4 a1 --- Virt. 9 a1 -0.13755
-+ Occ. 5 b2 --- Virt. 10 b2 -0.30541
-+ ----------------------------------------------------------------------------
-+ Root 10 singlet b1 1.076371535 a.u. 29.2896 eV
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.47819 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -0.13748
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 1.33946 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.29917 XYZ 0.00000 XZZ 0.95485
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.16409
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.13748
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.16409
-
-- Occ. 2 a1 --- Virt. 7 b1 0.58185
-- Occ. 3 b1 --- Virt. 9 a1 0.17115
-- Occ. 3 b1 --- Virt. 11 a1 -0.07118
-- Occ. 4 a1 --- Virt. 8 b1 0.78998
-+ Occ. 2 a1 --- Virt. 7 b1 -0.58185
-+ Occ. 3 b1 --- Virt. 9 a1 0.17115
-+ Occ. 3 b1 --- Virt. 11 a1 0.07118
-+ Occ. 4 a1 --- Virt. 8 b1 0.78998
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926970
-- Excitation energy = 0.295376754447
-- Excited state energy = -76.124361172523
-+ Ground state energy = -76.419737926854
-+ Excitation energy = 0.295376754474
-+ Excited state energy = -76.124361172379
-
-
-- 10 smallest eigenvalue differences
-+ 10 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-- 10 1 4 8 b1 0.75685 -0.37102 30.69
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
-+ 10 1 4 8 b1 -0.371 0.757 30.691
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -1525,119 +1502,119 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 10 0 0.73E-01 0.10+100 3.0
-- 2 20 0 0.32E-01 0.11E-01 3.0
-- 3 30 3 0.16E-01 0.31E-02 3.0
-- 4 37 7 0.22E-01 0.22E-02 2.2
-- 5 40 8 0.53E-02 0.57E-03 1.2
-- 6 42 9 0.63E-03 0.19E-04 1.0
-- 7 43 10 0.54E-04 0.11E-06 0.7
-+ 1 10 0 0.73E-01 0.10+100 2.0
-+ 2 20 0 0.32E-01 0.11E-01 2.0
-+ 3 30 3 0.16E-01 0.31E-02 2.0
-+ 4 37 7 0.22E-01 0.22E-02 1.5
-+ 5 40 8 0.53E-02 0.57E-03 0.9
-+ 6 42 9 0.63E-03 0.19E-04 0.7
-+ 7 43 10 0.54E-04 0.11E-06 0.6
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926854 a.u.
-
-- -------------------------------------------------------
-- Root 1 triplet b2 0.267147049 a.u. ( 7.2694442 eV)
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
-+ Root 1 triplet b2 0.267147049 a.u. 7.2694 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 6 a1 0.99846
-- -------------------------------------------------------
-- Root 2 triplet a1 0.344563209 a.u. ( 9.3760460 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 6 a1 -0.99846
-+ ----------------------------------------------------------------------------
-+ Root 2 triplet a1 0.344563209 a.u. 9.3760 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 7 b1 0.06686
-- Occ. 4 a1 --- Virt. 6 a1 0.99542
-- Occ. 4 a1 --- Virt. 9 a1 -0.05058
-- -------------------------------------------------------
-- Root 3 triplet a2 0.349307772 a.u. ( 9.5051521 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 7 b1 -0.06686
-+ Occ. 4 a1 --- Virt. 6 a1 -0.99542
-+ Occ. 4 a1 --- Virt. 9 a1 0.05058
-+ ----------------------------------------------------------------------------
-+ Root 3 triplet a2 0.349307772 a.u. 9.5052 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99797
-- -------------------------------------------------------
-- Root 4 triplet b1 0.418901449 a.u. ( 11.3988933 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 7 b1 0.99797
-+ ----------------------------------------------------------------------------
-+ Root 4 triplet b1 0.418901449 a.u. 11.3989 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.24097
-- Occ. 4 a1 --- Virt. 7 b1 -0.96674
-- Occ. 4 a1 --- Virt. 8 b1 -0.06489
-- -------------------------------------------------------
-- Root 5 triplet b1 0.482245154 a.u. ( 13.1225639 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.24097
-+ Occ. 4 a1 --- Virt. 7 b1 -0.96674
-+ Occ. 4 a1 --- Virt. 8 b1 -0.06489
-+ ----------------------------------------------------------------------------
-+ Root 5 triplet b1 0.482245154 a.u. 13.1226 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.96696
-- Occ. 3 b1 --- Virt. 9 a1 0.05175
-- Occ. 4 a1 --- Virt. 7 b1 0.24346
-- -------------------------------------------------------
-- Root 6 triplet a1 0.547157754 a.u. ( 14.8889264 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.96696
-+ Occ. 3 b1 --- Virt. 9 a1 0.05175
-+ Occ. 4 a1 --- Virt. 7 b1 0.24346
-+ ----------------------------------------------------------------------------
-+ Root 6 triplet a1 0.547157754 a.u. 14.8889 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.05763
-- Occ. 3 b1 --- Virt. 7 b1 0.99063
-- Occ. 3 b1 --- Virt. 8 b1 0.07149
-- Occ. 3 b1 --- Virt. 12 b1 -0.05439
-- Occ. 4 a1 --- Virt. 6 a1 -0.07162
-- -------------------------------------------------------
-- Root 7 triplet a1 0.946720987 a.u. ( 25.7615998 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 -0.05763
-+ Occ. 3 b1 --- Virt. 7 b1 0.99063
-+ Occ. 3 b1 --- Virt. 8 b1 0.07149
-+ Occ. 3 b1 --- Virt. 12 b1 0.05439
-+ Occ. 4 a1 --- Virt. 6 a1 -0.07162
-+ ----------------------------------------------------------------------------
-+ Root 7 triplet a1 0.946720987 a.u. 25.7616 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.87385
-- Occ. 2 a1 --- Virt. 9 a1 -0.06323
-- Occ. 3 b1 --- Virt. 7 b1 -0.07834
-- Occ. 3 b1 --- Virt. 8 b1 0.05758
-- Occ. 3 b1 --- Virt. 12 b1 -0.05417
-- Occ. 4 a1 --- Virt. 9 a1 -0.23540
-- Occ. 4 a1 --- Virt. 11 a1 -0.08491
-- Occ. 5 b2 --- Virt. 10 b2 -0.39142
-- -------------------------------------------------------
-- Root 8 triplet a2 0.949754726 a.u. ( 25.8441520 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.87385
-+ Occ. 2 a1 --- Virt. 9 a1 -0.06323
-+ Occ. 3 b1 --- Virt. 7 b1 0.07834
-+ Occ. 3 b1 --- Virt. 8 b1 -0.05758
-+ Occ. 3 b1 --- Virt. 12 b1 -0.05417
-+ Occ. 4 a1 --- Virt. 9 a1 0.23540
-+ Occ. 4 a1 --- Virt. 11 a1 -0.08491
-+ Occ. 5 b2 --- Virt. 10 b2 0.39142
-+ ----------------------------------------------------------------------------
-+ Root 8 triplet a2 0.949754726 a.u. 25.8442 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 8 b1 -0.99852
-- -------------------------------------------------------
-- Root 9 triplet b2 0.971912378 a.u. ( 26.4470927 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 8 b1 0.99852
-+ ----------------------------------------------------------------------------
-+ Root 9 triplet b2 0.971912378 a.u. 26.4471 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 4 a1 --- Virt. 10 b2 -0.12215
-- Occ. 5 b2 --- Virt. 9 a1 -0.97740
-- Occ. 5 b2 --- Virt. 11 a1 -0.16502
-- -------------------------------------------------------
-- Root 10 triplet a1 0.999273022 a.u. ( 27.1916140 eV)
-- -------------------------------------------------------
-+ Occ. 4 a1 --- Virt. 10 b2 -0.12215
-+ Occ. 5 b2 --- Virt. 9 a1 -0.97740
-+ Occ. 5 b2 --- Virt. 11 a1 0.16502
-+ ----------------------------------------------------------------------------
-+ Root 10 triplet a1 0.999273022 a.u. 27.1916 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.45129
-- Occ. 4 a1 --- Virt. 9 a1 0.18917
-- Occ. 4 a1 --- Virt. 11 a1 0.18125
-- Occ. 5 b2 --- Virt. 10 b2 0.85139
-+ Occ. 2 a1 --- Virt. 6 a1 0.45129
-+ Occ. 4 a1 --- Virt. 9 a1 -0.18917
-+ Occ. 4 a1 --- Virt. 11 a1 0.18125
-+ Occ. 5 b2 --- Virt. 10 b2 -0.85139
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926970
-- Excitation energy = 0.267147048664
-- Excited state energy = -76.152590878305
-+ Ground state energy = -76.419737926854
-+ Excitation energy = 0.267147048686
-+ Excited state energy = -76.152590878168
-
-
-- Task times cpu: 27.3s wall: 27.4s
-+ Task times cpu: 18.4s wall: 18.5s
-
-
- NWChem Input Module
-@@ -1652,6 +1629,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -1736,100 +1731,111 @@
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 a2 15 a1
-
-- Time after variat. SCF: 55.5
-- Time prior to 1st pass: 55.5
-+ Time after variat. SCF: 37.0
-+ Time prior to 1st pass: 37.0
-
- #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58806
-+ Max. records in memory = 2 Max. records in file = 17697
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 23 Max. recs in file = 94384
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968615
-- Stack Space remaining (MW): 16.38 16383754
-+ Heap Space remaining (MW): 12.69 12691738
-+ Stack Space remaining (MW): 13.11 13106924
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 1.17D-08 9.43D-14 55.8
-- d= 0,ls=0.0,diis 2 -76.4197379270 -8.53D-14 7.62D-09 1.60D-13 56.0
-+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 1.17D-08 9.42D-14 37.2
-+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.98D-13 7.62D-09 1.60D-13 37.4
-
-
-- Total DFT energy = -76.419737926971
-- One electron energy = -123.023474430090
-- Coulomb energy = 46.835825759709
-- Exchange-Corr. energy = -9.351530639141
-+ Total DFT energy = -76.419737926855
-+ One electron energy = -123.023474430511
-+ Coulomb energy = 46.835825760308
-+ Exchange-Corr. energy = -9.351530639204
- Nuclear repulsion energy = 9.119441382552
-
- Numeric. integr. density = 10.000001105934
-
-- Total iterative time = 0.5s
-+ Total iterative time = 0.4s
-
-
-
-+ 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=-1.913801D+01 Symmetry=a1
-- MO Center= -2.3D-13, 1.1D-16, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.992881 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1
-- MO Center= -5.1D-11, -8.1D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -5.2D-11, -8.3D-13, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422148 1 O s
-- 1 -0.210485 1 O s 21 0.151985 3 H s
-- 16 0.151985 2 H s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 7.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157241 2 H s 22 0.157241 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157241 2 H s 22 -0.157241 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= -1.8D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -2.2D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.552652 1 O pz 6 -0.416361 1 O s
-- 9 -0.364042 1 O pz 2 -0.174171 1 O s
-+ 5 0.552652 1 O pz 6 0.416361 1 O s
-+ 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -2.0D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -3.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
-- MO Center= 2.2D-11, 6.9D-14, -6.2D-01, r^2= 2.4D+00
-+ MO Center= 2.1D-11, 6.2D-14, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.261195 1 O s 17 0.969306 2 H s
-- 22 0.969306 3 H s 9 0.469996 1 O pz
-- 5 0.275960 1 O pz
-+ 6 1.261195 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
-+ 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -6.8D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -6.5D-11, 3.0D-23, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 -1.286510 3 H s 17 1.286510 2 H s
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
- 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 4.3D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 1.9D-11, 3.4D-23, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -1838,66 +1844,66 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.9D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -1.6D-12, 6.5D-16, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647807 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566894 3 H s
-- 16 0.566894 2 H s 9 -0.558049 1 O pz
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
- 10 0.262150 1 O dxx 6 0.238812 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
-- MO Center= -1.4D-13, 8.2D-12, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -7.2D-14, 6.5D-12, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -2.0D-11, -7.8D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= 6.2D-12, -6.9D-12, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350166 1 O s 2 -0.816728 1 O s
- 9 0.807033 1 O pz 5 -0.529854 1 O pz
-- 21 0.502429 3 H s 16 0.502429 2 H s
-- 22 -0.381525 3 H s 17 -0.381525 2 H s
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -3.4D-12, 1.5D-23, 1.2D-01, r^2= 1.6D+00
-+ MO Center= -5.1D-12, -2.6D-24, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
-- MO Center= 1.3D-11, 4.2D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 4.0D-12, 4.5D-13, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
-- MO Center= 1.9D-12, -2.6D-14, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 1.8D-12, -2.0D-14, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 19 -0.350698 2 H py
-- 24 0.350698 3 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -5.9D-12, -9.8D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -4.3D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -0.901910 1 O s 15 0.788597 1 O dzz
-- 9 0.519667 1 O pz 2 0.323896 1 O s
-- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
-- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
-- 21 0.237555 3 H s 16 0.237555 2 H s
-+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
-+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- center of mass
-@@ -1915,17 +1921,17 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 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 -0.803750 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
-- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
-+ 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 -5.306781 -2.653391 -2.653391 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
-
-
-@@ -1970,7 +1976,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 9
-- Max subspacesize : 100
-+ Max subspacesize : 5800
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -1980,26 +1986,26 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32767375 doubles
-- Available MA space size is 32766361 doubles
-+ Available GA space size is 26213775 doubles
-+ Available MA space size is 26212684 doubles
- Length of a trial vector is 100
- Algorithm : Incore multiple tensor contraction
-- Estimated peak GA usage is 89300 doubles
-+ Estimated peak GA usage is 2369300 doubles
- Estimated peak MA usage is 57600 doubles
-
-- 9 smallest eigenvalue differences
-+ 9 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -2007,166 +2013,130 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 9 0 0.44E+00 0.10+100 2.7
-- 2 27 0 0.52E-01 0.53E-01 4.8
-- 3 45 1 0.12E-01 0.86E-03 4.7
-- 4 61 4 0.24E-02 0.19E-04 4.3
-- 5 71 7 0.40E-03 0.55E-06 2.8
-- 6 75 9 0.66E-04 0.13E-07 1.4
-+ 1 9 0 0.44E+00 0.10+100 1.8
-+ 2 27 0 0.52E-01 0.53E-01 3.3
-+ 3 45 1 0.12E-01 0.86E-03 3.2
-+ 4 61 4 0.24E-02 0.19E-04 2.9
-+ 5 71 7 0.40E-03 0.55E-06 2.0
-+ 6 75 9 0.66E-04 0.13E-07 1.0
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926855 a.u.
-
-- -------------------------------------------------------
-- Root 1 singlet b2 0.294221000 a.u. ( 8.0061642 eV)
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
-+ Root 1 singlet b2 0.294221000 a.u. 8.0062 eV
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.00000 Y -0.26890 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.60959 YYZ 0.00000 YZZ -0.72276
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01418
-+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000
-+ Dipole Oscillator Strength 0.01418
-
-- Occ. 5 b2 --- Virt. 6 a1 1.00002 X
-- -------------------------------------------------------
-- Root 2 singlet a2 0.369097182 a.u. ( 10.0436496 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X
-+ ----------------------------------------------------------------------------
-+ Root 2 singlet a2 0.369097182 a.u. 10.0436 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
-+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X
-- -------------------------------------------------------
-- Root 3 singlet a1 0.387064420 a.u. ( 10.5325632 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.60463
-- Transition Moments XX 0.62350 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000
-- Transition Moments ZZZ -3.60522
-- Dipole Oscillator Strength 0.09433
-+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X
-+ ----------------------------------------------------------------------------
-+ Root 3 singlet a1 0.387064420 a.u. 10.5326 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463
-+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000
-+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941
-+ Dipole Oscillator Strength 0.09433
-
-- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X
-- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
-- -------------------------------------------------------
-- Root 4 singlet b1 0.466992132 a.u. ( 12.7075079 eV)
-- -------------------------------------------------------
-- Transition Moments X -0.47326 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58528
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -0.51687 XYZ 0.00000 XZZ -1.56810
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.06973
-+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X
-+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
-+ ----------------------------------------------------------------------------
-+ Root 4 singlet b1 0.466992132 a.u. 12.7075 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.47326 Y 0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.06973
-
-- Occ. 3 b1 --- Virt. 6 a1 0.19330 X
-- Occ. 4 a1 --- Virt. 7 b1 0.98016 X
-- -------------------------------------------------------
-- Root 5 singlet b1 0.533227391 a.u. ( 14.5098617 eV)
-- -------------------------------------------------------
-- Transition Moments X -1.05196 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.96330
-+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X
-+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
-+ ----------------------------------------------------------------------------
-+ Root 5 singlet b1 0.533227391 a.u. 14.5099 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 1.05196 Y -0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -7.34419 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -1.45603 XYZ 0.00000 XZZ -2.57081
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.39338
-+ Dipole Oscillator Strength 0.39338
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.98069 X
-- Occ. 4 a1 --- Virt. 7 b1 0.19253 X
-- -------------------------------------------------------
-- Root 6 singlet a1 0.652737975 a.u. ( 17.7619116 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.68471
-- Transition Moments XX 1.92244 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.09170 YZ 0.00000 ZZ 0.58365
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -2.81222
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.83325 YZZ 0.00000
-- Transition Moments ZZZ -2.91254
-- Dipole Oscillator Strength 0.20401
-+ Occ. 3 b1 --- Virt. 6 a1 0.98069 X
-+ Occ. 4 a1 --- Virt. 7 b1 0.19253 X
-+ ----------------------------------------------------------------------------
-+ Root 6 singlet a1 0.652737975 a.u. 17.7619 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.68471
-+ Transition Moments XX -1.92244 XY 0.00000 XZ -0.00000
-+ Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365
-+ Dipole Oscillator Strength 0.20401
-
-- Occ. 2 a1 --- Virt. 6 a1 0.07438 X
-- Occ. 3 b1 --- Virt. 7 b1 0.97814 X
-- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
-- Occ. 4 a1 --- Virt. 9 a1 0.08439 X
-- Occ. 4 a1 --- Virt. 11 a1 -0.06625 X
-- Occ. 5 b2 --- Virt. 10 b2 -0.12788 X
-- -------------------------------------------------------
-- Root 7 singlet a2 0.962204477 a.u. ( 26.1829271 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.41976 XZ 0.00000
-+ Occ. 2 a1 --- Virt. 6 a1 0.07438 X
-+ Occ. 3 b1 --- Virt. 7 b1 0.97814 X
-+ Occ. 4 a1 --- Virt. 6 a1 0.11134 X
-+ Occ. 4 a1 --- Virt. 9 a1 0.08439 X
-+ Occ. 4 a1 --- Virt. 11 a1 -0.06625 X
-+ Occ. 5 b2 --- Virt. 10 b2 0.12788 X
-+ ----------------------------------------------------------------------------
-+ Root 7 singlet a2 0.962204477 a.u. 26.1829 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.19957 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 8 b1 0.99958 X
-- -------------------------------------------------------
-- Root 8 singlet b2 1.009123499 a.u. ( 27.4596592 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y -0.39330 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.10406
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X
-+ ----------------------------------------------------------------------------
-+ Root 8 singlet b2 1.009123499 a.u. 27.4597 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.39330 Z 0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ 0.33633 ZZ 0.00000
-+ Dipole Oscillator Strength 0.10406
-
-- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
-- Occ. 5 b2 --- Virt. 11 a1 0.21394 X
-- -------------------------------------------------------
-- Root 9 singlet a1 1.018624616 a.u. ( 27.7181979 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.22039
-- Transition Moments XX -0.78607 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.93141
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.50865 YZZ 0.00000
-- Transition Moments ZZZ 1.56142
-- Dipole Oscillator Strength 0.03298
-+ Occ. 5 b2 --- Virt. 9 a1 0.97515 X
-+ Occ. 5 b2 --- Virt. 11 a1 -0.21394 X
-+ ----------------------------------------------------------------------------
-+ Root 9 singlet a1 1.018624616 a.u. 27.7182 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.22039
-+ Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000
-+ Transition Moments YY -0.18701 YZ -0.00000 ZZ 0.47718
-+ Dipole Oscillator Strength 0.03298
-
-- Occ. 2 a1 --- Virt. 6 a1 0.94922 X
-- Occ. 4 a1 --- Virt. 9 a1 -0.12842 X
-- Occ. 5 b2 --- Virt. 10 b2 0.27970 X
-+ Occ. 2 a1 --- Virt. 6 a1 0.94922 X
-+ Occ. 4 a1 --- Virt. 9 a1 -0.12842 X
-+ Occ. 5 b2 --- Virt. 10 b2 -0.27970 X
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926971
-- Excitation energy = 0.294221000360
-- Excited state energy = -76.125516926611
-+ Ground state energy = -76.419737926855
-+ Excitation energy = 0.294221000398
-+ Excited state energy = -76.125516926457
-
-
-- 9 smallest eigenvalue differences
-+ 9 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -2174,109 +2144,109 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 9 0 0.13E+00 0.10+100 2.6
-- 2 27 0 0.67E-01 0.14E-01 4.7
-- 3 45 0 0.26E-01 0.64E-02 5.0
-- 4 62 4 0.56E-02 0.24E-03 4.8
-- 5 72 7 0.65E-03 0.75E-05 3.0
-- 6 76 8 0.14E-03 0.32E-07 1.5
-- 7 78 9 0.43E-04 0.10E-08 1.0
-+ 1 9 0 0.13E+00 0.10+100 1.8
-+ 2 27 0 0.67E-01 0.14E-01 3.2
-+ 3 45 0 0.26E-01 0.64E-02 3.2
-+ 4 62 4 0.56E-02 0.24E-03 3.1
-+ 5 72 7 0.65E-03 0.75E-05 2.0
-+ 6 76 8 0.14E-03 0.32E-07 1.0
-+ 7 78 9 0.43E-04 0.10E-08 0.7
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926855 a.u.
-
-- -------------------------------------------------------
-- Root 1 triplet b2 0.265905120 a.u. ( 7.2356495 eV)
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
-+ Root 1 triplet b2 0.265905120 a.u. 7.2356 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 6 a1 0.99896 X
-- -------------------------------------------------------
-- Root 2 triplet a1 0.342027715 a.u. ( 9.3070516 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 6 a1 -0.99896 X
-+ ----------------------------------------------------------------------------
-+ Root 2 triplet a1 0.342027715 a.u. 9.3071 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X
-- Occ. 4 a1 --- Virt. 6 a1 0.99528 X
-- Occ. 4 a1 --- Virt. 9 a1 0.05540 X
-- -------------------------------------------------------
-- Root 3 triplet a2 0.348121083 a.u. ( 9.4728607 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 7 b1 0.07910 X
-+ Occ. 4 a1 --- Virt. 6 a1 0.99528 X
-+ Occ. 4 a1 --- Virt. 9 a1 -0.05540 X
-+ ----------------------------------------------------------------------------
-+ Root 3 triplet a2 0.348121083 a.u. 9.4729 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99830 X
-- -------------------------------------------------------
-- Root 4 triplet b1 0.415497570 a.u. ( 11.3062689 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X
-+ ----------------------------------------------------------------------------
-+ Root 4 triplet b1 0.415497570 a.u. 11.3063 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 0.26602 X
-- Occ. 4 a1 --- Virt. 7 b1 -0.96114 X
-- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X
-- -------------------------------------------------------
-- Root 5 triplet b1 0.480288082 a.u. ( 13.0693092 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 0.26602 X
-+ Occ. 4 a1 --- Virt. 7 b1 0.96114 X
-+ Occ. 4 a1 --- Virt. 8 b1 0.06943 X
-+ ----------------------------------------------------------------------------
-+ Root 5 triplet b1 0.480288082 a.u. 13.0693 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 0.96099 X
-- Occ. 3 b1 --- Virt. 9 a1 0.05448 X
-- Occ. 4 a1 --- Virt. 7 b1 0.26744 X
-- -------------------------------------------------------
-- Root 6 triplet a1 0.542223017 a.u. ( 14.7546453 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 0.96099 X
-+ Occ. 3 b1 --- Virt. 9 a1 -0.05448 X
-+ Occ. 4 a1 --- Virt. 7 b1 -0.26744 X
-+ ----------------------------------------------------------------------------
-+ Root 6 triplet a1 0.542223017 a.u. 14.7546 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.06283 X
-- Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
-- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
-- Occ. 3 b1 --- Virt. 12 b1 0.05866 X
-- Occ. 4 a1 --- Virt. 6 a1 -0.08307 X
-- -------------------------------------------------------
-- Root 7 triplet a1 0.942023329 a.u. ( 25.6337700 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X
-+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
-+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
-+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X
-+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X
-+ ----------------------------------------------------------------------------
-+ Root 7 triplet a1 0.942023329 a.u. 25.6338 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.84757 X
-- Occ. 2 a1 --- Virt. 9 a1 0.06565 X
-- Occ. 3 b1 --- Virt. 7 b1 0.08711 X
-- Occ. 3 b1 --- Virt. 8 b1 -0.07050 X
-- Occ. 3 b1 --- Virt. 12 b1 0.05956 X
-- Occ. 4 a1 --- Virt. 9 a1 0.26129 X
-- Occ. 4 a1 --- Virt. 11 a1 -0.09677 X
-- Occ. 5 b2 --- Virt. 10 b2 -0.42574 X
-- -------------------------------------------------------
-- Root 8 triplet a2 0.949236740 a.u. ( 25.8300569 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 -0.84757 X
-+ Occ. 2 a1 --- Virt. 9 a1 0.06565 X
-+ Occ. 3 b1 --- Virt. 7 b1 -0.08711 X
-+ Occ. 3 b1 --- Virt. 8 b1 0.07050 X
-+ Occ. 3 b1 --- Virt. 12 b1 0.05956 X
-+ Occ. 4 a1 --- Virt. 9 a1 -0.26129 X
-+ Occ. 4 a1 --- Virt. 11 a1 0.09677 X
-+ Occ. 5 b2 --- Virt. 10 b2 -0.42574 X
-+ ----------------------------------------------------------------------------
-+ Root 8 triplet a2 0.949236740 a.u. 25.8301 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
-- -------------------------------------------------------
-- Root 9 triplet b2 0.970542370 a.u. ( 26.4098129 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
-+ ----------------------------------------------------------------------------
-+ Root 9 triplet b2 0.970542370 a.u. 26.4098 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 4 a1 --- Virt. 10 b2 0.12892 X
-- Occ. 5 b2 --- Virt. 9 a1 -0.97615 X
-- Occ. 5 b2 --- Virt. 11 a1 0.16889 X
-+ Occ. 4 a1 --- Virt. 10 b2 -0.12892 X
-+ Occ. 5 b2 --- Virt. 9 a1 -0.97615 X
-+ Occ. 5 b2 --- Virt. 11 a1 0.16889 X
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926971
-- Excitation energy = 0.265905119631
-- Excited state energy = -76.153832807340
-+ Ground state energy = -76.419737926855
-+ Excitation energy = 0.265905119664
-+ Excited state energy = -76.153832807191
-
-
-- Task times cpu: 44.0s wall: 44.1s
-+ Task times cpu: 29.8s wall: 29.9s
-
-
- NWChem Input Module
-@@ -2291,6 +2261,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -2375,100 +2363,111 @@
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 a2 15 a1
-
-- Time after variat. SCF: 99.5
-- Time prior to 1st pass: 99.5
-+ Time after variat. SCF: 66.8
-+ Time prior to 1st pass: 66.8
-
- #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58806
-+ Max. records in memory = 2 Max. records in file = 17697
- No. of bits per label = 8 No. of bits per value = 64
-
-
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 23 Max. recs in file = 94384
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968615
-- Stack Space remaining (MW): 16.38 16383754
-+ Heap Space remaining (MW): 12.69 12691738
-+ Stack Space remaining (MW): 13.11 13106924
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 8.23D-10 4.32D-16 99.8
-- d= 0,ls=0.0,diis 2 -76.4197379270 1.42D-13 5.09D-10 6.62D-16 100.0
-+ d= 0,ls=0.0,diis 1 -76.4197379269 -8.55D+01 8.23D-10 4.32D-16 67.0
-+ d= 0,ls=0.0,diis 2 -76.4197379269 -2.70D-13 5.10D-10 6.61D-16 67.2
-
-
-- Total DFT energy = -76.419737926971
-- One electron energy = -123.023475209748
-- Coulomb energy = 46.835826645279
-- Exchange-Corr. energy = -9.351530745054
-+ Total DFT energy = -76.419737926855
-+ One electron energy = -123.023475209758
-+ Coulomb energy = 46.835826645412
-+ Exchange-Corr. energy = -9.351530745061
- Nuclear repulsion energy = 9.119441382552
-
- Numeric. integr. density = 10.000001105934
-
-- Total iterative time = 0.5s
-+ Total iterative time = 0.4s
-
-
-
-+ 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=-1.913801D+01 Symmetry=a1
-- MO Center= -2.3D-13, 9.4D-17, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -2.2D-13, 1.8D-16, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 1 -0.992881 1 O s
-+ 1 0.992881 1 O s
-
- Vector 2 Occ=2.000000D+00 E=-9.973140D-01 Symmetry=a1
-- MO Center= -5.4D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -5.3D-11, -8.0D-13, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422148 1 O s
-- 1 -0.210485 1 O s 21 0.151985 3 H s
-- 16 0.151985 2 H s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=2.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 8.2D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157241 2 H s 22 0.157241 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157241 2 H s 22 -0.157241 3 H s
-
- Vector 4 Occ=2.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= -2.4D-12, -2.4D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -1.0D-11, 2.6D-24, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552653 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=2.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -6.6D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -4.3D-13, 7.4D-13, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 4 -0.643967 1 O py 8 -0.494567 1 O py
-+ 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
-- MO Center= -1.8D-11, -1.7D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= -4.9D-12, 7.2D-14, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.261195 1 O s 22 0.969306 3 H s
-- 17 0.969306 2 H s 9 0.469996 1 O pz
-- 5 0.275960 1 O pz
-+ 6 1.261195 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
-+ 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -3.7D-12, 7.1D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -3.8D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= -5.1D-12, 1.7D-23, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 4.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -2477,66 +2476,66 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= 1.2D-11, -3.3D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -3.5D-10, -3.1D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.647807 1 O pz 17 0.601436 2 H s
-- 22 0.601436 3 H s 16 -0.566894 2 H s
-- 21 -0.566894 3 H s 9 0.558049 1 O pz
-- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
-- 18 -0.164396 2 H px 23 0.164396 3 H px
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
-+ 10 0.262150 1 O dxx 6 0.238812 1 O s
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
-- MO Center= -2.5D-13, 6.9D-12, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -4.4D-13, 8.9D-12, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 8 1.037304 1 O py 4 -0.959670 1 O py
-+ 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= 1.3D-12, -6.5D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -1.8D-11, -8.4D-12, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.350166 1 O s 2 0.816728 1 O s
-- 9 -0.807033 1 O pz 5 0.529854 1 O pz
-- 21 -0.502429 3 H s 16 -0.502429 2 H s
-- 17 0.381525 2 H s 22 0.381525 3 H s
-- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
-+ 6 1.350166 1 O s 2 -0.816728 1 O s
-+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
-+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -3.1D-12, 1.2D-23, 1.2D-01, r^2= 1.6D+00
-+ MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
-- MO Center= -2.9D-12, 3.2D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 2.1D-11, 3.9D-13, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
-- 9 -0.990461 1 O pz 22 -0.770199 3 H s
-- 17 -0.770199 2 H s 10 -0.625764 1 O dxx
-+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
-+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
-- MO Center= -1.6D-12, -2.2D-14, -1.3D-01, r^2= 7.7D-01
-+ MO Center= -2.3D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 24 0.350698 3 H py
-- 19 -0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= 1.0D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -1.4D-13, 4.6D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.901910 1 O s 15 -0.788597 1 O dzz
- 9 -0.519667 1 O pz 2 -0.323896 1 O s
- 10 0.255739 1 O dxx 20 0.248206 2 H pz
- 25 0.248206 3 H pz 13 0.245549 1 O dyy
-- 21 -0.237555 3 H s 16 -0.237555 2 H s
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- center of mass
-@@ -2554,17 +2553,17 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 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 -0.803750 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
-- 2 1 1 0 0.000000 0.000000 0.000000 0.000000
-+ 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 -5.306781 -2.653391 -2.653391 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
-
-
-@@ -2609,7 +2608,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 9
-- Max subspacesize : 100
-+ Max subspacesize : 5800
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -2619,26 +2618,26 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32767375 doubles
-- Available MA space size is 32766361 doubles
-+ Available GA space size is 26213775 doubles
-+ Available MA space size is 26212684 doubles
- Length of a trial vector is 100
- Estimated peak GA usage is 49500 doubles
- Estimated peak MA usage is 1307600 doubles
-- Estimated peak DRA usage is 40000 doubles
-+ Estimated peak DRA usage is 2320000 doubles
-
-- 9 smallest eigenvalue differences
-+ 9 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -2646,166 +2645,130 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 9 0 0.44E+00 0.10+100 2.8
-- 2 27 0 0.52E-01 0.53E-01 5.1
-- 3 45 1 0.12E-01 0.86E-03 5.1
-- 4 61 4 0.24E-02 0.19E-04 4.6
-- 5 71 7 0.40E-03 0.55E-06 3.1
-- 6 75 9 0.66E-04 0.13E-07 1.6
-+ 1 9 0 0.44E+00 0.10+100 1.8
-+ 2 27 0 0.52E-01 0.53E-01 3.3
-+ 3 45 1 0.12E-01 0.86E-03 3.4
-+ 4 61 4 0.24E-02 0.19E-04 3.2
-+ 5 71 7 0.40E-03 0.55E-06 2.3
-+ 6 75 9 0.66E-04 0.13E-07 1.3
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926855 a.u.
-
-- -------------------------------------------------------
-- Root 1 singlet b2 0.294220998 a.u. ( 8.0061641 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.26890 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ -0.08066 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.93672 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 1.60959 YYZ 0.00000 YZZ 0.72276
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01418
-+ ----------------------------------------------------------------------------
-+ Root 1 singlet b2 0.294220998 a.u. 8.0062 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.26890 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ 0.08066 ZZ -0.00000
-+ Dipole Oscillator Strength 0.01418
-
-- Occ. 5 b2 --- Virt. 6 a1 1.00002 X
-- -------------------------------------------------------
-- Root 2 singlet a2 0.369097181 a.u. ( 10.0436496 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Occ. 5 b2 --- Virt. 6 a1 -1.00002 X
-+ ----------------------------------------------------------------------------
-+ Root 2 singlet a2 0.369097181 a.u. 10.0436 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
-+ Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 7 b1 -0.99936 X
-- -------------------------------------------------------
-- Root 3 singlet a1 0.387064418 a.u. ( 10.5325632 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.60463
-- Transition Moments XX -0.62350 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000
-- Transition Moments ZZZ 3.60522
-- Dipole Oscillator Strength 0.09433
-+ Occ. 5 b2 --- Virt. 7 b1 0.99936 X
-+ ----------------------------------------------------------------------------
-+ Root 3 singlet a1 0.387064418 a.u. 10.5326 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z -0.60463
-+ Transition Moments XX 0.62350 XY -0.00000 XZ 0.00000
-+ Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
-+ Dipole Oscillator Strength 0.09433
-
-- Occ. 3 b1 --- Virt. 7 b1 -0.11875 X
-- Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
-- -------------------------------------------------------
-- Root 4 singlet b1 0.466992131 a.u. ( 12.7075079 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.47326 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -0.58528
-+ Occ. 3 b1 --- Virt. 7 b1 0.11875 X
-+ Occ. 4 a1 --- Virt. 6 a1 -0.99241 X
-+ ----------------------------------------------------------------------------
-+ Root 4 singlet b1 0.466992131 a.u. 12.7075 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.47326 Y -0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.58528
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 2.47430 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.51687 XYZ 0.00000 XZZ 1.56810
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.06973
-+ Dipole Oscillator Strength 0.06973
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.19330 X
-- Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
-- -------------------------------------------------------
-- Root 5 singlet b1 0.533227389 a.u. ( 14.5098617 eV)
-- -------------------------------------------------------
-- Transition Moments X 1.05196 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -0.96330
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 7.34419 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 1.45603 XYZ 0.00000 XZZ 2.57081
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.39338
-+ Occ. 3 b1 --- Virt. 6 a1 0.19330 X
-+ Occ. 4 a1 --- Virt. 7 b1 -0.98016 X
-+ ----------------------------------------------------------------------------
-+ Root 5 singlet b1 0.533227389 a.u. 14.5099 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -1.05196 Y 0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.96330
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.39338
-
-- Occ. 3 b1 --- Virt. 6 a1 0.98069 X
-- Occ. 4 a1 --- Virt. 7 b1 -0.19253 X
-- -------------------------------------------------------
-- Root 6 singlet a1 0.652737974 a.u. ( 17.7619116 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.68471
-- Transition Moments XX -1.92244 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.09170 YZ 0.00000 ZZ -0.58365
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 2.81222
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.83325 YZZ 0.00000
-- Transition Moments ZZZ 2.91254
-- Dipole Oscillator Strength 0.20401
-+ Occ. 3 b1 --- Virt. 6 a1 -0.98069 X
-+ Occ. 4 a1 --- Virt. 7 b1 -0.19253 X
-+ ----------------------------------------------------------------------------
-+ Root 6 singlet a1 0.652737974 a.u. 17.7619 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z -0.68471
-+ Transition Moments XX 1.92244 XY -0.00000 XZ 0.00000
-+ Transition Moments YY 0.09170 YZ -0.00000 ZZ 0.58365
-+ Dipole Oscillator Strength 0.20401
-
-- Occ. 2 a1 --- Virt. 6 a1 -0.07438 X
-- Occ. 3 b1 --- Virt. 7 b1 0.97814 X
-- Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
-- Occ. 4 a1 --- Virt. 9 a1 -0.08439 X
-- Occ. 4 a1 --- Virt. 11 a1 0.06625 X
-- Occ. 5 b2 --- Virt. 10 b2 0.12788 X
-- -------------------------------------------------------
-- Root 7 singlet a2 0.962204475 a.u. ( 26.1829271 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ Occ. 2 a1 --- Virt. 6 a1 -0.07438 X
-+ Occ. 3 b1 --- Virt. 7 b1 -0.97814 X
-+ Occ. 4 a1 --- Virt. 6 a1 -0.11134 X
-+ Occ. 4 a1 --- Virt. 9 a1 -0.08439 X
-+ Occ. 4 a1 --- Virt. 11 a1 0.06625 X
-+ Occ. 5 b2 --- Virt. 10 b2 -0.12788 X
-+ ----------------------------------------------------------------------------
-+ Root 7 singlet a2 0.962204475 a.u. 26.1829 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY -0.41976 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ -0.19957 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 b2 --- Virt. 8 b1 0.99958 X
-- -------------------------------------------------------
-- Root 8 singlet b2 1.009123498 a.u. ( 27.4596592 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y -0.39330 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ -0.33633 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.47047 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.82858 YYZ 0.00000 YZZ -0.66686
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.10406
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99958 X
-+ ----------------------------------------------------------------------------
-+ Root 8 singlet b2 1.009123498 a.u. 27.4597 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.39330 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
-+ Transition Moments YY 0.00000 YZ -0.33633 ZZ -0.00000
-+ Dipole Oscillator Strength 0.10406
-
-- Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
-- Occ. 5 b2 --- Virt. 11 a1 0.21394 X
-- -------------------------------------------------------
-- Root 9 singlet a1 1.018624614 a.u. ( 27.7181978 eV)
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.22039
-- Transition Moments XX 0.78607 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.18701 YZ 0.00000 ZZ 0.47718
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -0.93141
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.50865 YZZ 0.00000
-- Transition Moments ZZZ -1.56142
-- Dipole Oscillator Strength 0.03298
-+ Occ. 5 b2 --- Virt. 9 a1 -0.97515 X
-+ Occ. 5 b2 --- Virt. 11 a1 0.21394 X
-+ ----------------------------------------------------------------------------
-+ Root 9 singlet a1 1.018624614 a.u. 27.7182 eV
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z 0.22039
-+ Transition Moments XX -0.78607 XY -0.00000 XZ -0.00000
-+ Transition Moments YY 0.18701 YZ 0.00000 ZZ -0.47718
-+ Dipole Oscillator Strength 0.03298
-
-- Occ. 2 a1 --- Virt. 6 a1 -0.94922 X
-- Occ. 4 a1 --- Virt. 9 a1 0.12842 X
-- Occ. 5 b2 --- Virt. 10 b2 -0.27970 X
-+ Occ. 2 a1 --- Virt. 6 a1 -0.94922 X
-+ Occ. 4 a1 --- Virt. 9 a1 0.12842 X
-+ Occ. 5 b2 --- Virt. 10 b2 0.27970 X
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926971
-- Excitation energy = 0.294220998303
-- Excited state energy = -76.125516928667
-+ Ground state energy = -76.419737926855
-+ Excitation energy = 0.294220998343
-+ Excited state energy = -76.125516928512
-
-
-- 9 smallest eigenvalue differences
-+ 9 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 4 6 a1 0.06535 -0.37102 11.87
-- 3 1 5 7 a2 0.15123 -0.29196 12.06
-- 4 1 4 7 b1 0.15123 -0.37102 14.21
-- 5 1 3 6 b1 0.06535 -0.51498 15.79
-- 6 1 3 7 a1 0.15123 -0.51498 18.13
-- 7 1 5 8 a2 0.75685 -0.29196 28.54
-- 8 1 2 6 a1 0.06535 -0.99731 28.92
-- 9 1 5 9 b2 0.80551 -0.29196 29.86
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 1 4 6 a1 -0.371 0.065 11.874
-+ 3 1 5 7 a2 -0.292 0.151 12.060
-+ 4 1 4 7 b1 -0.371 0.151 14.211
-+ 5 1 3 6 b1 -0.515 0.065 15.792
-+ 6 1 3 7 a1 -0.515 0.151 18.129
-+ 7 1 5 8 a2 -0.292 0.757 28.540
-+ 8 1 2 6 a1 -0.997 0.065 28.916
-+ 9 1 5 9 b2 -0.292 0.806 29.864
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -2813,109 +2776,115 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 9 0 0.13E+00 0.10+100 2.8
-- 2 27 0 0.67E-01 0.14E-01 5.0
-- 3 45 0 0.26E-01 0.64E-02 5.1
-- 4 62 4 0.56E-02 0.24E-03 4.8
-- 5 72 7 0.65E-03 0.75E-05 3.1
-- 6 76 8 0.14E-03 0.32E-07 1.6
-- 7 78 9 0.43E-04 0.10E-08 1.1
-+ 1 9 0 0.13E+00 0.10+100 1.8
-+ 2 27 0 0.67E-01 0.14E-01 3.3
-+ 3 45 0 0.26E-01 0.64E-02 3.4
-+ 4 62 4 0.56E-02 0.24E-03 3.3
-+ 5 72 7 0.65E-03 0.75E-05 2.3
-+ 6 76 8 0.14E-03 0.32E-07 1.3
-+ 7 78 9 0.43E-04 0.10E-08 1.0
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-+ Ground state a1 -76.419737926855 a.u.
-
-- -------------------------------------------------------
-- Root 1 triplet b2 0.265905118 a.u. ( 7.2356495 eV)
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
-+ Root 1 triplet b2 0.265905118 a.u. 7.2356 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 6 a1 0.99896 X
-- -------------------------------------------------------
-- Root 2 triplet a1 0.342027714 a.u. ( 9.3070516 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 6 a1 0.99896 X
-+ ----------------------------------------------------------------------------
-+ Root 2 triplet a1 0.342027714 a.u. 9.3071 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 7 b1 -0.07910 X
-- Occ. 4 a1 --- Virt. 6 a1 0.99528 X
-- Occ. 4 a1 --- Virt. 9 a1 -0.05540 X
-- -------------------------------------------------------
-- Root 3 triplet a2 0.348121082 a.u. ( 9.4728606 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 7 b1 -0.07910 X
-+ Occ. 4 a1 --- Virt. 6 a1 -0.99528 X
-+ Occ. 4 a1 --- Virt. 9 a1 0.05540 X
-+ ----------------------------------------------------------------------------
-+ Root 3 triplet a2 0.348121082 a.u. 9.4729 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 7 b1 0.99830 X
-- -------------------------------------------------------
-- Root 4 triplet b1 0.415497569 a.u. ( 11.3062689 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 7 b1 -0.99830 X
-+ ----------------------------------------------------------------------------
-+ Root 4 triplet b1 0.415497569 a.u. 11.3063 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 -0.26602 X
-- Occ. 4 a1 --- Virt. 7 b1 0.96114 X
-- Occ. 4 a1 --- Virt. 8 b1 -0.06943 X
-- -------------------------------------------------------
-- Root 5 triplet b1 0.480288080 a.u. ( 13.0693092 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.26602 X
-+ Occ. 4 a1 --- Virt. 7 b1 -0.96114 X
-+ Occ. 4 a1 --- Virt. 8 b1 -0.06943 X
-+ ----------------------------------------------------------------------------
-+ Root 5 triplet b1 0.480288080 a.u. 13.0693 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 3 b1 --- Virt. 6 a1 0.96099 X
-- Occ. 3 b1 --- Virt. 9 a1 -0.05448 X
-- Occ. 4 a1 --- Virt. 7 b1 0.26744 X
-- -------------------------------------------------------
-- Root 6 triplet a1 0.542223015 a.u. ( 14.7546452 eV)
-- -------------------------------------------------------
-+ Occ. 3 b1 --- Virt. 6 a1 -0.96099 X
-+ Occ. 3 b1 --- Virt. 9 a1 0.05448 X
-+ Occ. 4 a1 --- Virt. 7 b1 0.26744 X
-+ ----------------------------------------------------------------------------
-+ Root 6 triplet a1 0.542223015 a.u. 14.7546 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 0.06283 X
-- Occ. 3 b1 --- Virt. 7 b1 0.99025 X
-- Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
-- Occ. 3 b1 --- Virt. 12 b1 0.05866 X
-- Occ. 4 a1 --- Virt. 6 a1 0.08307 X
-- -------------------------------------------------------
-- Root 7 triplet a1 0.942023328 a.u. ( 25.6337699 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.06283 X
-+ Occ. 3 b1 --- Virt. 7 b1 -0.99025 X
-+ Occ. 3 b1 --- Virt. 8 b1 -0.07817 X
-+ Occ. 3 b1 --- Virt. 12 b1 -0.05866 X
-+ Occ. 4 a1 --- Virt. 6 a1 0.08307 X
-+ ----------------------------------------------------------------------------
-+ Root 7 triplet a1 0.942023328 a.u. 25.6338 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 2 a1 --- Virt. 6 a1 -0.84757 X
-- Occ. 2 a1 --- Virt. 9 a1 0.06565 X
-- Occ. 3 b1 --- Virt. 7 b1 0.08711 X
-- Occ. 3 b1 --- Virt. 8 b1 0.07050 X
-- Occ. 3 b1 --- Virt. 12 b1 -0.05956 X
-- Occ. 4 a1 --- Virt. 9 a1 -0.26129 X
-- Occ. 4 a1 --- Virt. 11 a1 0.09677 X
-- Occ. 5 b2 --- Virt. 10 b2 0.42574 X
-- -------------------------------------------------------
-- Root 8 triplet a2 0.949236738 a.u. ( 25.8300569 eV)
-- -------------------------------------------------------
-+ Occ. 2 a1 --- Virt. 6 a1 0.84757 X
-+ Occ. 2 a1 --- Virt. 9 a1 -0.06565 X
-+ Occ. 3 b1 --- Virt. 7 b1 0.08711 X
-+ Occ. 3 b1 --- Virt. 8 b1 -0.07050 X
-+ Occ. 3 b1 --- Virt. 12 b1 -0.05956 X
-+ Occ. 4 a1 --- Virt. 9 a1 0.26129 X
-+ Occ. 4 a1 --- Virt. 11 a1 -0.09677 X
-+ Occ. 5 b2 --- Virt. 10 b2 0.42574 X
-+ ----------------------------------------------------------------------------
-+ Root 8 triplet a2 0.949236738 a.u. 25.8301 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
-- -------------------------------------------------------
-- Root 9 triplet b2 0.970542369 a.u. ( 26.4098128 eV)
-- -------------------------------------------------------
-+ Occ. 5 b2 --- Virt. 8 b1 -0.99853 X
-+ ----------------------------------------------------------------------------
-+ Root 9 triplet b2 0.970542369 a.u. 26.4098 eV
-+ ----------------------------------------------------------------------------
- Transition Moments Spin forbidden
- Oscillator Strength Spin forbidden
-
-- Occ. 4 a1 --- Virt. 10 b2 -0.12892 X
-- Occ. 5 b2 --- Virt. 9 a1 0.97615 X
-- Occ. 5 b2 --- Virt. 11 a1 -0.16889 X
-+ Occ. 4 a1 --- Virt. 10 b2 0.12892 X
-+ Occ. 5 b2 --- Virt. 9 a1 0.97615 X
-+ Occ. 5 b2 --- Virt. 11 a1 -0.16889 X
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926971
-- Excitation energy = 0.265905117594
-- Excited state energy = -76.153832809377
-+ Ground state energy = -76.419737926855
-+ Excitation energy = 0.265905117629
-+ Excited state energy = -76.153832809226
-
-
-- Task times cpu: 46.4s wall: 46.5s
-+ Task times cpu: 32.2s wall: 32.5s
-+
-+
-+ NWChem Input Module
-+ -------------------
-+
-+
- Summary of allocated global arrays
- -----------------------------------
- No active global arrays
-@@ -2926,11 +2895,12 @@
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
--calls: 1.03e+05 1.03e+05 1.53e+06 4.68e+05 9.08e+05 2194 0 0
--number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
--bytes total: 7.61e+08 2.39e+08 5.29e+08 1.10e+07 0.00e+00 0.00e+00
-+calls: 5331 5331 1.74e+06 1.03e+06 9.07e+05 2194 0 3263
-+number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-+bytes total: 9.17e+08 2.28e+08 5.28e+08 5.00e+03 0.00e+00 2.61e+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: 914400 bytes
-+Max memory consumed for GA by this process: 14594400 bytes
-+
- MA_summarize_allocated_blocks: starting scan ...
- MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
- MA usage statistics:
-@@ -2939,20 +2909,13 @@
- heap stack
- ---- -----
- current number of blocks 0 0
-- maximum number of blocks 24 48
-+ maximum number of blocks 24 51
- current total bytes 0 0
-- maximum total bytes 3322960 22510568
-- maximum total K-bytes 3323 22511
-+ maximum total bytes 3323664 22510872
-+ maximum total K-bytes 3324 22511
- maximum total M-bytes 4 23
-
-
-- NWChem Input Module
-- -------------------
--
--
--
--
--
- CITATION
- --------
- Please cite the following reference when publishing
-@@ -2966,20 +2929,25 @@
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
-- AUTHORS & CONTRIBUTORS
-- ----------------------
-- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
-- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
-- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
-- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
-- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
-- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
-- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
-- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
-- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
-- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
-- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
-+ 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: 145.8s wall: 146.3s
-+ Total times cpu: 98.9s wall: 99.5s
-Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw
-===================================================================
---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27754)
-+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.nw (revision 27755)
-@@ -33,7 +33,7 @@
- cis
- nroots 10
- #print convergence
--maxvecs 20
-+#maxvecs 20
- end
-
- task tddft energy
-@@ -43,7 +43,7 @@
- algorithm 3
- nroots 10
- #print convergence
--maxvecs 20
-+#maxvecs 20
- end
-
- task tddft energy
-@@ -51,7 +51,7 @@
- tddft
- nroots 9
- #print convergence
--maxvecs 36
-+#maxvecs 36
- end
-
- task tddft energy
-@@ -60,7 +60,7 @@
- algorithm 3
- nroots 9
- #print convergence
--maxvecs 36
-+#maxvecs 36
- end
-
- task tddft energy
-Index: QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out
-===================================================================
---- QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27754)
-+++ QA/tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20.out (revision 27755)
-@@ -76,7 +76,7 @@
-
-
-
-- Northwest Computational Chemistry Package (NWChem) 6.0
-+ Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
-
-
-@@ -84,7 +84,7 @@
- Pacific Northwest National Laboratory
- Richland, WA 99352
-
-- Copyright (c) 1994-2010
-+ Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
-
-@@ -109,29 +109,31 @@
- Job information
- ---------------
-
-- hostname = arcen
-- program = ../../../bin/LINUX64/nwchem
-- date = Thu Jan 27 22:06:54 2011
-+ hostname = moser
-+ program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem
-+ date = Tue Oct 20 13:03:23 2015
-
-- compiled = Thu_Jan_27_18:50:29_2011
-- source = /home/d3y133/nwchem-dev/nwchem-r19858M
-- nwchem branch = Development
-- input = tddft_h2o_uhf_mxvc20.nw
-- prefix = tddft_h2o_dat.
-- data base = ./tddft_h2o_dat.db
-- status = startup
-- nproc = 1
-- time left = -1s
-+ compiled = Tue_Oct_20_12:33:43_2015
-+ source = /home/edo/nwchem-6.6
-+ nwchem branch = 6.6
-+ nwchem revision = 27746
-+ ga revision = 10594
-+ input = tddft_h2o_uhf_mxvc20.nw
-+ prefix = tddft_h2o_dat.
-+ data base = ./tddft_h2o_dat.db
-+ status = startup
-+ nproc = 3
-+ time left = -1s
-
-
-
- Memory information
- ------------------
-
-- heap = 16384001 doubles = 125.0 Mbytes
-- stack = 16384001 doubles = 125.0 Mbytes
-- global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
-- total = 65536002 doubles = 500.0 Mbytes
-+ heap = 13107196 doubles = 100.0 Mbytes
-+ stack = 13107201 doubles = 100.0 Mbytes
-+ global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
-+ total = 52428797 doubles = 400.0 Mbytes
- verify = yes
- hardfail = no
-
-@@ -247,9 +249,6 @@
-
-
-
-- library name resolved from: .nwchemrc
-- library file name is: </home/d3y133/nwchem-releases/nwchem-dev/QA/../src/basis/libraries/>
--
- Basis "ao basis" -> "" (cartesian)
- -----
- O (Oxygen)
-@@ -307,6 +306,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -423,58 +440,72 @@
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58808
-+ Max. records in memory = 2 Max. records in file = 5898
- No. of bits per label = 8 No. of bits per value = 64
-
-
-+File balance: exchanges= 0 moved= 0 time= 0.0
-+
-+
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 9 Max. recs in file = 31461
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968603
-- Stack Space remaining (MW): 16.38 16383670
-+ Heap Space remaining (MW): 12.86 12863756
-+ Stack Space remaining (MW): 13.11 13106852
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.3831022177 -8.55D+01 1.50D-02 9.41D-02 0.5
-+ d= 0,ls=0.0,diis 1 -76.3831021016 -8.55D+01 1.50D-02 9.41D-02 0.3
- 1.50D-02 9.41D-02
-- d= 0,ls=0.0,diis 2 -76.3778073818 5.29D-03 7.49D-03 1.18D-01 0.9
-+ d= 0,ls=0.0,diis 2 -76.3778069945 5.30D-03 7.49D-03 1.18D-01 0.4
- 7.49D-03 1.18D-01
-- d= 0,ls=0.0,diis 3 -76.4187589929 -4.10D-02 9.56D-04 2.80D-03 1.2
-+ d= 0,ls=0.0,diis 3 -76.4187589585 -4.10D-02 9.56D-04 2.80D-03 0.5
- 9.56D-04 2.80D-03
-- d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 1.6
-+ d= 0,ls=0.0,diis 4 -76.4197294110 -9.70D-04 8.93D-05 2.19D-05 0.6
- 8.93D-05 2.19D-05
-- d= 0,ls=0.0,diis 5 -76.4197379181 -8.51D-06 4.06D-06 1.92D-08 1.9
-- 4.06D-06 1.92D-08
-- d= 0,ls=0.0,diis 6 -76.4197379267 -8.58D-09 6.85D-07 3.05D-10 2.3
-+ d= 0,ls=0.0,diis 5 -76.4197379183 -8.51D-06 4.06D-06 1.93D-08 0.7
-+ 4.06D-06 1.93D-08
-+ d= 0,ls=0.0,diis 6 -76.4197379269 -8.59D-09 6.85D-07 3.05D-10 0.8
- 6.85D-07 3.05D-10
-
-
-- Total DFT energy = -76.419737926688
-- One electron energy = -123.023412212932
-- Coulomb energy = 46.835755827544
-- Exchange-Corr. energy = -9.351522923852
-+ Total DFT energy = -76.419737926905
-+ One electron energy = -123.023412158315
-+ Coulomb energy = 46.835755765310
-+ Exchange-Corr. energy = -9.351522916451
- Nuclear repulsion energy = 9.119441382552
-
-- Numeric. integr. density = 10.000001105931
-+ Numeric. integr. density = 10.000001106414
-
-- Total iterative time = 2.2s
-+ Total iterative time = 0.7s
-
-
-
-+ 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 Alpha Molecular Orbital Analysis
- ------------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.2D-13, -1.6D-15, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -3.5D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 1 -0.992881 1 O s
-+ 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1
-- MO Center= -3.3D-18, 3.9D-29, -8.7D-02, r^2= 5.0D-01
-+ MO Center= 2.4D-10, 2.0D-11, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422149 1 O s
-@@ -482,43 +513,43 @@
- 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1
-- MO Center= 2.7D-11, -3.2D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= -2.3D-10, -3.4D-21, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513997 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157240 2 H s 22 0.157240 3 H s
-+ 3 0.513997 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157240 2 H s 22 -0.157240 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1
-- MO Center= -1.0D-12, -1.3D-12, 1.9D-01, r^2= 7.0D-01
-+ MO Center= 7.3D-11, 2.1D-11, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.552652 1 O pz 6 -0.416361 1 O s
-- 9 -0.364042 1 O pz 2 -0.174171 1 O s
-+ 5 0.552652 1 O pz 6 0.416361 1 O s
-+ 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2
-- MO Center= -6.3D-13, 1.0D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -2.0D-13, -4.2D-11, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
-- MO Center= 3.2D-12, 3.0D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= 9.0D-10, 5.0D-13, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.261194 1 O s 17 0.969306 2 H s
-- 22 0.969306 3 H s 9 0.469997 1 O pz
-- 5 0.275960 1 O pz
-+ 6 1.261194 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469997 1 O pz
-+ 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
-- MO Center= -4.7D-11, 3.4D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -9.4D-10, 4.3D-13, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 3.7D-10, 1.2D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 8.1D-10, 1.7D-12, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -527,108 +558,108 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
-- MO Center= -3.3D-10, -1.3D-12, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -7.8D-10, 4.2D-12, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647808 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566893 3 H s
-- 16 0.566893 2 H s 9 -0.558050 1 O pz
-+ 5 0.647808 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566893 2 H s
-+ 21 0.566893 3 H s 9 -0.558050 1 O pz
- 10 0.262150 1 O dxx 6 0.238810 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
-- MO Center= -2.9D-13, -3.0D-11, 1.1D-01, r^2= 1.1D+00
-+ MO Center= 3.1D-12, 3.5D-11, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
-- MO Center= -1.2D-11, 3.1D-11, 2.6D-01, r^2= 1.5D+00
-+ MO Center= 6.6D-12, -2.4D-11, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350168 1 O s 2 -0.816729 1 O s
- 9 0.807031 1 O pz 5 -0.529853 1 O pz
-- 21 0.502430 3 H s 16 0.502430 2 H s
-- 22 -0.381526 3 H s 17 -0.381526 2 H s
-+ 16 0.502430 2 H s 21 0.502430 3 H s
-+ 17 -0.381526 2 H s 22 -0.381526 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.5D-11, 5.7D-14, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 1.9D-10, 6.3D-12, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152362 2 H s
-- 21 -0.152362 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s
-+ 21 0.152362 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
-- MO Center= 2.1D-11, 1.7D-12, -3.7D-01, r^2= 1.4D+00
-+ MO Center= -1.6D-10, -1.3D-11, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527322 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
-- MO Center= -5.8D-12, 4.0D-14, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 3.5D-11, -6.8D-12, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 24 0.350698 3 H py
-- 19 -0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -2.4D-14, 1.6D-13, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -3.8D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -0.901910 1 O s 15 0.788597 1 O dzz
-- 9 0.519667 1 O pz 2 0.323895 1 O s
-- 10 -0.255740 1 O dxx 25 -0.248205 3 H pz
-- 20 -0.248205 2 H pz 13 -0.245550 1 O dyy
-- 21 0.237555 3 H s 16 0.237555 2 H s
-+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
-+ 9 -0.519667 1 O pz 2 -0.323895 1 O s
-+ 10 0.255740 1 O dxx 20 0.248205 2 H pz
-+ 25 0.248205 3 H pz 13 0.245550 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- DFT Final Beta Molecular Orbital Analysis
- -----------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.4D-13, -2.1D-15, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -3.8D-13, -1.1D-13, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 1 -0.992881 1 O s
-+ 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973144D-01 Symmetry=a1
-- MO Center= -5.5D-11, -1.6D-12, -8.7D-02, r^2= 5.0D-01
-+ MO Center= 2.4D-10, 1.9D-11, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 2 -0.467607 1 O s 6 -0.422149 1 O s
-- 1 0.210485 1 O s 21 -0.151985 3 H s
-- 16 -0.151985 2 H s
-+ 2 0.467607 1 O s 6 0.422149 1 O s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149842D-01 Symmetry=b1
-- MO Center= 8.3D-11, -2.6D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= -2.3D-10, -3.6D-21, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513997 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157240 2 H s 22 0.157240 3 H s
-+ 3 0.513997 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157240 2 H s 22 -0.157240 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710239D-01 Symmetry=a1
-- MO Center= -1.1D-11, -1.1D-23, 1.9D-01, r^2= 7.0D-01
-+ MO Center= 7.3D-11, 2.2D-11, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552652 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919627D-01 Symmetry=b2
-- MO Center= -9.0D-13, 1.3D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= 2.6D-13, -4.1D-11, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534608D-02 Symmetry=a1
-- MO Center= -3.1D-12, -1.4D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= -8.4D-17, 4.5D-12, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.261194 1 O s 17 -0.969306 2 H s
-@@ -636,82 +667,82 @@
- 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512260D-01 Symmetry=b1
-- MO Center= -3.8D-11, 5.1D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= 4.2D-12, 4.7D-13, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 -1.286510 3 H s 17 1.286510 2 H s
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
- 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 4.2D-10, 1.4D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 5.9D-10, 1.8D-12, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 17 0.795376 2 H s 22 -0.795376 3 H s
-- 16 -0.770846 2 H s 21 0.770846 3 H s
-- 12 0.460025 1 O dxz 3 0.202259 1 O px
-- 7 0.166493 1 O px
-+ 17 -0.795376 2 H s 22 0.795376 3 H s
-+ 16 0.770846 2 H s 21 -0.770846 3 H s
-+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
-+ 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055100D-01 Symmetry=a1
-- MO Center= -3.8D-10, 2.1D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -6.2D-10, 7.9D-12, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647808 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566893 3 H s
-- 16 0.566893 2 H s 9 -0.558050 1 O pz
-+ 5 0.647808 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566893 2 H s
-+ 21 0.566893 3 H s 9 -0.558050 1 O pz
- 10 0.262150 1 O dxx 6 0.238810 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913501D-01 Symmetry=b2
-- MO Center= -1.2D-13, -2.9D-11, 1.1D-01, r^2= 1.1D+00
-+ MO Center= 3.3D-12, 9.5D-12, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935284D-01 Symmetry=a1
-- MO Center= -1.8D-11, 2.8D-11, 2.6D-01, r^2= 1.5D+00
-+ MO Center= 6.1D-12, -7.8D-12, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350168 1 O s 2 -0.816729 1 O s
- 9 0.807031 1 O pz 5 -0.529853 1 O pz
-- 21 0.502430 3 H s 16 0.502430 2 H s
-- 22 -0.381526 3 H s 17 -0.381526 2 H s
-+ 16 0.502430 2 H s 21 0.502430 3 H s
-+ 17 -0.381526 2 H s 22 -0.381526 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.6D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00
-+ MO Center= -3.0D-11, -4.0D-22, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 1.795569 1 O px 22 0.963662 3 H s
-- 17 -0.963662 2 H s 3 -0.864461 1 O px
-- 12 -0.157552 1 O dxz 21 0.152362 3 H s
-- 16 -0.152362 2 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152362 2 H s
-+ 21 0.152362 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
-- MO Center= 2.5D-11, 1.9D-12, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 1.0D-12, -1.2D-11, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -3.527322 1 O s 2 1.425462 1 O s
-- 9 0.990461 1 O pz 17 0.770199 2 H s
-- 22 0.770199 3 H s 10 0.625764 1 O dxx
-- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
-- 21 0.326676 3 H s 16 0.326676 2 H s
-+ 6 3.527322 1 O s 2 -1.425462 1 O s
-+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
-+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
-+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
-- MO Center= -2.2D-12, -8.8D-14, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 1.8D-11, -1.1D-12, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 1.177966 1 O dxy 24 -0.350698 3 H py
-- 19 0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -6.6D-12, -6.8D-17, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -1.2D-11, -5.5D-12, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.901910 1 O s 15 -0.788597 1 O dzz
- 9 -0.519667 1 O pz 2 -0.323895 1 O s
-- 10 0.255740 1 O dxx 25 0.248205 3 H pz
-- 20 0.248205 2 H pz 13 0.245550 1 O dyy
-- 21 -0.237555 3 H s 16 -0.237555 2 H s
-+ 10 0.255740 1 O dxx 20 0.248205 2 H pz
-+ 25 0.248205 3 H pz 13 0.245550 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- alpha - beta orbital overlaps
-@@ -753,21 +784,21 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 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 -0.803751 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194726 -3.656400 -3.656400 4.118075
-- 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 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 -5.306780 -2.653390 -2.653390 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442836 -3.236337 -3.236337 2.029839
-
-
-- Parallel integral file used 1 records with 0 large values
-+ Parallel integral file used 3 records with 0 large values
-
- NWChem TDDFT Module
- -------------------
-@@ -808,7 +839,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 10
-- Max subspacesize : 200
-+ Max subspacesize : 6000
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -818,27 +849,27 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32766750 doubles
-- Available MA space size is 32766274 doubles
-+ Available GA space size is 78641950 doubles
-+ Available MA space size is 26212596 doubles
- Length of a trial vector is 100 100
- Algorithm : Incore multiple tensor contraction
-- Estimated peak GA usage is 325750 doubles
-+ Estimated peak GA usage is 3805750 doubles
- Estimated peak MA usage is 51000 doubles
-
-- 10 smallest eigenvalue differences
-+ 10 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 2 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 5 6 b2 0.06535 -0.29196 9.72
-- 3 2 4 6 a1 0.06535 -0.37102 11.87
-- 4 1 4 6 a1 0.06535 -0.37102 11.87
-- 5 1 5 7 a2 0.15123 -0.29196 12.06
-- 6 2 5 7 a2 0.15123 -0.29196 12.06
-- 7 1 4 7 b1 0.15123 -0.37102 14.21
-- 8 2 4 7 b1 0.15123 -0.37102 14.21
-- 9 2 3 6 b1 0.06535 -0.51498 15.79
-- 10 1 3 6 b1 0.06535 -0.51498 15.79
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 2 5 6 b2 -0.292 0.065 9.723
-+ 3 1 4 6 a1 -0.371 0.065 11.874
-+ 4 2 4 6 a1 -0.371 0.065 11.874
-+ 5 1 5 7 a2 -0.292 0.151 12.060
-+ 6 2 5 7 a2 -0.292 0.151 12.060
-+ 7 2 4 7 b1 -0.371 0.151 14.211
-+ 8 1 4 7 b1 -0.371 0.151 14.211
-+ 9 1 3 6 b1 -0.515 0.065 15.792
-+ 10 2 3 6 b1 -0.515 0.065 15.792
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -846,186 +877,146 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 10 0 0.15E+00 0.10+100 4.5
-- 2 20 0 0.21E-01 0.18E-01 5.6
-- 3 30 2 0.23E-02 0.43E-03 5.6
-- 4 38 9 0.21E-03 0.24E-05 4.6
-- 5 39 10 0.84E-04 0.31E-07 1.1
-+ 1 10 0 0.15E+00 0.10+100 2.6
-+ 2 20 0 0.21E-01 0.18E-01 3.0
-+ 3 30 2 0.23E-02 0.43E-03 3.2
-+ 4 38 9 0.21E-03 0.24E-05 2.6
-+ 5 39 10 0.84E-04 0.31E-07 0.5
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-- <S2> = 0.0000
-+ Ground state a1 -76.419737926905 a.u.
-+ <S2> = -0.0000
-
-- -------------------------------------------------------
-- Root 1 b2 0.267147394 a.u. ( 7.2694536 eV)
-+ ----------------------------------------------------------------------------
-+ Root 1 b2 0.267147394 a.u. 7.2695 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601
-- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
-- -------------------------------------------------------
-- Root 2 b2 0.295377101 a.u. ( 8.0376233 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
-+ ----------------------------------------------------------------------------
-+ Root 2 b2 0.295377101 a.u. 8.0376 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.26343 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ -0.07628 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.95105 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 1.63779 YYZ 0.00000 YZZ 0.73752
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01366
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.26343 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ 0.07628 ZZ -0.00000
-+ Dipole Oscillator Strength 0.01366
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
-- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676
-- -------------------------------------------------------
-- Root 3 a1 0.344563431 a.u. ( 9.3760520 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676
-+ ----------------------------------------------------------------------------
-+ Root 3 a1 0.344563430 a.u. 9.3761 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387
-- -------------------------------------------------------
-- Root 4 a2 0.349308066 a.u. ( 9.5051602 eV)
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387
-+ ----------------------------------------------------------------------------
-+ Root 4 a2 0.349308066 a.u. 9.5052 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
-- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567
-- -------------------------------------------------------
-- Root 5 a2 0.369342125 a.u. ( 10.0503149 eV)
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567
-+ ----------------------------------------------------------------------------
-+ Root 5 a2 0.369342125 a.u. 10.0503 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660
-- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
-- -------------------------------------------------------
-- Root 6 a1 0.390030669 a.u. ( 10.6132790 eV)
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
-+ ----------------------------------------------------------------------------
-+ Root 6 a1 0.390030668 a.u. 10.6133 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.63051
-- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.93745 YZZ 0.00000
-- Transition Moments ZZZ -3.69655
-- Dipole Oscillator Strength 0.10337
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z 0.63051
-+ Transition Moments XX -0.66916 XY 0.00000 XZ 0.00000
-+ Transition Moments YY -0.11255 YZ -0.00000 ZZ -0.47961
-+ Dipole Oscillator Strength 0.10337
-
-- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801
-- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801
-- -------------------------------------------------------
-- Root 7 b1 0.418901621 a.u. ( 11.3988979 eV)
-+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.10161
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.69801
-+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.10161
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.69801
-+ ----------------------------------------------------------------------------
-+ Root 7 b1 0.418901621 a.u. 11.3989 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359
-- Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359
-- -------------------------------------------------------
-- Root 8 b1 0.469576737 a.u. ( 12.7778386 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359
-+ ----------------------------------------------------------------------------
-+ Root 8 b1 0.469576737 a.u. 12.7778 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X -0.49420 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.57166
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -2.43730 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -0.51103 XYZ 0.00000 XZZ -1.56449
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.07646
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.49420 Y 0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.57166
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.07646
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897
-- -------------------------------------------------------
-- Root 9 b1 0.482245463 a.u. ( 13.1225723 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897
-+ ----------------------------------------------------------------------------
-+ Root 9 b1 0.482245463 a.u. 13.1226 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215
-- -------------------------------------------------------
-- Root 10 b1 0.535612370 a.u. ( 14.5747604 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215
-+ ----------------------------------------------------------------------------
-+ Root 10 b1 0.535612370 a.u. 14.5748 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 1.12071 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 7.65907 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70320
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.44848
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.44848
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961
-- Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926688
-- Excitation energy = 0.267147394126
-- Excited state energy = -76.152590532562
-+ Ground state energy = -76.419737926905
-+ Excitation energy = 0.267147393682
-+ Excited state energy = -76.152590533223
-
-
-- Task times cpu: 23.8s wall: 23.9s
-+ Task times cpu: 12.8s wall: 12.9s
-
-
- NWChem Input Module
-@@ -1040,6 +1031,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -1138,102 +1147,116 @@
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 a2 15 a1
-
-- Time after variat. SCF: 23.8
-- Time prior to 1st pass: 23.8
-+ Time after variat. SCF: 12.9
-+ Time prior to 1st pass: 12.9
-
- #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58806
-+ Max. records in memory = 2 Max. records in file = 5897
- No. of bits per label = 8 No. of bits per value = 64
-
-
-+File balance: exchanges= 0 moved= 0 time= 0.0
-+
-+
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 9 Max. recs in file = 31451
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968603
-- Stack Space remaining (MW): 16.38 16383670
-+ Heap Space remaining (MW): 12.86 12863756
-+ Stack Space remaining (MW): 13.11 13106852
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.32D-08 1.92D-12 24.3
-+ d= 0,ls=0.0,diis 1 -76.4197379270 -8.55D+01 5.32D-08 1.92D-12 13.0
- 5.32D-08 1.92D-12
-- d= 0,ls=0.0,diis 2 -76.4197379268 3.13D-13 3.36D-08 2.85D-12 24.7
-- 3.36D-08 2.85D-12
-+ d= 0,ls=0.0,diis 2 -76.4197379270 2.56D-13 3.37D-08 2.85D-12 13.1
-+ 3.37D-08 2.85D-12
-
-
-- Total DFT energy = -76.419737926843
-- One electron energy = -123.023468242271
-- Coulomb energy = 46.835818734066
-- Exchange-Corr. energy = -9.351529801189
-+ Total DFT energy = -76.419737927049
-+ One electron energy = -123.023468234481
-+ Coulomb energy = 46.835818725282
-+ Exchange-Corr. energy = -9.351529800402
- Nuclear repulsion energy = 9.119441382552
-
-- Numeric. integr. density = 10.000001105935
-+ Numeric. integr. density = 10.000001106399
-
-- Total iterative time = 0.8s
-+ 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 Alpha Molecular Orbital Analysis
- ------------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.2D-13, 9.5D-17, 1.2D-01, r^2= 1.5D-02
-+ MO Center= 0.0D+00, -1.4D-31, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1
-- MO Center= -5.2D-11, -7.6D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= 2.2D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 2 -0.467607 1 O s 6 -0.422148 1 O s
-- 1 0.210485 1 O s 21 -0.151985 3 H s
-- 16 -0.151985 2 H s
-+ 2 0.467607 1 O s 6 0.422148 1 O s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 7.8D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157240 2 H s 22 0.157240 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157240 2 H s 22 -0.157240 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= -1.9D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= 1.3D-10, 2.3D-11, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552652 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -3.0D-13, 1.1D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -2.5D-12, -4.4D-11, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1
-- MO Center= -9.1D-12, 1.3D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= 6.7D-10, 4.0D-13, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 1.261195 1 O s 22 -0.969306 3 H s
-- 17 -0.969306 2 H s 9 -0.469996 1 O pz
-+ 6 1.261195 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
- 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -3.5D-11, 7.2D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -6.6D-10, -8.8D-22, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 3.7D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 2.8D-11, -3.8D-22, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -1242,79 +1265,79 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.3D-10, -3.7D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= 4.8D-12, -9.4D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647807 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566894 3 H s
-- 16 0.566894 2 H s 9 -0.558049 1 O pz
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
- 10 0.262150 1 O dxx 6 0.238812 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2
-- MO Center= -4.3D-26, 7.3D-13, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -2.2D-25, 1.9D-12, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -1.4D-11, 3.4D-14, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -5.4D-11, 5.7D-13, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350166 1 O s 2 -0.816728 1 O s
- 9 0.807033 1 O pz 5 -0.529854 1 O pz
-- 21 0.502429 3 H s 16 0.502429 2 H s
-- 22 -0.381525 3 H s 17 -0.381525 2 H s
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.3D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
-- MO Center= 1.5D-11, 3.9D-14, -3.7D-01, r^2= 1.4D+00
-+ MO Center= -1.2D-10, -2.3D-12, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
-- MO Center= -5.6D-12, -1.6D-13, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 2.2D-12, -8.2D-12, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 1.177966 1 O dxy 24 -0.350698 3 H py
-- 19 0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -7.2D-12, -1.2D-13, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -4.2D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -0.901910 1 O s 15 0.788597 1 O dzz
-- 9 0.519667 1 O pz 2 0.323896 1 O s
-- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
-- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
-- 21 0.237555 3 H s 16 0.237555 2 H s
-+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
-+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- DFT Final Beta Molecular Orbital Analysis
- -----------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.2D-13, 1.7D-16, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -3.0D-13, -1.0D-13, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 1 -0.992881 1 O s
-+ 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973141D-01 Symmetry=a1
-- MO Center= 7.8D-18, 1.4D-29, -8.7D-02, r^2= 5.0D-01
-+ MO Center= 2.3D-10, 2.1D-11, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422148 1 O s
-@@ -1322,111 +1345,111 @@
- 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 2.9D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= -3.7D-10, 2.1D-12, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157240 2 H s 22 0.157240 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157240 2 H s 22 -0.157240 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= -3.9D-13, -1.0D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= 6.6D-11, -1.4D-21, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552652 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -1.8D-13, 4.9D-13, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -2.2D-12, -2.1D-11, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 4 -0.643967 1 O py 8 -0.494567 1 O py
-+ 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534604D-02 Symmetry=a1
-- MO Center= -1.8D-11, -1.5D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= 6.8D-10, 2.7D-13, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 1.261195 1 O s 22 -0.969306 3 H s
-- 17 -0.969306 2 H s 9 -0.469996 1 O pz
-+ 6 1.261195 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
- 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -4.5D-12, 7.5D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -6.4D-10, -8.9D-22, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 3.5D-10, 1.8D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 2.7D-10, 1.9D-12, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 17 0.795376 2 H s 22 -0.795376 3 H s
-- 16 -0.770846 2 H s 21 0.770846 3 H s
-- 12 0.460025 1 O dxz 3 0.202259 1 O px
-- 7 0.166493 1 O px
-+ 17 -0.795376 2 H s 22 0.795376 3 H s
-+ 16 0.770846 2 H s 21 -0.770846 3 H s
-+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
-+ 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.4D-10, -1.4D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -2.5D-10, -9.2D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647807 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566894 3 H s
-- 16 0.566894 2 H s 9 -0.558049 1 O pz
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
- 10 0.262150 1 O dxx 6 0.238812 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913503D-01 Symmetry=b2
-- MO Center= -5.8D-13, 1.4D-11, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -2.1D-24, 1.7D-12, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -1.2D-11, -1.3D-11, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -2.5D-11, 5.9D-13, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350166 1 O s 2 -0.816728 1 O s
- 9 0.807033 1 O pz 5 -0.529854 1 O pz
-- 21 0.502429 3 H s 16 0.502429 2 H s
-- 22 -0.381525 3 H s 17 -0.381525 2 H s
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.5D-11, 1.3D-13, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 2.3D-10, 6.6D-12, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175374D+00 Symmetry=a1
-- MO Center= 1.5D-11, 1.4D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= -1.2D-10, -3.6D-12, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529509D+00 Symmetry=a2
-- MO Center= -5.0D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01
-+ MO Center= -5.3D-12, -9.4D-12, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 24 0.350698 3 H py
-- 19 -0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -7.0D-12, -9.7D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -4.8D-11, -3.7D-12, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -0.901910 1 O s 15 0.788597 1 O dzz
-- 9 0.519667 1 O pz 2 0.323896 1 O s
-- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
-- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
-- 21 0.237555 3 H s 16 0.237555 2 H s
-+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
-+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- alpha - beta orbital overlaps
-@@ -1468,21 +1491,21 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 1 0 -0.000000 -0.000000 -0.000000 0.000000
- 1 0 0 1 -0.803750 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194728 -3.656402 -3.656402 4.118075
-- 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 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 -5.306781 -2.653391 -2.653391 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
-
-
-- Parallel integral file used 1 records with 0 large values
-+ Parallel integral file used 3 records with 0 large values
-
- NWChem TDDFT Module
- -------------------
-@@ -1523,7 +1546,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 10
-- Max subspacesize : 200
-+ Max subspacesize : 6000
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -1533,27 +1556,27 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32766750 doubles
-- Available MA space size is 32766274 doubles
-+ Available GA space size is 78641950 doubles
-+ Available MA space size is 26212596 doubles
- Length of a trial vector is 100 100
- Estimated peak GA usage is 206150 doubles
- Estimated peak MA usage is 1301000 doubles
-- Estimated peak DRA usage is 120000 doubles
-+ Estimated peak DRA usage is 3600000 doubles
-
-- 10 smallest eigenvalue differences
-+ 10 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 2 5 6 b2 0.06535 -0.29196 9.72
-- 3 1 4 6 a1 0.06535 -0.37102 11.87
-- 4 2 4 6 a1 0.06535 -0.37102 11.87
-- 5 1 5 7 a2 0.15123 -0.29196 12.06
-- 6 2 5 7 a2 0.15123 -0.29196 12.06
-- 7 1 4 7 b1 0.15123 -0.37102 14.21
-- 8 2 4 7 b1 0.15123 -0.37102 14.21
-- 9 1 3 6 b1 0.06535 -0.51498 15.79
-- 10 2 3 6 b1 0.06535 -0.51498 15.79
-+ 1 2 5 6 b2 -0.292 0.065 9.723
-+ 2 1 5 6 b2 -0.292 0.065 9.723
-+ 3 2 4 6 a1 -0.371 0.065 11.874
-+ 4 1 4 6 a1 -0.371 0.065 11.874
-+ 5 2 5 7 a2 -0.292 0.151 12.060
-+ 6 1 5 7 a2 -0.292 0.151 12.060
-+ 7 1 4 7 b1 -0.371 0.151 14.211
-+ 8 2 4 7 b1 -0.371 0.151 14.211
-+ 9 1 3 6 b1 -0.515 0.065 15.792
-+ 10 2 3 6 b1 -0.515 0.065 15.792
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -1561,186 +1584,146 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 10 0 0.15E+00 0.10+100 4.2
-- 2 20 0 0.21E-01 0.18E-01 5.2
-- 3 30 2 0.23E-02 0.43E-03 5.2
-- 4 38 9 0.21E-03 0.24E-05 4.3
-- 5 39 10 0.84E-04 0.31E-07 1.1
-+ 1 10 0 0.15E+00 0.10+100 3.0
-+ 2 20 0 0.21E-01 0.18E-01 4.1
-+ 3 30 2 0.23E-02 0.43E-03 3.9
-+ 4 38 9 0.21E-03 0.24E-05 3.4
-+ 5 39 10 0.84E-04 0.31E-07 0.7
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-- <S2> = 0.0000
-+ Ground state a1 -76.419737927049 a.u.
-+ <S2> = -0.0000
-
-- -------------------------------------------------------
-- Root 1 b2 0.267147051 a.u. ( 7.2694442 eV)
-+ ----------------------------------------------------------------------------
-+ Root 1 b2 0.267147051 a.u. 7.2694 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70601
-- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
-- -------------------------------------------------------
-- Root 2 b2 0.295376757 a.u. ( 8.0376139 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70601
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70601
-+ ----------------------------------------------------------------------------
-+ Root 2 b2 0.295376757 a.u. 8.0376 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.00000 Y -0.26343 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000
- Transition Moments YY 0.00000 YZ 0.07628 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.95105 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.63779 YYZ 0.00000 YZZ -0.73752
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01366
-+ Dipole Oscillator Strength 0.01366
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
-- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70676
-- -------------------------------------------------------
-- Root 3 a1 0.344563215 a.u. ( 9.3760461 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70676
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70676
-+ ----------------------------------------------------------------------------
-+ Root 3 a1 0.344563215 a.u. 9.3760 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70387
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70387
-- -------------------------------------------------------
-- Root 4 a2 0.349307774 a.u. ( 9.5051522 eV)
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70387
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70387
-+ ----------------------------------------------------------------------------
-+ Root 4 a2 0.349307774 a.u. 9.5052 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
-- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70567
-- -------------------------------------------------------
-- Root 5 a2 0.369341849 a.u. ( 10.0503073 eV)
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70567
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70567
-+ ----------------------------------------------------------------------------
-+ Root 5 a2 0.369341849 a.u. 10.0503 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY -0.24182 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.34809 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.24182 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70660
-- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
-- -------------------------------------------------------
-- Root 6 a1 0.390030374 a.u. ( 10.6132710 eV)
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70660
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70660
-+ ----------------------------------------------------------------------------
-+ Root 6 a1 0.390030375 a.u. 10.6133 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.63051
-- Transition Moments XX 0.66916 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.11255 YZ 0.00000 ZZ 0.47961
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.78262
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.93744 YZZ 0.00000
-- Transition Moments ZZZ -3.69654
-- Dipole Oscillator Strength 0.10337
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z -0.63051
-+ Transition Moments XX 0.66916 XY -0.00000 XZ -0.00000
-+ Transition Moments YY 0.11255 YZ -0.00000 ZZ 0.47961
-+ Dipole Oscillator Strength 0.10337
-
-- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801
-- Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801
-- -------------------------------------------------------
-- Root 7 b1 0.418901449 a.u. ( 11.3988933 eV)
-+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.10161
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.69801
-+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.10161
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.69801
-+ ----------------------------------------------------------------------------
-+ Root 7 b1 0.418901449 a.u. 11.3989 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.17039
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68359
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.17039
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68359
-- -------------------------------------------------------
-- Root 8 b1 0.469576539 a.u. ( 12.7778332 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.17039
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68359
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.17039
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68359
-+ ----------------------------------------------------------------------------
-+ Root 8 b1 0.469576539 a.u. 12.7778 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.49420 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -0.57166
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 2.43729 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.51103 XYZ 0.00000 XZZ 1.56448
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.07646
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -0.57166
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.07646
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.15206
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.68897
-- Occ. 3 beta b1 --- Virt. 6 beta a1 0.15206
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.68897
-- -------------------------------------------------------
-- Root 9 b1 0.482245156 a.u. ( 13.1225640 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.15206
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.68897
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.15206
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.68897
-+ ----------------------------------------------------------------------------
-+ Root 9 b1 0.482245156 a.u. 13.1226 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68374
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.17215
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68374
-- Occ. 4 beta a1 --- Virt. 7 beta b1 0.17215
-- -------------------------------------------------------
-- Root 10 b1 0.535612104 a.u. ( 14.5747531 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68374
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.17215
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68374
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.17215
-+ ----------------------------------------------------------------------------
-+ Root 10 b1 0.535612104 a.u. 14.5748 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 1.12071 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ -1.01277
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 7.65908 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 1.51267 XYZ 0.00000 XZZ 2.70321
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.44848
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 1.12071 Y -0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ -1.01277
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.44848
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.68961
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.15030
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.68961
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.15030
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.68961
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.15030
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.68961
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.15030
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926843
-- Excitation energy = 0.267147050906
-- Excited state energy = -76.152590875936
-+ Ground state energy = -76.419737927049
-+ Excitation energy = 0.267147050945
-+ Excited state energy = -76.152590876104
-
-
-- Task times cpu: 21.0s wall: 21.1s
-+ Task times cpu: 15.4s wall: 15.5s
-
-
- NWChem Input Module
-@@ -1755,6 +1738,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -1853,102 +1854,116 @@
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 a2 15 a1
-
-- Time after variat. SCF: 44.8
-- Time prior to 1st pass: 44.8
-+ Time after variat. SCF: 28.3
-+ Time prior to 1st pass: 28.3
-
- #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58806
-+ Max. records in memory = 2 Max. records in file = 5897
- No. of bits per label = 8 No. of bits per value = 64
-
-
-+File balance: exchanges= 0 moved= 0 time= 0.0
-+
-+
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 9 Max. recs in file = 31451
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968603
-- Stack Space remaining (MW): 16.38 16383670
-+ Heap Space remaining (MW): 12.86 12863756
-+ Stack Space remaining (MW): 13.11 13106852
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 5.80D-09 2.32D-14 45.2
-- 5.80D-09 2.32D-14
-- d= 0,ls=0.0,diis 2 -76.4197379268 -9.95D-14 3.78D-09 3.94D-14 45.5
-- 3.78D-09 3.94D-14
-+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 5.80D-09 2.31D-14 28.5
-+ 5.80D-09 2.31D-14
-+ d= 0,ls=0.0,diis 2 -76.4197379267 -9.95D-14 3.77D-09 3.93D-14 28.6
-+ 3.77D-09 3.93D-14
-
-
-- Total DFT energy = -76.419737926843
-- One electron energy = -123.023474438658
-- Coulomb energy = 46.835825769424
-- Exchange-Corr. energy = -9.351530640160
-+ Total DFT energy = -76.419737926671
-+ One electron energy = -123.023474439557
-+ Coulomb energy = 46.835825770572
-+ Exchange-Corr. energy = -9.351530640237
- Nuclear repulsion energy = 9.119441382552
-
-- Numeric. integr. density = 10.000001105935
-+ Numeric. integr. density = 10.000001105854
-
-- Total iterative time = 0.8s
-+ 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 Alpha Molecular Orbital Analysis
- ------------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.3D-13, 1.2D-16, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -1.0D-13, -3.2D-15, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
-- MO Center= -5.6D-11, -8.6D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -1.2D-11, -3.9D-13, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 2 -0.467607 1 O s 6 -0.422148 1 O s
-- 1 0.210485 1 O s 21 -0.151985 3 H s
-- 16 -0.151985 2 H s
-+ 2 0.467607 1 O s 6 0.422148 1 O s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 1.2D-11, -3.2D-24, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157241 2 H s 22 0.157241 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157241 2 H s 22 -0.157241 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= 8.1D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= 5.2D-12, -1.5D-12, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552652 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -7.4D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= 8.7D-19, 1.8D-12, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
-- MO Center= -1.5D-11, 4.4D-14, -6.2D-01, r^2= 2.4D+00
-+ MO Center= 1.6D-16, 2.6D-29, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.261195 1 O s 22 0.969306 3 H s
-- 17 0.969306 2 H s 9 0.469996 1 O pz
-- 5 0.275960 1 O pz
-+ 6 1.261195 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
-+ 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -1.2D-11, 7.0D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= -1.8D-12, 8.6D-27, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 3.5D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 4.0D-10, -1.3D-13, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -1957,87 +1972,87 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.1D-10, -3.5D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -3.7D-10, -9.7D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.647807 1 O pz 22 0.601436 3 H s
-- 17 0.601436 2 H s 21 -0.566894 3 H s
-- 16 -0.566894 2 H s 9 0.558049 1 O pz
-- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
-- 23 0.164396 3 H px 18 -0.164396 2 H px
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
-+ 10 0.262150 1 O dxx 6 0.238812 1 O s
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
-- MO Center= -7.3D-13, 9.1D-12, 1.1D-01, r^2= 1.1D+00
-+ MO Center= 1.4D-12, -5.9D-11, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -1.8D-11, -8.9D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -9.1D-11, 5.9D-11, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350166 1 O s 2 -0.816728 1 O s
- 9 0.807033 1 O pz 5 -0.529854 1 O pz
-- 21 0.502429 3 H s 16 0.502429 2 H s
-- 22 -0.381525 3 H s 17 -0.381525 2 H s
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= 6.0D-13, 6.3D-24, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 5.8D-11, -8.7D-14, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
-- MO Center= 9.4D-12, 4.4D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 3.1D-12, 8.7D-13, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
-- MO Center= -9.4D-12, -1.7D-13, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 2.4D-11, 1.3D-13, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 24 0.350698 3 H py
-- 19 -0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -9.8D-12, -7.8D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -3.4D-12, 2.6D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -0.901910 1 O s 15 0.788597 1 O dzz
-- 9 0.519667 1 O pz 2 0.323896 1 O s
-- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
-- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
-- 21 0.237555 3 H s 16 0.237555 2 H s
-+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
-+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- DFT Final Beta Molecular Orbital Analysis
- -----------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.2D-13, 1.3D-16, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -8.4D-14, -9.5D-16, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
-- MO Center= -5.6D-11, -8.7D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -1.6D-11, -4.8D-13, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422148 1 O s
-- 1 -0.210485 1 O s 21 0.151985 3 H s
-- 16 0.151985 2 H s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 5.3D-11, 1.2D-22, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 2.9D-11, -5.7D-14, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 3 0.513996 1 O px 7 0.247229 1 O px
-@@ -2045,20 +2060,20 @@
- 17 0.157241 2 H s 22 -0.157241 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= 5.9D-18, -2.0D-29, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -1.3D-11, -1.0D-12, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.552652 1 O pz 6 -0.416361 1 O s
-- 9 -0.364042 1 O pz 2 -0.174171 1 O s
-+ 5 0.552652 1 O pz 6 0.416361 1 O s
-+ 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -6.5D-13, 7.8D-13, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -8.0D-13, 8.2D-13, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
-- MO Center= -5.7D-17, -1.7D-13, -6.2D-01, r^2= 2.4D+00
-+ MO Center= -1.8D-12, 4.1D-13, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.261195 1 O s 17 -0.969306 2 H s
-@@ -2066,82 +2081,82 @@
- 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -5.7D-13, 6.8D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= 5.5D-12, -5.9D-14, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 -1.286510 3 H s 17 1.286510 2 H s
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
- 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 3.0D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= -1.1D-12, -1.5D-24, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 17 0.795376 2 H s 22 -0.795376 3 H s
-- 16 -0.770846 2 H s 21 0.770846 3 H s
-- 12 0.460025 1 O dxz 3 0.202259 1 O px
-- 7 0.166493 1 O px
-+ 17 -0.795376 2 H s 22 0.795376 3 H s
-+ 16 0.770846 2 H s 21 -0.770846 3 H s
-+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
-+ 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -2.8D-10, -2.9D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= 1.8D-11, -2.4D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 0.647807 1 O pz 22 -0.601436 3 H s
-- 17 -0.601436 2 H s 21 0.566894 3 H s
-- 16 0.566894 2 H s 9 -0.558049 1 O pz
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
- 10 0.262150 1 O dxx 6 0.238812 1 O s
-- 23 -0.164396 3 H px 18 0.164396 2 H px
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
-- MO Center= -8.6D-13, 1.0D-11, 1.1D-01, r^2= 1.1D+00
-+ MO Center= 1.3D-12, -4.5D-11, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 8 1.037304 1 O py 4 -0.959670 1 O py
-+ 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -1.5D-11, -9.7D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -8.3D-11, 4.4D-11, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.350166 1 O s 2 -0.816728 1 O s
- 9 0.807033 1 O pz 5 -0.529854 1 O pz
-- 21 0.502429 3 H s 16 0.502429 2 H s
-- 22 -0.381525 3 H s 17 -0.381525 2 H s
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
- 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -7.3D-13, 5.0D-24, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 6.7D-11, 5.0D-22, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
-- MO Center= 9.4D-12, 4.2D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= 3.8D-13, 1.0D-12, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
-- MO Center= -1.1D-11, -1.7D-13, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 2.5D-11, 9.8D-14, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 24 0.350698 3 H py
-- 19 -0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -1.0D-11, -7.7D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= 3.4D-12, 5.9D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.901910 1 O s 15 -0.788597 1 O dzz
- 9 -0.519667 1 O pz 2 -0.323896 1 O s
-- 10 0.255739 1 O dxx 25 0.248206 3 H pz
-- 20 0.248206 2 H pz 13 0.245549 1 O dyy
-- 21 -0.237555 3 H s 16 -0.237555 2 H s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- alpha - beta orbital overlaps
-@@ -2165,7 +2180,7 @@
- --------------------------
- Expectation value of S2:
- --------------------------
-- <S2> = 0.0000 (Exact = 0.0000)
-+ <S2> = -0.0000 (Exact = 0.0000)
-
-
- center of mass
-@@ -2183,21 +2198,21 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 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 -0.803750 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
- 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 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 2 0 -5.306781 -2.653391 -2.653391 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
- 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
-
-
-- Parallel integral file used 1 records with 0 large values
-+ Parallel integral file used 3 records with 0 large values
-
- NWChem TDDFT Module
- -------------------
-@@ -2238,7 +2253,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 9
-- Max subspacesize : 200
-+ Max subspacesize : 5800
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -2248,26 +2263,26 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32766750 doubles
-- Available MA space size is 32766274 doubles
-+ Available GA space size is 78641950 doubles
-+ Available MA space size is 26212596 doubles
- Length of a trial vector is 100 100
- Algorithm : Incore multiple tensor contraction
-- Estimated peak GA usage is 348600 doubles
-+ Estimated peak GA usage is 4828600 doubles
- Estimated peak MA usage is 57600 doubles
-
-- 9 smallest eigenvalue differences
-+ 9 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 1 5 6 b2 0.06535 -0.29196 9.72
-- 2 2 5 6 b2 0.06535 -0.29196 9.72
-- 3 2 4 6 a1 0.06535 -0.37102 11.87
-- 4 1 4 6 a1 0.06535 -0.37102 11.87
-- 5 1 5 7 a2 0.15123 -0.29196 12.06
-- 6 2 5 7 a2 0.15123 -0.29196 12.06
-- 7 2 4 7 b1 0.15123 -0.37102 14.21
-- 8 1 4 7 b1 0.15123 -0.37102 14.21
-- 9 2 3 6 b1 0.06535 -0.51498 15.79
-+ 1 2 5 6 b2 -0.292 0.065 9.723
-+ 2 1 5 6 b2 -0.292 0.065 9.723
-+ 3 2 4 6 a1 -0.371 0.065 11.874
-+ 4 1 4 6 a1 -0.371 0.065 11.874
-+ 5 2 5 7 a2 -0.292 0.151 12.060
-+ 6 1 5 7 a2 -0.292 0.151 12.060
-+ 7 2 4 7 b1 -0.371 0.151 14.211
-+ 8 1 4 7 b1 -0.371 0.151 14.211
-+ 9 2 3 6 b1 -0.515 0.065 15.792
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -2275,172 +2290,136 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 9 0 0.29E+00 0.10+100 3.9
-- 2 27 0 0.74E-01 0.30E-01 8.9
-- 3 45 0 0.11E-01 0.29E-02 8.9
-- 4 63 2 0.17E-02 0.44E-04 9.0
-- 5 77 6 0.22E-03 0.75E-06 7.1
-- 6 82 9 0.79E-04 0.53E-08 3.0
-+ 1 9 0 0.29E+00 0.10+100 3.2
-+ 2 27 0 0.74E-01 0.30E-01 7.2
-+ 3 45 0 0.11E-01 0.29E-02 7.5
-+ 4 63 2 0.17E-02 0.44E-04 7.6
-+ 5 77 6 0.22E-03 0.75E-06 5.1
-+ 6 82 9 0.79E-04 0.53E-08 1.7
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-- <S2> = 0.0000
-+ Ground state a1 -76.419737926671 a.u.
-+ <S2> = -0.0000
-
-- -------------------------------------------------------
-- Root 1 b2 0.265905123 a.u. ( 7.2356496 eV)
-+ ----------------------------------------------------------------------------
-+ Root 1 b2 0.265905123 a.u. 7.2356 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X
-- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X
-- -------------------------------------------------------
-- Root 2 b2 0.294221003 a.u. ( 8.0061643 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y -0.26890 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01418
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70637 X
-+ ----------------------------------------------------------------------------
-+ Root 2 b2 0.294221003 a.u. 8.0062 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000
-+ Dipole Oscillator Strength 0.01418
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X
-- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
-- -------------------------------------------------------
-- Root 3 a1 0.342027718 a.u. ( 9.3070517 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
-+ ----------------------------------------------------------------------------
-+ Root 3 a1 0.342027718 a.u. 9.3071 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X
-- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70377 X
-- -------------------------------------------------------
-- Root 4 a2 0.348121084 a.u. ( 9.4728607 eV)
-+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X
-+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X
-+ ----------------------------------------------------------------------------
-+ Root 4 a2 0.348121084 a.u. 9.4729 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X
-- Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X
-- -------------------------------------------------------
-- Root 5 a2 0.369097183 a.u. ( 10.0436497 eV)
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70590 X
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X
-+ ----------------------------------------------------------------------------
-+ Root 5 a2 0.369097183 a.u. 10.0436 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y 0.00000 Z 0.00000
- Transition Moments XX 0.00000 XY 0.24936 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ -0.34740 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X
-- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X
-- -------------------------------------------------------
-- Root 6 a1 0.387064423 a.u. ( 10.5325633 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.60463
-- Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000
-- Transition Moments YY -0.09429 YZ 0.00000 ZZ -0.45941
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 1.72772
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.91748 YZZ 0.00000
-- Transition Moments ZZZ 3.60522
-- Dipole Oscillator Strength 0.09433
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70666 X
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X
-+ ----------------------------------------------------------------------------
-+ Root 6 a1 0.387064423 a.u. 10.5326 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z -0.60463
-+ Transition Moments XX 0.62351 XY 0.00000 XZ -0.00000
-+ Transition Moments YY 0.09429 YZ -0.00000 ZZ 0.45941
-+ Dipole Oscillator Strength 0.09433
-
-- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X
-- Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X
-- -------------------------------------------------------
-- Root 7 b1 0.415497571 a.u. ( 11.3062690 eV)
-+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.08397 X
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70174 X
-+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X
-+ ----------------------------------------------------------------------------
-+ Root 7 b1 0.415497571 a.u. 11.3063 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.18810 X
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X
-- Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X
-- -------------------------------------------------------
-- Root 8 b1 0.466992134 a.u. ( 12.7075079 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X -0.47326 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.06973
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X
-+ ----------------------------------------------------------------------------
-+ Root 8 b1 0.466992134 a.u. 12.7075 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.06973
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 0.69308 X
-- Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X
-- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X
-- -------------------------------------------------------
-- Root 9 b1 0.480288084 a.u. ( 13.0693093 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X
-+ ----------------------------------------------------------------------------
-+ Root 9 b1 0.480288084 a.u. 13.0693 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-+ ----------------------------------------------------------------------------
- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.67952 X
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
-- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X
-- Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926843
-- Excitation energy = 0.265905122888
-- Excited state energy = -76.153832803955
-+ Ground state energy = -76.419737926671
-+ Excitation energy = 0.265905122904
-+ Excited state energy = -76.153832803767
-
-
-- Task times cpu: 41.6s wall: 41.7s
-+ Task times cpu: 32.7s wall: 32.8s
-
-
- NWChem Input Module
-@@ -2455,6 +2434,24 @@
- TDDFT H2O B3LYP/6-31G** QA TEST
-
-
-+
-+
-+ Summary of "ao basis" -> "ao basis" (cartesian)
-+ ------------------------------------------------------------------------------
-+ Tag Description Shells Functions and Types
-+ ---------------- ------------------------------ ------ ---------------------
-+ O 6-31G** 6 15 3s2p1d
-+ H 6-31G** 3 5 2s1p
-+
-+
-+ Symmetry analysis of basis
-+ --------------------------
-+
-+ a1 12
-+ a2 2
-+ b1 7
-+ b2 4
-+
- Caching 1-el integrals
-
- General Information
-@@ -2553,212 +2550,226 @@
- 6 a1 7 b1 8 b1 9 a1 10 b2
- 11 a1 12 b1 13 a1 14 a2 15 a1
-
-- Time after variat. SCF: 86.4
-- Time prior to 1st pass: 86.4
-+ Time after variat. SCF: 61.0
-+ Time prior to 1st pass: 61.0
-
- #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0%
-
-
- Integral file = ./tddft_h2o_dat.aoints.0
- Record size in doubles = 65536 No. of integs per rec = 43688
-- Max. records in memory = 2 Max. records in file = 58806
-+ Max. records in memory = 2 Max. records in file = 5897
- No. of bits per label = 8 No. of bits per value = 64
-
-
-+File balance: exchanges= 0 moved= 0 time= 0.0
-+
-+
- Grid_pts file = ./tddft_h2o_dat.gridpts.0
- Record size in doubles = 12289 No. of grid_pts per rec = 3070
-- Max. records in memory = 23 Max. recs in file = 313621
-+ Max. records in memory = 9 Max. recs in file = 31451
-
-
- Memory utilization after 1st SCF pass:
-- Heap Space remaining (MW): 15.97 15968603
-- Stack Space remaining (MW): 16.38 16383670
-+ Heap Space remaining (MW): 12.86 12863756
-+ Stack Space remaining (MW): 13.11 13106852
-
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
-- d= 0,ls=0.0,diis 1 -76.4197379268 -8.55D+01 4.11D-10 1.08D-16 86.9
-- 4.11D-10 1.08D-16
-- d= 0,ls=0.0,diis 2 -76.4197379268 -8.53D-13 2.55D-10 1.65D-16 87.2
-- 2.55D-10 1.65D-16
-+ d= 0,ls=0.0,diis 1 -76.4197379267 -8.55D+01 4.09D-10 1.06D-16 61.2
-+ 4.09D-10 1.06D-16
-+ d= 0,ls=0.0,diis 2 -76.4197379267 4.41D-13 2.53D-10 1.63D-16 61.3
-+ 2.53D-10 1.63D-16
-
-
-- Total DFT energy = -76.419737926844
-- One electron energy = -123.023475211477
-- Coulomb energy = 46.835826647225
-- Exchange-Corr. energy = -9.351530745144
-+ Total DFT energy = -76.419737926671
-+ One electron energy = -123.023475211887
-+ Coulomb energy = 46.835826647818
-+ Exchange-Corr. energy = -9.351530745154
- Nuclear repulsion energy = 9.119441382552
-
-- Numeric. integr. density = 10.000001105935
-+ Numeric. integr. density = 10.000001105854
-
-- Total iterative time = 0.8s
-+ 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 Alpha Molecular Orbital Analysis
- ------------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.3D-13, -7.9D-17, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -7.7D-14, 1.9D-16, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 1 -0.992881 1 O s
-+ 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
-- MO Center= -5.2D-11, -8.5D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= 1.7D-18, -9.9D-30, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422148 1 O s
-- 1 -0.210485 1 O s 21 0.151985 3 H s
-- 16 0.151985 2 H s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 8.0D-11, -1.4D-13, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 7.4D-12, 4.5D-14, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157241 2 H s 22 0.157241 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157241 2 H s 22 -0.157241 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= -1.2D-12, -2.2D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -1.9D-12, 8.8D-14, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552653 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -4.3D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= 1.9D-14, -1.3D-13, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
-- MO Center= 1.3D-11, 5.9D-14, -6.2D-01, r^2= 2.4D+00
-+ MO Center= -4.1D-12, 3.3D-14, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.261195 1 O s 17 0.969306 2 H s
-- 22 0.969306 3 H s 9 0.469996 1 O pz
-- 5 0.275960 1 O pz
-+ 6 1.261195 1 O s 17 -0.969306 2 H s
-+ 22 -0.969306 3 H s 9 -0.469996 1 O pz
-+ 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -6.0D-11, 7.3D-14, -5.7D-01, r^2= 2.5D+00
-+ MO Center= 2.8D-12, -2.1D-14, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 -1.286510 3 H s 17 1.286510 2 H s
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
- 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 4.4D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= -2.2D-12, -3.7D-25, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 17 0.795376 2 H s 22 -0.795376 3 H s
-- 16 -0.770846 2 H s 21 0.770846 3 H s
-- 12 0.460025 1 O dxz 3 0.202259 1 O px
-- 7 0.166493 1 O px
-+ 17 -0.795376 2 H s 22 0.795376 3 H s
-+ 16 0.770846 2 H s 21 -0.770846 3 H s
-+ 12 -0.460025 1 O dxz 3 -0.202259 1 O px
-+ 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.9D-10, -2.3D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= 1.2D-11, 1.8D-13, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.647807 1 O pz 22 0.601436 3 H s
-- 17 0.601436 2 H s 21 -0.566894 3 H s
-- 16 -0.566894 2 H s 9 0.558049 1 O pz
-- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
-- 23 0.164396 3 H px 18 -0.164396 2 H px
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
-+ 10 0.262150 1 O dxx 6 0.238812 1 O s
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
-- MO Center= -1.7D-13, 7.8D-12, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -9.1D-14, -1.3D-12, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 8 1.037304 1 O py 4 -0.959670 1 O py
-+ 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -2.1D-11, -7.5D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -6.2D-11, 1.1D-12, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.350166 1 O s 2 0.816728 1 O s
-- 9 -0.807033 1 O pz 5 0.529854 1 O pz
-- 21 -0.502429 3 H s 16 -0.502429 2 H s
-- 22 0.381525 3 H s 17 0.381525 2 H s
-- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
-+ 6 1.350166 1 O s 2 -0.816728 1 O s
-+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
-+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.2D-11, 1.2D-13, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 5.1D-11, -1.6D-23, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
-- MO Center= 2.1D-11, 4.7D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= -1.7D-12, -1.9D-13, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 3.527323 1 O s 2 -1.425462 1 O s
- 9 -0.990461 1 O pz 17 -0.770199 2 H s
- 22 -0.770199 3 H s 10 -0.625764 1 O dxx
- 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-- 21 -0.326676 3 H s 16 -0.326676 2 H s
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
-- MO Center= 5.3D-13, -1.6D-13, -1.3D-01, r^2= 7.7D-01
-+ MO Center= -6.1D-13, 3.3D-14, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 11 -1.177966 1 O dxy 24 0.350698 3 H py
-- 19 -0.350698 2 H py
-+ 11 1.177966 1 O dxy 19 0.350698 2 H py
-+ 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -6.1D-12, -9.3D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -7.0D-14, -2.3D-14, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -0.901910 1 O s 15 0.788597 1 O dzz
-- 9 0.519667 1 O pz 2 0.323896 1 O s
-- 10 -0.255739 1 O dxx 25 -0.248206 3 H pz
-- 20 -0.248206 2 H pz 13 -0.245549 1 O dyy
-- 21 0.237555 3 H s 16 0.237555 2 H s
-+ 6 0.901910 1 O s 15 -0.788597 1 O dzz
-+ 9 -0.519667 1 O pz 2 -0.323896 1 O s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- DFT Final Beta Molecular Orbital Analysis
- -----------------------------------------
-
- Vector 1 Occ=1.000000D+00 E=-1.913801D+01 Symmetry=a1
-- MO Center= -2.3D-13, -4.5D-17, 1.2D-01, r^2= 1.5D-02
-+ MO Center= -7.5D-14, 2.6D-16, 1.2D-01, r^2= 1.5D-02
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 1 -0.992881 1 O s
-+ 1 0.992881 1 O s
-
- Vector 2 Occ=1.000000D+00 E=-9.973140D-01 Symmetry=a1
-- MO Center= -5.3D-11, -8.4D-13, -8.7D-02, r^2= 5.0D-01
-+ MO Center= -1.5D-11, 3.0D-13, -8.7D-02, r^2= 5.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 2 0.467607 1 O s 6 0.422148 1 O s
-- 1 -0.210485 1 O s 21 0.151985 3 H s
-- 16 0.151985 2 H s
-+ 1 -0.210485 1 O s 16 0.151985 2 H s
-+ 21 0.151985 3 H s
-
- Vector 3 Occ=1.000000D+00 E=-5.149839D-01 Symmetry=b1
-- MO Center= 5.0D-11, 1.1D-22, -1.1D-01, r^2= 7.9D-01
-+ MO Center= 1.4D-11, -3.6D-24, -1.1D-01, r^2= 7.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 3 -0.513996 1 O px 7 -0.247229 1 O px
-- 16 -0.244124 2 H s 21 0.244124 3 H s
-- 17 -0.157241 2 H s 22 0.157241 3 H s
-+ 3 0.513996 1 O px 7 0.247229 1 O px
-+ 16 0.244124 2 H s 21 -0.244124 3 H s
-+ 17 0.157241 2 H s 22 -0.157241 3 H s
-
- Vector 4 Occ=1.000000D+00 E=-3.710237D-01 Symmetry=a1
-- MO Center= 8.2D-12, -2.8D-13, 1.9D-01, r^2= 7.0D-01
-+ MO Center= -7.3D-18, -1.2D-30, 1.9D-01, r^2= 7.0D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 5 0.552653 1 O pz 6 0.416361 1 O s
- 9 0.364042 1 O pz 2 0.174171 1 O s
-
- Vector 5 Occ=1.000000D+00 E=-2.919624D-01 Symmetry=b2
-- MO Center= -4.2D-13, 1.2D-12, 9.4D-02, r^2= 5.9D-01
-+ MO Center= -9.6D-14, -3.3D-13, 9.4D-02, r^2= 5.9D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 4 0.643967 1 O py 8 0.494567 1 O py
-
- Vector 6 Occ=0.000000D+00 E= 6.534605D-02 Symmetry=a1
-- MO Center= 3.0D-11, 9.2D-14, -6.2D-01, r^2= 2.4D+00
-+ MO Center= -5.1D-17, 1.1D-13, -6.2D-01, r^2= 2.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 1.261195 1 O s 17 -0.969306 2 H s
-@@ -2766,14 +2777,14 @@
- 5 -0.275960 1 O pz
-
- Vector 7 Occ=0.000000D+00 E= 1.512261D-01 Symmetry=b1
-- MO Center= -5.6D-11, 2.6D-23, -5.7D-01, r^2= 2.5D+00
-+ MO Center= 2.3D-12, -2.3D-14, -5.7D-01, r^2= 2.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 22 1.286510 3 H s 17 -1.286510 2 H s
-- 7 0.758485 1 O px 3 0.410623 1 O px
-+ 17 1.286510 2 H s 22 -1.286510 3 H s
-+ 7 -0.758485 1 O px 3 -0.410623 1 O px
-
- Vector 8 Occ=0.000000D+00 E= 7.568468D-01 Symmetry=b1
-- MO Center= 4.1D-10, 1.7D-13, -2.6D-01, r^2= 1.7D+00
-+ MO Center= 4.2D-13, -6.9D-25, -2.6D-01, r^2= 1.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 17 -0.795376 2 H s 22 0.795376 3 H s
-@@ -2782,66 +2793,66 @@
- 7 -0.166493 1 O px
-
- Vector 9 Occ=0.000000D+00 E= 8.055101D-01 Symmetry=a1
-- MO Center= -3.7D-10, -3.2D-13, -1.7D-01, r^2= 1.5D+00
-+ MO Center= -2.6D-12, -2.2D-14, -1.7D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 5 -0.647807 1 O pz 22 0.601436 3 H s
-- 17 0.601436 2 H s 21 -0.566894 3 H s
-- 16 -0.566894 2 H s 9 0.558049 1 O pz
-- 10 -0.262150 1 O dxx 6 -0.238812 1 O s
-- 23 0.164396 3 H px 18 -0.164396 2 H px
-+ 5 0.647807 1 O pz 17 -0.601436 2 H s
-+ 22 -0.601436 3 H s 16 0.566894 2 H s
-+ 21 0.566894 3 H s 9 -0.558049 1 O pz
-+ 10 0.262150 1 O dxx 6 0.238812 1 O s
-+ 18 0.164396 2 H px 23 -0.164396 3 H px
-
- Vector 10 Occ=0.000000D+00 E= 8.913504D-01 Symmetry=b2
-- MO Center= -2.1D-13, 7.4D-12, 1.1D-01, r^2= 1.1D+00
-+ MO Center= -6.5D-14, -6.1D-13, 1.1D-01, r^2= 1.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 8 -1.037304 1 O py 4 0.959670 1 O py
-
- Vector 11 Occ=0.000000D+00 E= 8.935286D-01 Symmetry=a1
-- MO Center= -1.7D-11, -7.0D-12, 2.6D-01, r^2= 1.5D+00
-+ MO Center= -6.3D-11, 8.3D-13, 2.6D-01, r^2= 1.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -1.350166 1 O s 2 0.816728 1 O s
-- 9 -0.807033 1 O pz 5 0.529854 1 O pz
-- 21 -0.502429 3 H s 16 -0.502429 2 H s
-- 22 0.381525 3 H s 17 0.381525 2 H s
-- 13 0.323630 1 O dyy 15 0.272322 1 O dzz
-+ 6 1.350166 1 O s 2 -0.816728 1 O s
-+ 9 0.807033 1 O pz 5 -0.529854 1 O pz
-+ 16 0.502429 2 H s 21 0.502429 3 H s
-+ 17 -0.381525 2 H s 22 -0.381525 3 H s
-+ 13 -0.323630 1 O dyy 15 -0.272322 1 O dzz
-
- Vector 12 Occ=0.000000D+00 E= 1.015566D+00 Symmetry=b1
-- MO Center= -1.4D-11, 1.1D-13, 1.2D-01, r^2= 1.6D+00
-+ MO Center= 6.6D-11, 2.5D-24, 1.2D-01, r^2= 1.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 7 -1.795569 1 O px 22 -0.963662 3 H s
-- 17 0.963662 2 H s 3 0.864461 1 O px
-- 12 0.157552 1 O dxz 16 0.152363 2 H s
-- 21 -0.152363 3 H s
-+ 7 1.795569 1 O px 17 -0.963662 2 H s
-+ 22 0.963662 3 H s 3 -0.864461 1 O px
-+ 12 -0.157552 1 O dxz 16 -0.152363 2 H s
-+ 21 0.152363 3 H s
-
- Vector 13 Occ=0.000000D+00 E= 1.175375D+00 Symmetry=a1
-- MO Center= 1.9D-11, 2.5D-13, -3.7D-01, r^2= 1.4D+00
-+ MO Center= -4.7D-13, -2.6D-13, -3.7D-01, r^2= 1.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
-- 6 -3.527323 1 O s 2 1.425462 1 O s
-- 9 0.990461 1 O pz 17 0.770199 2 H s
-- 22 0.770199 3 H s 10 0.625764 1 O dxx
-- 5 -0.351436 1 O pz 15 0.333460 1 O dzz
-- 21 0.326676 3 H s 16 0.326676 2 H s
-+ 6 3.527323 1 O s 2 -1.425462 1 O s
-+ 9 -0.990461 1 O pz 17 -0.770199 2 H s
-+ 22 -0.770199 3 H s 10 -0.625764 1 O dxx
-+ 5 0.351436 1 O pz 15 -0.333460 1 O dzz
-+ 16 -0.326676 2 H s 21 -0.326676 3 H s
-
- Vector 14 Occ=0.000000D+00 E= 1.529510D+00 Symmetry=a2
-- MO Center= 5.9D-13, -1.3D-13, -1.3D-01, r^2= 7.7D-01
-+ MO Center= 6.5D-14, 8.1D-14, -1.3D-01, r^2= 7.7D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 11 1.177966 1 O dxy 19 0.350698 2 H py
- 24 -0.350698 3 H py
-
- Vector 15 Occ=0.000000D+00 E= 1.537657D+00 Symmetry=a1
-- MO Center= -1.4D-12, 5.2D-14, 2.5D-02, r^2= 8.4D-01
-+ MO Center= -6.3D-13, 8.5D-15, 2.5D-02, r^2= 8.4D-01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 6 0.901910 1 O s 15 -0.788597 1 O dzz
- 9 -0.519667 1 O pz 2 -0.323896 1 O s
-- 10 0.255739 1 O dxx 25 0.248206 3 H pz
-- 20 0.248206 2 H pz 13 0.245549 1 O dyy
-- 21 -0.237555 3 H s 16 -0.237555 2 H s
-+ 10 0.255739 1 O dxx 20 0.248206 2 H pz
-+ 25 0.248206 3 H pz 13 0.245549 1 O dyy
-+ 16 -0.237555 2 H s 21 -0.237555 3 H s
-
-
- alpha - beta orbital overlaps
-@@ -2883,21 +2894,21 @@
-
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
-- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000
-+ 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 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 -0.803750 -0.401875 -0.401875 0.000000
-
- 2 2 0 0 -3.194729 -3.656402 -3.656402 4.118075
-- 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 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 -5.306781 -2.653391 -2.653391 0.000000
-- 2 0 1 1 0.000000 0.000000 0.000000 0.000000
-+ 2 0 1 1 0.000000 -0.000000 0.000000 0.000000
- 2 0 0 2 -4.442837 -3.236338 -3.236338 2.029839
-
-
-- Parallel integral file used 1 records with 0 large values
-+ Parallel integral file used 3 records with 0 large values
-
- NWChem TDDFT Module
- -------------------
-@@ -2938,7 +2949,7 @@
- Alpha electrons : 5
- Beta electrons : 5
- No. of roots : 9
-- Max subspacesize : 200
-+ Max subspacesize : 5800
- Max iterations : 100
- Target root : 1
- Target symmetry : none
-@@ -2948,26 +2959,26 @@
-
- Memory Information
- ------------------
-- Available GA space size is 32766750 doubles
-- Available MA space size is 32766274 doubles
-+ Available GA space size is 78641950 doubles
-+ Available MA space size is 26212596 doubles
- Length of a trial vector is 100 100
- Estimated peak GA usage is 189000 doubles
- Estimated peak MA usage is 1307600 doubles
-- Estimated peak DRA usage is 160000 doubles
-+ Estimated peak DRA usage is 4640000 doubles
-
-- 9 smallest eigenvalue differences
-+ 9 smallest eigenvalue differences (eV)
- --------------------------------------------------------
-- No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff)
-+ No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff)
- --------------------------------------------------------
-- 1 2 5 6 b2 0.06535 -0.29196 9.72
-- 2 1 5 6 b2 0.06535 -0.29196 9.72
-- 3 2 4 6 a1 0.06535 -0.37102 11.87
-- 4 1 4 6 a1 0.06535 -0.37102 11.87
-- 5 2 5 7 a2 0.15123 -0.29196 12.06
-- 6 1 5 7 a2 0.15123 -0.29196 12.06
-- 7 2 4 7 b1 0.15123 -0.37102 14.21
-- 8 1 4 7 b1 0.15123 -0.37102 14.21
-- 9 2 3 6 b1 0.06535 -0.51498 15.79
-+ 1 1 5 6 b2 -0.292 0.065 9.723
-+ 2 2 5 6 b2 -0.292 0.065 9.723
-+ 3 1 4 6 a1 -0.371 0.065 11.874
-+ 4 2 4 6 a1 -0.371 0.065 11.874
-+ 5 1 5 7 a2 -0.292 0.151 12.060
-+ 6 2 5 7 a2 -0.292 0.151 12.060
-+ 7 1 4 7 b1 -0.371 0.151 14.211
-+ 8 2 4 7 b1 -0.371 0.151 14.211
-+ 9 2 3 6 b1 -0.515 0.065 15.792
- --------------------------------------------------------
-
- Entering Davidson iterations
-@@ -2975,172 +2986,142 @@
-
- Iter NTrls NConv DeltaV DeltaE Time
- ---- ------ ------ --------- --------- ---------
-- 1 9 0 0.29E+00 0.10+100 3.9
-- 2 27 0 0.74E-01 0.30E-01 8.9
-- 3 45 0 0.11E-01 0.29E-02 9.0
-- 4 63 2 0.17E-02 0.44E-04 9.0
-- 5 77 6 0.22E-03 0.75E-06 7.2
-- 6 82 9 0.79E-04 0.53E-08 3.0
-+ 1 9 0 0.29E+00 0.10+100 3.5
-+ 2 27 0 0.74E-01 0.30E-01 6.8
-+ 3 45 0 0.11E-01 0.29E-02 7.6
-+ 4 63 2 0.17E-02 0.44E-04 8.7
-+ 5 77 6 0.22E-03 0.75E-06 7.1
-+ 6 82 9 0.79E-04 0.53E-08 3.4
- ---- ------ ------ --------- --------- ---------
- Convergence criterion met
-
-- Ground state a1 -76.419737927 a.u.
-- <S2> = 0.0000
-+ Ground state a1 -76.419737926671 a.u.
-+ <S2> = -0.0000
-
-- -------------------------------------------------------
-- Root 1 b2 0.265905121 a.u. ( 7.2356496 eV)
-+ ----------------------------------------------------------------------------
-+ Root 1 b2 0.265905121 a.u. 7.2356 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70637 X
-- Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X
-- -------------------------------------------------------
-- Root 2 b2 0.294221001 a.u. ( 8.0061642 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70637 X
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 0.70637 X
-+ ----------------------------------------------------------------------------
-+ Root 2 b2 0.294221001 a.u. 8.0062 eV
- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y -0.26890 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.08066 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY -0.93672 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY -1.60960 YYZ 0.00000 YZZ -0.72276
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.01418
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.26890 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ 0.08066 ZZ 0.00000
-+ Dipole Oscillator Strength 0.01418
-
-- Occ. 5 alpha b2 --- Virt. 6 alpha a1 0.70712 X
-- Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
-- -------------------------------------------------------
-- Root 3 a1 0.342027717 a.u. ( 9.3070517 eV)
-+ Occ. 5 alpha b2 --- Virt. 6 alpha a1 -0.70712 X
-+ Occ. 5 beta b2 --- Virt. 6 beta a1 -0.70712 X
-+ ----------------------------------------------------------------------------
-+ Root 3 a1 0.342027717 a.u. 9.3071 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 7 alpha b1 0.05593 X
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70377 X
-- Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
-- Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X
-- -------------------------------------------------------
-- Root 4 a2 0.348121082 a.u. ( 9.4728607 eV)
-+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.05593 X
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 -0.70377 X
-+ Occ. 3 beta b1 --- Virt. 7 beta b1 0.05593 X
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70377 X
-+ ----------------------------------------------------------------------------
-+ Root 4 a2 0.348121082 a.u. 9.4729 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X
-- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70590 X
-- -------------------------------------------------------
-- Root 5 a2 0.369097182 a.u. ( 10.0436496 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY -0.24936 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.34740 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 -0.70590 X
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70590 X
-+ ----------------------------------------------------------------------------
-+ Root 5 a2 0.369097182 a.u. 10.0436 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z -0.00000
-+ Transition Moments XX -0.00000 XY -0.24936 XZ -0.00000
-+ Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X
-- Occ. 5 beta b2 --- Virt. 7 beta b1 -0.70666 X
-- -------------------------------------------------------
-- Root 6 a1 0.387064421 a.u. ( 10.5325633 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z -0.60463
-- Transition Moments XX 0.62351 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.09429 YZ 0.00000 ZZ 0.45941
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ -1.72772
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ -0.91748 YZZ 0.00000
-- Transition Moments ZZZ -3.60522
-- Dipole Oscillator Strength 0.09433
-+ Occ. 5 alpha b2 --- Virt. 7 alpha b1 0.70666 X
-+ Occ. 5 beta b2 --- Virt. 7 beta b1 0.70666 X
-+ ----------------------------------------------------------------------------
-+ Root 6 a1 0.387064421 a.u. 10.5326 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.60463
-+ Transition Moments XX -0.62351 XY 0.00000 XZ 0.00000
-+ Transition Moments YY -0.09429 YZ -0.00000 ZZ -0.45941
-+ Dipole Oscillator Strength 0.09433
-
-- Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X
-- Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X
-- Occ. 3 beta b1 --- Virt. 7 beta b1 0.08397 X
-- Occ. 4 beta a1 --- Virt. 6 beta a1 -0.70174 X
-- -------------------------------------------------------
-- Root 7 b1 0.415497570 a.u. ( 11.3062690 eV)
-+ Occ. 3 alpha b1 --- Virt. 7 alpha b1 -0.08397 X
-+ Occ. 4 alpha a1 --- Virt. 6 alpha a1 0.70174 X
-+ Occ. 3 beta b1 --- Virt. 7 beta b1 -0.08397 X
-+ Occ. 4 beta a1 --- Virt. 6 beta a1 0.70174 X
-+ ----------------------------------------------------------------------------
-+ Root 7 b1 0.415497570 a.u. 11.3063 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.00000 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.18810 X
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.67963 X
-- -------------------------------------------------------
-- Root 8 b1 0.466992133 a.u. ( 12.7075079 eV)
-- <S2> = 0.0000
-- -------------------------------------------------------
-- Transition Moments X -0.47326 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.58527
-- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX -2.47430 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY -0.51688 XYZ 0.00000 XZZ -1.56810
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.06973
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 -0.18810 X
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.67963 X
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.18810 X
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.67963 X
-+ ----------------------------------------------------------------------------
-+ Root 8 b1 0.466992133 a.u. 12.7075 eV
-+ <S2> = -0.0000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X -0.47326 Y -0.00000 Z 0.00000
-+ Transition Moments XX -0.00000 XY -0.00000 XZ 0.58527
-+ Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000
-+ Dipole Oscillator Strength 0.06973
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X
-- Occ. 3 beta b1 --- Virt. 6 beta a1 -0.13669 X
-- Occ. 4 beta a1 --- Virt. 7 beta b1 0.69308 X
-- -------------------------------------------------------
-- Root 9 b1 0.480288082 a.u. ( 13.0693093 eV)
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.13669 X
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.69308 X
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 0.13669 X
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 -0.69308 X
-+ ----------------------------------------------------------------------------
-+ Root 9 b1 0.480288083 a.u. 13.0693 eV
- <S2> = 2.0000
-- -------------------------------------------------------
-- Transition Moments X 0.00000 Y 0.00000 Z 0.00000
-- Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000
-+ ----------------------------------------------------------------------------
-+ Transition Moments X 0.00000 Y 0.00000 Z -0.00000
-+ Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000
- Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000
-- Transition Moments XXX 0.00000 XXY 0.00000 XXZ 0.00000
-- Transition Moments XYY 0.00000 XYZ 0.00000 XZZ 0.00000
-- Transition Moments YYY 0.00000 YYZ 0.00000 YZZ 0.00000
-- Transition Moments ZZZ 0.00000
-- Dipole Oscillator Strength 0.00000
-+ Dipole Oscillator Strength 0.00000
-
-- Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X
-- Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
-- Occ. 3 beta b1 --- Virt. 6 beta a1 0.67952 X
-- Occ. 4 beta a1 --- Virt. 7 beta b1 -0.18911 X
-+ Occ. 3 alpha b1 --- Virt. 6 alpha a1 0.67952 X
-+ Occ. 4 alpha a1 --- Virt. 7 alpha b1 -0.18911 X
-+ Occ. 3 beta b1 --- Virt. 6 beta a1 -0.67952 X
-+ Occ. 4 beta a1 --- Virt. 7 beta b1 0.18911 X
-
- Target root = 1
- Target symmetry = none
-- Ground state energy = -76.419737926844
-- Excitation energy = 0.265905120853
-- Excited state energy = -76.153832805991
-+ Ground state energy = -76.419737926671
-+ Excitation energy = 0.265905120881
-+ Excited state energy = -76.153832805789
-
-
-- Task times cpu: 41.8s wall: 42.3s
-+ Task times cpu: 37.6s wall: 37.8s
-+
-+
-+ NWChem Input Module
-+ -------------------
-+
-+
- Summary of allocated global arrays
- -----------------------------------
- No active global arrays
-@@ -3151,11 +3132,12 @@
- ------------------------------
-
- create destroy get put acc scatter gather read&inc
--calls: 9.95e+04 9.95e+04 1.31e+06 5.62e+05 7.23e+05 2264 0 0
--number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00
--bytes total: 1.18e+09 3.11e+08 8.59e+08 1.13e+07 0.00e+00 0.00e+00
--bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
--Max memory consumed for GA by this process: 2848800 bytes
-+calls: 5905 5905 6.68e+05 4.70e+05 2.75e+05 2264 0 1618
-+number of processes/call 1.21e+00 1.59e+00 1.49e+00 0.00e+00 0.00e+00
-+bytes total: 4.91e+08 1.20e+08 3.12e+08 1.80e+03 0.00e+00 1.29e+04
-+bytes remote: 1.37e+07 3.31e+07 7.18e+07 0.00e+00 0.00e+00 0.00e+00
-+Max memory consumed for GA by this process: 10689000 bytes
-+
- MA_summarize_allocated_blocks: starting scan ...
- MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
- MA usage statistics:
-@@ -3164,20 +3146,13 @@
- heap stack
- ---- -----
- current number of blocks 0 0
-- maximum number of blocks 24 49
-+ maximum number of blocks 24 51
- current total bytes 0 0
-- maximum total bytes 3323184 22511240
-- maximum total K-bytes 3324 22512
-- maximum total M-bytes 4 23
-+ maximum total bytes 1947536 22511464
-+ maximum total K-bytes 1948 22512
-+ maximum total M-bytes 2 23
-
-
-- NWChem Input Module
-- -------------------
--
--
--
--
--
- CITATION
- --------
- Please cite the following reference when publishing
-@@ -3191,20 +3166,25 @@
- Comput. Phys. Commun. 181, 1477 (2010)
- doi:10.1016/j.cpc.2010.04.018
-
-- AUTHORS & CONTRIBUTORS
-- ----------------------
-- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
-- M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
-- J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
-- R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
-- V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-- Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-- G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
-- R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
-- D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
-- K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
-- B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
-- X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
-- M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
-+ 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: 128.2s wall: 129.0s
-+ Total times cpu: 98.5s wall: 99.0s
diff --git a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch b/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch
deleted file mode 100755
index d32442df27cd64d4aa645adbe1833780c8bd02b2..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/tools_lib64.patch
+++ /dev/null
@@ -1,14 +0,0 @@
-Index: src/config/makefile.h
-===================================================================
---- src/config/makefile.h (revision 27828)
-+++ src/config/makefile.h (revision 27829)
-@@ -99,7 +99,8 @@
- ifdef OLD_GA
- LIBPATH = -L$(SRCDIR)/tools/lib/$(TARGET)
- else
-- LIBPATH = -L$(SRCDIR)/tools/install/lib
-+ TOOLSLIB = $(shell grep libdir\ = $(NWCHEM_TOP)/src/tools/build/Makefile |grep -v pkgl|cut -b 25-)
-+ LIBPATH = -L$(SRCDIR)/tools/install/$(TOOLSLIB)
- endif
-
- #
diff --git a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch b/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch
deleted file mode 100755
index f0710af45f9eee6b26311a0206a0c1e95268c634..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch
+++ /dev/null
@@ -1,551 +0,0 @@
-Index: src/NWints/texas/assemblx.f
-===================================================================
---- src/NWints/texas/assemblx.f (revision 28366)
-+++ src/NWints/texas/assemblx.f (working copy)
-@@ -133,7 +133,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -258,7 +260,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
-@@ -346,7 +350,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
-@@ -428,7 +434,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -626,7 +634,9 @@
- character*11 scftype
- character*8 where
- common /runtype/ scftype,where
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
- common/obarai/
-@@ -913,7 +923,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- C
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -972,7 +984,9 @@
- implicit real*8 (a-h,o-z)
- logical firstc
- c
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -1045,7 +1059,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -1131,7 +1147,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -1217,7 +1235,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- C
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6)
-@@ -1385,7 +1405,9 @@
- character*11 scftype
- character*8 where
- common /runtype/ scftype,where
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
- common/obarai/
-@@ -1659,7 +1681,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension bfij1(nbls,lt3,lt4)
-@@ -1707,7 +1731,9 @@
- * bfij3,lt3,lt4, factij, indx, ij3b,kl3b)
- implicit real*8 (a-h,o-z)
- logical firstc
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension bfij3(nbls,lt3,lt4)
-@@ -1762,7 +1788,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension bf2l1(nbls,lt3,lt4)
-@@ -1829,7 +1857,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension bf3l(nbls,lt5,lt6)
-@@ -1895,7 +1925,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6)
- cccc dimension facti(*), factkl(*)
-@@ -2018,7 +2050,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
-@@ -2110,7 +2144,9 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
-@@ -2196,7 +2232,9 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-Index: src/NWints/texas/derivat.f
-===================================================================
---- src/NWints/texas/derivat.f (revision 28366)
-+++ src/NWints/texas/derivat.f (working copy)
-@@ -16,7 +16,9 @@
- c
- implicit real*8 (a-h,o-z)
- c
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter (lpar1=34)
-+ common /logic4/ nfu(lpar1)
- common /big/ bl(1)
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
-@@ -289,9 +291,15 @@
- * nqij,nqkl, deriv, xab,xcd, xyab,xycd)
- implicit real*8 (a-h,o-z)
- c
-- common /logic4/ nfu(1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- dimension buf2(nbls,lnijr,lnklr,ngcd)
- dimension deriv(6,nbls,lnij,lnkl,ngcd)
-@@ -374,7 +382,9 @@
- c
- implicit real*8 (a-h,o-z)
- c
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
- common/obarai/
-@@ -705,10 +715,15 @@
- c second-der. That's why dimension for buf2(ndim,*,*,*,*) has ndim=4
- c for first- and ndim=10 for second-derivatives.
- c
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- cccc dimension buf2(4,nbls,lnijr,lnklr,ngcd) OR buf2(10,etc.)
- c2002 dimension buf2(ndim,nbls,lnijr,lnklr,ngcd)
-@@ -862,7 +877,9 @@
- c
- implicit real*8 (a-h,o-z)
- c
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter(lpar1=34)
-+ common /logic4/ nfu(lpar1)
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
- common/obarai/
-@@ -1131,10 +1148,15 @@
- * nqij,nqkl,der2,xab)
- implicit real*8 (a-h,o-z)
- c
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
-@@ -1386,10 +1408,15 @@
- * nqij,nqkl,
- * nder_aa,der2)
- implicit real*8 (a-h,o-z)
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
- dimension der2(45,nbls,lnij,lnkl,ngcd)
-@@ -1462,10 +1489,15 @@
- * nqij,nqkl,
- * nder_cc,der2)
- implicit real*8 (a-h,o-z)
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
-@@ -1533,10 +1565,15 @@
- * nqij,nqkl,
- * nder_bb,der2,xab)
- implicit real*8 (a-h,o-z)
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
-@@ -1592,10 +1629,15 @@
- * nqij,nqkl,
- * nder_ab,der2,xab)
- implicit real*8 (a-h,o-z)
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
-@@ -1668,10 +1710,15 @@
- * nqij,nqkl,
- * nder_ac,der2)
- implicit real*8 (a-h,o-z)
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
-@@ -1742,10 +1789,15 @@
- * nqij,nqkl,
- * nder_bc,der2,xab)
- implicit real*8 (a-h,o-z)
-- common /logic4/ nfu(1)
-- common /logic9/ nia(3,1)
-- common /logic10/ nmxyz(3,1)
-- common /logic11/ npxyz(3,1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
- dimension buf2(nbls,lnijr,lnklr,ngcd,10)
-Index: src/NWints/texas/gencon.f
-===================================================================
---- src/NWints/texas/gencon.f (revision 28366)
-+++ src/NWints/texas/gencon.f (working copy)
-@@ -388,7 +388,15 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax,
- * nqi,nqj,nqk,nql,nsij,nskl,
- * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension buf2(nbls,lt1,lt2,ngcd)
-@@ -466,7 +474,15 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- c
-- common /logic4/ nfu(1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
-@@ -579,7 +595,15 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax,
- * nqi,nqj,nqk,nql,nsij,nskl,
- * nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg
-- common /logic4/ nfu(1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- dimension indx(*)
- dimension xt1(nbls1,lt1,lt2)
- dimension gcoef(nbls,ngcd)
-Index: src/NWints/texas/shells.f
-===================================================================
---- src/NWints/texas/shells.f (revision 28366)
-+++ src/NWints/texas/shells.f (working copy)
-@@ -5,7 +5,12 @@
- common /contr/ ngci,ngcj,ngck,ngcl,lci,lcj,lck,lcl,lcij,lckl
- common /lengt/ ilen,jlen,klen,llen, ilen1,jlen1,klen1,llen1
- common /gcont/ ngci1,ngcj1,ngck1,ngcl1,ngcd
-- common /logic2/ len(1)
-+ integer lpar1,lpar4,lpar5
-+ parameter(lpar1=34,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
- dimension inx(12,*)
- c
- c This subroutine sets up TYPE and LENGTH of shells and
-@@ -93,10 +98,12 @@
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- C
-- common /logic1/ ndege(1)
-- common /logic2/ len(1)
-- common /logic3/ lensm(1)
-- common /logic4/ nfu(1)
-+ integer lpar1,lpar4,lpar5
-+ parameter(lpar1=34,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
- c
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
-@@ -237,7 +244,15 @@
- * lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
- * NQI,NQJ,NQK,NQL,NSIJ,NSKL,
- * NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
-- common /logic3/ lensm(1)
-+ integer lpar1,lpar2,lpar3,lpar4,lpar5
-+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
-+ common /logic1/ ndege(lpar4)
-+ common /logic2/ len(lpar4)
-+ common /logic3/ lensm(lpar5)
-+ common /logic4/ nfu(lpar1)
-+ common /logic9/ nia(3,lpar2)
-+ common /logic10/ nmxyz(3,lpar2)
-+ common /logic11/ npxyz(3,lpar3)
- c
- C************************************************************
- c
-Index: src/NWints/texas/zeroint.f
-===================================================================
---- src/NWints/texas/zeroint.f (revision 28366)
-+++ src/NWints/texas/zeroint.f (working copy)
-@@ -12,7 +12,9 @@
- character*11 scftype
- character*8 where
- common /runtype/ scftype,where
-- common /logic4/ nfu(1)
-+ integer lpar1
-+ parameter (lpar1=34)
-+ common /logic4/ nfu(lpar1)
- COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
- common /lcases/ lcase
- common/obarai/
diff --git a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch b/var/spack/repos/builtin/packages/nwchem/xccvs98.patch
deleted file mode 100755
index 2a626649780cd6b5736cc5160faff0194509a1ef..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/xccvs98.patch
+++ /dev/null
@@ -1,54 +0,0 @@
-Index: src/nwdft/xc/xc_cvs98.F
-===================================================================
---- src/nwdft/xc/xc_cvs98.F (revision 27970)
-+++ src/nwdft/xc/xc_cvs98.F (revision 27971)
-@@ -160,12 +160,10 @@
- GAA = ( delrho(n,1,1)*delrho(n,1,1) +
- & delrho(n,2,1)*delrho(n,2,1) +
- & delrho(n,3,1)*delrho(n,3,1))/4.0d0
-- if(sqrt(gaa).lt.dtol) goto 20
- c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide
- c the tau by 2 here
-
- TA = tau(n,1)
-- if(ta.lt.dtol) goto 20
-
- Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA,
- & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy)
-@@ -213,7 +211,6 @@
- c In the bc95css subroutine, we use 2*TA as the tau
- c
- TA = tau(n,1)*2.0d0
-- if(ta.lt.dtol) goto 25
-
- Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA,
- & ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy)
-@@ -235,7 +232,6 @@
- c
- 25 continue
- PB = rho(n,3)
-- if(PB.le.DTol) go to 30
- GBB = delrho(n,1,2)*delrho(n,1,2) +
- & delrho(n,2,2)*delrho(n,2,2) +
- & delrho(n,3,2)*delrho(n,3,2)
-@@ -242,7 +238,6 @@
-
- TB = tau(n,2)*2.0d0
-
-- if(tb.lt.dtol) goto 30
- Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB,
- & ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy)
- Ec = Ec + FB*qwght(n)
-@@ -378,10 +373,9 @@
- else
- call errquit("vs98ss: illegal value of ijzy",ijzy,UERR)
- endif
--couch
--c DTol =1.0d-7
-+
- dtol=tol_rho
-- If(PX.le.DTol) then
-+ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then
- EUEG = Zero
- Chi = Zero
- EUEGP = Zero
diff --git a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch b/var/spack/repos/builtin/packages/nwchem/zgesdv.patch
deleted file mode 100755
index 4e3b76c1978d0020850dc08a348338f97d5537ab..0000000000000000000000000000000000000000
--- a/var/spack/repos/builtin/packages/nwchem/zgesdv.patch
+++ /dev/null
@@ -1,55 +0,0 @@
-Index: src/64to32blas/xgesvd.F
-===================================================================
---- src/64to32blas/xgesvd.F (revision 0)
-+++ src/64to32blas/xgesvd.F (revision 28050)
-@@ -0,0 +1,25 @@
-+ SUBROUTINE XGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU,
-+ $ VT, LDVT, WORK, LWORK, RWORK, INFO )
-+* $Id: ygesvd.F 19697 2010-10-29 16:57:34Z d3y133 $
-+ implicit none
-+#include "y64.fh"
-+ CHARACTER JOBU, JOBVT
-+ INTEGER INFO, LDA, LDU, LDVT, LWORK, M, N
-+ DOUBLE PRECISION A( LDA, * ), S( * ), U( LDU, * ),
-+ $ VT( LDVT, * ), WORK( * ), RWORK(*)
-+c
-+ INTGR4 INFO4, LDA4, LDU4, LDVT4, LWORK4, M4, N4
-+c
-+ lda4=lda
-+ ldu4=ldu
-+ ldvt4=ldvt
-+ m4=m
-+ n4=n
-+ lwork4=lwork
-+c
-+ call ZGESVD( JOBU, JOBVT, M4, N4, A, LDA4, S, U, LDU4,
-+ $ VT, LDVT4, WORK, LWORK4, RWORK, INFO4 )
-+ info=info4
-+
-+ RETURN
-+ END
-Index: src/64to32blas/GNUmakefile
-===================================================================
---- src/64to32blas/GNUmakefile (revision 28049)
-+++ src/64to32blas/GNUmakefile (revision 28050)
-@@ -10,7 +10,7 @@
- ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o \
- ifily.o\
- xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o \
-- ixamax.o
-+ ixamax.o xgesvd.o
-
- ifeq ($(BLAS_SIZE),8)
- LIB_DEFINES += -DUSE_INTEGER8
-Index: src/config/data.64_to_32
-===================================================================
---- src/config/data.64_to_32 (revision 28049)
-+++ src/config/data.64_to_32 (revision 28050)
-@@ -50,6 +50,7 @@
- zdotc xdotc
- zdscal xsscal
- zgemm xgemm
-+zgesvd xgesvd
- zgemv xgemv
- zgerc xgerc
- zhemm xhemm
diff --git a/var/spack/repos/builtin/packages/openscenegraph/package.py b/var/spack/repos/builtin/packages/openscenegraph/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..565941ff0e9662f583c47551d8fdd77b4ad42e3e
--- /dev/null
+++ b/var/spack/repos/builtin/packages/openscenegraph/package.py
@@ -0,0 +1,77 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+
+from spack import *
+
+
+class Openscenegraph(Package):
+ """OpenSceneGraph is an open source, high performance 3D graphics toolkit
+ that's used in a variety of visual simulation applications."""
+
+ homepage = "http://www.openscenegraph.org"
+ url = "http://trac.openscenegraph.org/downloads/developer_releases/OpenSceneGraph-3.2.3.zip"
+
+ version('3.2.3', '02ffdad7744c747d8fad0d7babb58427')
+ version('3.1.5', '1c90b851b109849c985006486ef59822')
+
+ variant('debug', default=False, description='Builds a debug version of the library')
+ variant('shared', default=True, description='Builds a shared version of the library')
+
+ depends_on('cmake@2.8.7:', type='build')
+ depends_on('qt@4:')
+ depends_on('zlib')
+
+ def install(self, spec, prefix):
+ build_type = 'Debug' if '+debug' in spec else 'Release'
+ shared_status = 'ON' if '+shared' in spec else 'OFF'
+
+ cmake_args = std_cmake_args[:]
+ cmake_args.extend([
+ '-DCMAKE_BUILD_TYPE={0}'.format(build_type),
+ '-DDYNAMIC_OPENSCENEGRAPH={0}'.format(shared_status),
+ '-DDYNAMIC_OPENTHREADS={0}'.format(shared_status),
+ ])
+
+ # NOTE: This is necessary in order to allow OpenSceneGraph to compile
+ # despite containing a number of implicit bool to int conversions.
+ if spec.satisfies('%gcc'):
+ cmake_args.extend([
+ '-DCMAKE_C_FLAGS=-fpermissive',
+ '-DCMAKE_CXX_FLAGS=-fpermissive',
+ ])
+
+ with working_dir('spack-build', create=True):
+ cmake(
+ '..',
+ '-DZLIB_INCLUDE_DIR={0}'.format(spec['zlib'].prefix.include),
+ '-DZLIB_LIBRARY={0}/libz.{1}'.format(spec['zlib'].prefix.lib,
+ dso_suffix),
+ '-DBUILD_OSG_APPLICATIONS=OFF',
+ '-DOSG_NOTIFY_DISABLED=ON',
+ '-DLIB_POSTFIX=',
+ *cmake_args
+ )
+ make()
+ make('install')
diff --git a/var/spack/repos/builtin/packages/qt/package.py b/var/spack/repos/builtin/packages/qt/package.py
index f04f05ec89bf64ac9f702ed5433d1d2b3712c994..6447d7d6d400b9e2cca72241951e45441e9da692 100644
--- a/var/spack/repos/builtin/packages/qt/package.py
+++ b/var/spack/repos/builtin/packages/qt/package.py
@@ -6,7 +6,7 @@
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
-# For details, see https://github.com/llnl/spack # NOQA: ignore=E501
+# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
@@ -29,9 +29,9 @@
class Qt(Package):
"""Qt is a comprehensive cross-platform C++ application framework."""
- homepage = 'http://qt.io' # NOQA: ignore=E501
- url = 'http://download.qt.io/archive/qt/5.7/5.7.0/single/qt-everywhere-opensource-src-5.7.0.tar.gz' # NOQA: ignore=E501
- list_url = 'http://download.qt.io/archive/qt/' # NOQA: ignore=E501
+ homepage = 'http://qt.io'
+ url = 'http://download.qt.io/archive/qt/5.7/5.7.0/single/qt-everywhere-opensource-src-5.7.0.tar.gz'
+ list_url = 'http://download.qt.io/archive/qt/'
list_depth = 4
version('5.7.0', '9a46cce61fc64c20c3ac0a0e0fa41b42')
@@ -48,12 +48,13 @@ class Qt(Package):
variant('krellpatch', default=False, description="Build with openspeedshop based patch.")
variant('mesa', default=False, description="Depend on mesa.")
variant('gtk', default=False, description="Build with gtkplus.")
+ variant('webkit', default=False, description="Build the Webkit extension")
variant('examples', default=False, description="Build examples.")
variant('dbus', default=False, description="Build with D-Bus support.")
patch('qt3krell.patch', when='@3.3.8b+krellpatch')
- # https://github.com/xboxdrv/xboxdrv/issues/188 # NOQA: ignore=E501
+ # https://github.com/xboxdrv/xboxdrv/issues/188
patch('btn_trigger_happy.patch', when='@5.7.0:')
patch('qt4-corewlan-new-osx.patch', when='@4')
@@ -62,7 +63,7 @@ class Qt(Package):
# Use system openssl for security.
depends_on("openssl")
-
+ depends_on("glib")
depends_on("gtkplus", when='+gtk')
depends_on("libxml2")
depends_on("zlib")
@@ -72,18 +73,24 @@ class Qt(Package):
depends_on("libpng", when='@4:')
depends_on("libmng")
depends_on("jpeg")
-
- # Webkit
- # depends_on("gperf")
- # depends_on("flex", type='build')
- # depends_on("bison", type='build')
- # depends_on("ruby", type='build')
depends_on("icu4c")
# OpenGL hardware acceleration
depends_on("mesa", when='@4:+mesa')
depends_on("libxcb", when=sys.platform != 'darwin')
+ # Webkit
+ depends_on("flex", when='+webkit', type='build')
+ depends_on("bison", when='+webkit', type='build')
+ depends_on("gperf", when='+webkit')
+ depends_on("fontconfig", when='+webkit')
+
+ # Multimedia
+ # depends_on("gstreamer", when='+multimedia')
+ # depends_on("pulse", when='+multimedia')
+ # depends_on("flac", when='+multimedia')
+ # depends_on("ogg", when='+multimedia')
+
def url_for_version(self, version):
# URL keeps getting more complicated with every release
url = self.list_url
@@ -115,12 +122,15 @@ def url_for_version(self, version):
return url
- def setup_environment(self, spack_env, env):
- env.set('QTDIR', self.prefix)
+ def setup_environment(self, spack_env, run_env):
+ run_env.set('QTDIR', self.prefix)
def setup_dependent_environment(self, spack_env, run_env, dspec):
spack_env.set('QTDIR', self.prefix)
+ def setup_dependent_package(self, module, ext_spec):
+ module.qmake = Executable(join_path(self.spec.prefix.bin, 'qmake'))
+
def patch(self):
if self.spec.satisfies('@4'):
# Fix qmake compilers in the default mkspec
@@ -130,7 +140,7 @@ def patch(self):
'mkspecs/common/g++-base.conf')
# Necessary to build with GCC 6 and other modern compilers
- # http://stackoverflow.com/questions/10354371/ # NOQA: ignore=E501
+ # http://stackoverflow.com/questions/10354371/
filter_file('(^QMAKE_CXXFLAGS .*)', r'\1 -std=gnu++98',
'mkspecs/common/gcc-base.conf')
@@ -211,7 +221,7 @@ def common_config_args(self):
# Don't disable all the database drivers, but should
# really get them into spack at some point.
- @when('@3') # NOQA: ignore=F811
+ @when('@3')
def configure(self):
# A user reported that this was necessary to link Qt3 on ubuntu
os.environ['LD_LIBRARY_PATH'] = os.getcwd() + '/lib'
@@ -222,36 +232,40 @@ def configure(self):
'-release',
'-fast')
- @when('@4') # NOQA: ignore=F811
+ @when('@4')
def configure(self):
configure('-fast',
- '-no-webkit',
- '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'),
+ '-{0}gtkstyle'.format('' if '+gtk' in self.spec else 'no-'),
+ '-{0}webkit'.format('' if '+webkit' in self.spec else 'no-'),
'-arch', str(self.spec.architecture.target),
*self.common_config_args)
- @when('@5.0:5.6') # NOQA: ignore=F811
+ @when('@5.0:5.6')
def configure(self):
+ webkit_args = [] if '+webkit' in self.spec else ['-skip', 'qtwebkit']
configure('-no-eglfs',
'-no-directfb',
- '{0}-gtkstyle'.format('' if '+gtk' in self.spec else '-no'),
- '-skip', 'qtwebkit',
- *self.common_config_args)
+ '-{0}gtkstyle'.format('' if '+gtk' in self.spec else 'no-'),
+ *(webkit_args + self.common_config_args))
- @when('@5.7:') # NOQA: ignore=F811
+ @when('@5.7:')
def configure(self):
- args = self.common_config_args
+ config_args = self.common_config_args
if not sys.platform == 'darwin':
- args.extend([
+ config_args.extend([
'-qt-xcb',
])
+ if '~webkit' in self.spec:
+ config_args.extend([
+ '-skip', 'webengine',
+ ])
+
configure('-no-eglfs',
'-no-directfb',
- '{0}-gtk'.format('' if '+gtk' in self.spec else '-no'),
- '-skip', 'webengine',
- *args)
+ '-{0}gtk'.format('' if '+gtk' in self.spec else 'no-'),
+ *config_args)
def install(self, spec, prefix):
self.configure()
diff --git a/var/spack/repos/builtin/packages/sdl2/package.py b/var/spack/repos/builtin/packages/sdl2/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..98f8861fedaaf0c95e478c7add629c441546ad21
--- /dev/null
+++ b/var/spack/repos/builtin/packages/sdl2/package.py
@@ -0,0 +1,45 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class Sdl2(Package):
+ """Simple DirectMedia Layer is a cross-platform development library designed
+ to provide low level access to audio, keyboard, mouse, joystick, and
+ graphics hardware via OpenGL and Direct3D."""
+
+ homepage = "https://wiki.libsdl.org/FrontPage"
+ url = "https://libsdl.org/release/SDL2-2.0.5.tar.gz"
+
+ version('2.0.5', 'd4055424d556b4a908aa76fad63abd3c')
+
+ depends_on('cmake', type='build')
+
+ def install(self, spec, prefix):
+ with working_dir('spack-build', create=True):
+ cmake('..', *std_cmake_args)
+
+ make()
+ make('install')
diff --git a/var/spack/repos/builtin/packages/sdl2_image/package.py b/var/spack/repos/builtin/packages/sdl2_image/package.py
new file mode 100644
index 0000000000000000000000000000000000000000..5df207ac55b17c4fefde5dbb8ea3475ec05d8029
--- /dev/null
+++ b/var/spack/repos/builtin/packages/sdl2_image/package.py
@@ -0,0 +1,43 @@
+##############################################################################
+# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/llnl/spack
+# Please also see the LICENSE file for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+from spack import *
+
+
+class Sdl2Image(Package):
+ """SDL is designed to provide the bare bones of creating a graphical
+ program. """
+
+ homepage = "http://sdl.beuc.net/sdl.wiki/SDL_image"
+ url = "https://www.libsdl.org/projects/SDL_image/release/SDL2_image-2.0.1.tar.gz"
+
+ version('2.0.1', 'd94b94555ba022fa249a53a021dc3606')
+
+ depends_on('sdl2')
+
+ def install(self, spec, prefix):
+ configure('--prefix={0}'.format(prefix))
+
+ make()
+ make('install')
diff --git a/var/spack/repos/builtin/packages/texlive/package.py b/var/spack/repos/builtin/packages/texlive/package.py
index 9b947787d2c67ed2d97b06ea940fedf7559d81d7..c9c677e2b1c15290db1582ea61528894539ae8de 100644
--- a/var/spack/repos/builtin/packages/texlive/package.py
+++ b/var/spack/repos/builtin/packages/texlive/package.py
@@ -32,7 +32,7 @@ class Texlive(Package):
homepage = "http://www.tug.org/texlive"
- version('live', 'e671eea7f142c438959493cc42a2a59b',
+ version('live', '8402774984c67fed4a18b7f6491243a6',
url="http://mirror.ctan.org/systems/texlive/tlnet/install-tl-unx.tar.gz")
# There does not seem to be a complete list of schemes.